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NASA NTRSDate not supplied

Rational Design of Nanoplasmonic Array Geometries for Biosensing

Background: Molecular diagnostics provide early and accurate diagnosis, which is essential for the prevention and treatment of infectious as well as chronic diseases. These tests are designed to detect disease-specific bioanalytes such as nucleic acid (DNA or RNA) or protein (antigens, antibodies) biomarkers. In the context of infectious disease diagnosis, nucleic acid-based detection methods are known to provide more specific and sensitive results. Here, the presence of a unique sequence belonging to the pathogenic genomic material is targeted to identify species, organism, genera and/or antimicrobial resistant gene markers. The majority of the common nucleic acid based diagnostic techniques require amplification (polymerase chain reaction, isothermal amplification etc.) of the pathogenic genetic material prior to detection impacting diagnostic speed, complexity, and cost thereby limiting ease of use. Thus, the development of simplified nucleic acid-based diagnostics that can be even used in resource-poor settings may hugely benefit patients across the globe. Nanopath is a molecular diagnostics company utilizing a solid-state nanosensor to enable sequence-specific detection of target nucleic acids without the need of amplification. These nanostructures enable ultra-sensitive biomarker detection using geometric, feature-dependent properties highly dependent on the local dielectric environment, allowing them to be sensitive to low concentration binding events. This paper describes an application of this approach to provide highly relevant clinical information within a single doctor’s office visit. Intro: The Nanopath team is in collaboration with NASA (National Aeronautics and Space Administration) and NIST (National Institute of Standards and Technology) to push the bounds of the fundamental physics associated with their biosensing platform. The ability of metals to support electromagnetic surface waves gives rise to surface plasmons when optically illuminated. This property, and its strong sensitivity to changes in the local refractive index, allows for the use of metal nanoparticles as ultra-sensitive transducers. In prior work by members of this team, ensembles of randomly oriented nanoparticles (i.e., colloidal nanorods dispersed on chip) were employed for sequence-specific nucleic acid sensing (1-3). While these particle sensors have the advantage of rapid fabrication, they suffer from low sensitivity and quality factor due to the random particle dispersity. In contrast, in this study we employ ordered array nanoparticle ensembles which can be used to improve sensor sensitivity and figure-of-merit. Study Methods Overview: In this talk, we detail the results of sensing experiments and computational simulations to outline a rational design of the structure of these plasmonic nanoparticle arrays for biomolecular sensing. Through simulation and experiment, we iteratively tailor nanostructure dimension to provide high quality signal and large resonance shifts upon modeled nucleic acid binding. In particular, full-wave electromagnetic simulations were conducted using Lumerical photonic simulation software in which periodic boundary conditions were applied in the x- and y- dimensions for each of the nanoplasmonic sensor geometries. To simulate the resonance response to changes in the bulk solution in contact with the sensor surface, the refractive index of the surrounding media was changed appropriately. Nucleic acid hybridization events were modeled using either using spherical structures approximating the relevant radius of genomic material as estimated by polymer models, or as conformal layers with the known refractive indices for nucleic acids. On the basis of initial simulations, nanosensors were fabricated using traditional electron-beam lithography protocols at NIST. To evaluate consensus between simulations and experiments, bulk sensing experiments were carried out in which the resonance peaks were obtained by submerging the sensors in refractive index standards. Key nanosensor characteristics including resonance peak locations, resonance peak shifts as a function of refractive index, and figure of merit (FOM) of extinction curves were examined between the experimental and simulation results prior to proceeding with simulations on additional geometries and more complex solution conditions, and further device fabrication. This iterative process is repeated toward a rational design of nanoplasmonic array geometries for biosensing optimizing response for targeted disease detection. In summary, this study puts forth a methodology for rational design and characterization of regularly spaced nanoparticle arrays for optics-based biosensing. The results of this study will allow for more informed design of nanostructure geometries towards sequence-specific nucleic acid detection. These improved designs have the potential to improve clinical sensitivity and limit-of-detection across disease indication.

sensor↗

DOE OSTI2026

Pixelated plastic scintillator array manufacturing using fast-, photo-curable resin

Pixelated plastic scintillator arrays can serve as high efficiency and high resolution neutron imaging detectors. Manufacturing these arrays is intensive in both time and labor. This article presents a fabrication method based on additive manufacturing for two-dimensional plastic organic scintillator arrays using a custom-built automated assembly machine and a custom photocurable resin that has significant non-aromatic acrylate oligomer content. The process involves two main stages: fully autonomous production of one-dimensional layered arrays, followed by semi-autonomous cutting and stacking to form two-dimensional pixel arrays. One-dimensional arrays were manufactured at a rate of around 4 layers per hour with minimal defects and tight dimensional tolerances, while two-dimensional arrays up to 7 x 7 pixels and 70 mm in length were completed in approximately 3.5 hours. Final arrays exhibited dimensional deviations of less than 0.5 mm. Two-dimensional arrays read out by a multi-anode photomultiplier tube demonstrated per-pixel position resolution and pulse-shape discrimination, enabling gamma–neutron interaction separation in mixed radiation environments.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Solid State Quantum Refrigeration Superconducting, Absorption and Measurement Based (Final Technical Report)

During this DOE grant, DE-SC0017890, in place for the past six years, all proposed research was carried out and published in peer-reviewed papers, as well as other projects that emerged during the research. In that effort the research team accomplished all proposed research, as well as many closely related research projects discovered and conceived of during the grant. These works included “Efficient Quantum Measurement Engines”, a work published in Physical Review Letters, giving a theory of quantum measurement-based engines, which uses quantum measurement as a resource. These engines are designed to efficiently convert energy from the stochastic quantum measurement process into useful work. Further publications include “Experimental Realization of a Quantum Dot Energy Harvester”, a joint theory and experimental work in collaboration with the group of Charles Smith in Cambridge, UK, as well as long time theoretical collaborators, Rafael Sánchez and Björn Sothmann. This work, featured as an Editor’s Suggestion in Physical Review Letters, realized an earlier theoretical proposal of ours, whereby two resonant tunneling quantum dots are connected to a central electronic cavity that is heated by a hot energy source. We also published “Superconducting Quantum Refrigerator: Breaking and Rejoining Cooper Pairs with Magnetic Field Cycles” a work done in collaboration with experimentalist Francesco Giazotto from ENS Pisa, Italy, which also resulted in a patent. This paper, published in Phys. Rev. Applied, advanced the concept of a cyclic fridge based on the normal/superconducting phase transition together with layered materials separated by tunnel junctions. We also completed the proposed research on a heat transistor, publishing “Thermal transistor and thermometer based on Coulomb-coupled conductors”, carried out as a collaboration between my group and theorists Splettstoesser (Lund U., Sweden), Sothmann (U. Duisburg-Essen, Germany), and Sánchez (U. Autónoma de Madrid, Spain). We carried out an analysis of a quantum coupled to a quantum point contact as a sensitive thermometer and heat transistor. We found the optimal statistical estimator for the temperature and compared it with experiments on the same type of devices. We also investigated autonomous quantum absorption refrigerators using quantum dots to cool by using a very hot thermal reservoir to drive heat between two other reservoirs. In the article “Quantifying the quantum heat contribution from a driven superconducting circuit”, we demonstrated that for a driven superconducting circuit, we showed heat flow provided by a hot source to the qubit can be switched on and off by varying external parameters, the frequency and the intensity of the driving. In the work “Stochastic thermodynamic cycles of a mesoscopic thermoelectric engine”, we reconsidered the autonomous thermoelectric heat engine in terms of underlying cycles. Rather than periodic behavior, the cycles were stochastic in nature. Nevertheless, by undertaking a graph theoretical analysis of the elementary transport processed, great quantitative and qualitative insight could be found. We also considered the quantum measurement process and showed that a quantum version of Maxwell’s demon could be related to the work extraction of a quantum system, closely related to arrow-of-time measures for quantum measurement, as described in our article “Thermodynamics of quantum measurement and Maxwell's demon's arrow of time”. This work was selected in Phys. Rev. A as an Editor’s Suggestion. A recent preprint titled “Cyclic Superconducting Quantum Refrigerators Using Guided Fluxon Propagation” accomplished an important piece of this grant: to propose a new kind of quantum refrigerator using the dynamics of fluxons in a type II superconductor. This invention envisioned a race-track type geometry where fluxons are confined. By applying a gradient of magnetic field together with electric current in a Corbino geometry, the circulating fluxons can actively cool a cold reservoir, realizing a new type of cyclic superconducting refrigerator. We also investigated the possibility of thermal control from different points of view. The application of quantum measurement to the system gives a new kind of control on the system of interest – we have pioneered this approach and shown that measurement can boost the thermal power of quantum engines as described in “Continuous measurement boosted adiabatic quantum thermal machines”. The ability to have heat flows on demand is an outstanding challenge, and we have provided new solutions to this problem in Thermal control across a chain of electronic nanocavities” for a chain of electron cavities using gating voltage control. The control methods using qubit/qubit coupling to create absorption fridges at their most fundamental level have also been developed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1993

Solidification of eutectic system alloys in space (M-19)

It is well known that in the liquid state eutectic alloys are theoretically homogeneous under 1 g conditions. However, the homogeneous solidified structure of this alloy is not obtained because thermal convection and non-equilibrium solidification occur. The present investigators have clarified the solidification mechanisms of the eutectic system alloys under 1 g conditions by using the in situ observation method; in particular, the primary crystals of the eutectic system alloys never nucleated in the liquid, but instead did so on the mold wall, and the crystals separated from the mold wall by fluid motion caused by thermal convection. They also found that the equiaxed eutectic grains (eutectic cells) are formed on the primary crystals. In this case, the leading phase of the eutectic must agree with the phase of the primary crystals. In space, no thermal convection occurs so that primary crystals should not move from the mold wall and should not appear inside the solidified structure. Therefore no equiaxed eutectic grains will be formed under microgravity conditions. Past space experiments concerning eutectic alloys were classified into two types of experiments: one with respect to the solidification mechanisms of the eutectic alloys and the other to the unidirectional solidification of this alloy. The former type of experiment has the problem that the solidified structures between microgravity and 1 g conditions show little difference. This is why the flight samples were prepared by the ordinary cast techniques on Earth. Therefore it is impossible to ascertain whether or not the nucleation and growth of primary crystals in the melt occur and if primary crystals influence the formation of the equiaxed eutectic grains. In this experiment, hypo- and hyper-eutectic aluminum copper alloys which are near eutectic point are used. The chemical compositions of the samples are Al-32.4mass%Cu (Hypo-eutectic) and Al-33.5mass%Cu (hyper-eutectic). Long rods for the samples are cast by the Ohno Continuous Casting Process and they show the unidirectionally solidified structure. Each flight and ground sample was made of these same rods. The dimensions of all samples are 4.5 mm in diameter and 23.5 mm in length. Each sample is put in a graphite capsule and then vacuum sealed in a double silica ampoule. Then the ampoule is put in the tantalum cartridge and sealed by electron beam welding. For onbard experiments, a Continuous Heating Furnance (CHF) will be used for melting and solidifying samples under microgravity conditions. Six flight samples will be used. Four samples are hypo-eutectic and two are hyper-eutectic alloys. The surface of the two hypo-eutectic alloy samples are covered with aluminum oxide film to prevent Marangoni convection expected under microgravity conditions. Each sample will be heated to 700 C and held at that temperature for 5 min. After that the samples will be allowed to cool to 500 C in the furnace and they will be taken out of the furnace for He gas cooling. The heating and cooling diagrams for the flight experiments are shown. After collecting the flight samples, the solidified structures of the samples will be examined and the mechanisms of eutectic solidification under microgravity conditions will be determined. It is likely that successful flight experiment results will lead to production of high quality eutectic alloys and eutectic composite materials in space.

Ohno, Atsumi↗

DOE OSTI2024

Assessment of the Impact of Realistic Sensor Physics and the Integration of Ex-Core Sensors on Reactor Power Synthesis

In the work documented in this report, a weighting function–based core power synthesis method was applied to multiple Monte Carlo N-Particle (MCNP) reactor models, which are informed based on simulated self-powered neutron detector (SPND) responses. The weighting function method used has been coined the point-based iterative (PBI) method. The goal of this application is to assess the impact of considering realistic sensor physics in the generation of the simulated SPND outputs as well as to consider how the synthesis is impacted based on the inclusion of ex-core detectors in the model. The NuScale small modular reactor (SMR) and Westinghouse AP1000 pressurized water reactor (PWR) are the models that served as the testbeds for the assessment of realistic sensor physics; this was achieved by using Geant4 SPND models in comparison with analytical models, such that the effect of electron transport in realistic SPND geometries in the Geant4 model can be understood in terms of synthesis error and convergence time. The comparison was considered for fuel burnup–induced perturbations, for a range of sensor string densities and synthesized power distribution axial fidelities. The Texas A&M Testing, Research, Isotopes, General Atomics Reactor (TAMU TRIGA) reactor MCNP model was used to assess the impact of ex-core sensors; this was done by performing synthesis with and without the ex-core detectors and by quantifying the synthesis error and number of iterations associated with Gaussian-type perturbations in many locations in the core. The TAMU TRIGA model was particularly pertinent for this study because of the interest in future experimental tests with SPNDs in this reactor, as well as the ease of modifying the MCNP model to include ex-core detectors with heterogeneously described response functions. Results from the comparison between the Geant4 and analytical SPND models indicate that similar average and maximum synthesis errors were obtained for burnup-induced perturbations in both the NuScale SMR and the AP1000. This was true for a range of sensor string densities and axial fidelities. However, there were marked differences between both the Geant4 and analytically informed models in terms of the iterations required to converge on the synthesized power distribution. Namely, the Geant4-informed models tended to lead to fewer iterations, except for a few sensor–core configurations that had particularly numerous iterations. Results from the ex-core sensor assessment with the TAMU TRIGA model indicate that the inclusion of ex-core sensors drastically reduces the synthesis error of Gaussian-type perturbations close to the edge of the core, and it slightly reduces synthesis errors for perturbations closer to the center of the core. This was achieved with a minimal increase in computational cost—that is, the number of iterations required for convergence. The errors were identified to be in the same location as the perturbation in the core, indicating that the methodology remains robust for unperturbed regions of the core. A secondary result from this study with the TAMU TRIGA was yielded by analysis of the neutron flux levels in the in-core and ex-core sensor locations of the core; these flux levels indicate that SPNDs could be used as both in-core and ex-core sensors, so long as the emitter material is sensitive to thermal neutrons. The results from these studies provide a quantitative understanding of the importance of considering realistic sensor physics and including ex-core sensors to perform accurate and timely power distribution synthesis of a reactor core.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRSDate not supplied

Microbial Monitoring of New Cleanrooms Used to Curate Astrobiologically Relevant Asteroid Samples from Bennu and Ryugu

Introduction: NASA has constructed two new cleanrooms to house materials from the OSRIS-REx and Hayabusa2 missions to the asteroids Ryugu (162173) and Bennu (101955), respectively. In accordance with standard astromaterials curation practices, these cleanrooms will be monitored for particulate contamination and maintained to ISO 5 equivalent standards1. Since the samples in these collections are expected to contain prebiotic organic compounds that may help explain the origin of life on Earth, these labs will also be monitored for organic and biological contamination2. Samples from Ryugu arrived on Earth in December, 2020. After basic characterization in Japan, NASA received a subset of these samples at the astromaterials curation facility in Houston in December of 2021. OSIRIS-REx is expected to return samples in September, 2023. Here we present preliminary microbial monitoring results from monthly monitoring of these new labs and the connected microtomy and staging areas that support them, as they are being commissioned. We also compare these results to baseline values for other astromaterials curation labs. We will also briefly describe additional cleaning efforts employed to reduce the bioburden in these new cleanrooms. Methods: Microbial samples were collected from surfaces using a dry macrofoam swab (Puritan Brand 2518051PFRNDFD). Swabs were also opened in the lab but not touched to any surfaces to function as negative controls. Samples and controls were processed inside a class II biosafety cabinet to avoid inadvertent cross contamination. The swabs were suspended in 15 ml of PBS (Phosphate Buffered Saline) and vortexed for 20 seconds to remove cells from the swab surface. The PBS was used to inoculate Petri dishes filled with TSA (Tryptic Soy Agar), Blood Agar, or Reasoners 2 agar to check for microbial growth. Each plate was inoculated with 0.1 ml of PBS. The TSA and blood agar plates were incubated at 35˚C and the Reasoners 2 agar plates were incubated at 25˚C for seven days. Petri dishes filled with Potato dextrose agar, Saboraud dextrose agar, or Saboraud dextrose agar with 0.1 mg/ml of chloramphenicol, an antibiotic, were used to check for fungal growth. These plates were inoculated with 0.3 ml of PBS and incubated at 30˚C. The remaining PBS was frozen at -80 ˚C for DNA sequencing. After incubation, isolates were counted and reisolated for identification. Isolates were identified using the VITEK23 system or by sequencing a portion of the 16S rRNA gene for bacteria or the ribosomal internal transcribed spacer (ITS) for fungi. Sequencing was performed with an ABI 3500 Sanger sequencer. Results: During our initial sampling, six of the seven sites sampled (86%) displayed bacterial or fungal growth. Samples collected from the staging areas and microtomy labs are not included in this calculation since those areas are maintained at a lower ISO 7 equivalent cleanliness standard. A month later, only three of the seven sites (43%) displayed bacterial growth. No fungal growth was detected in the second sampling. Since new equipment had been introduced to the Hayabusa2 lab since the first round of sampling, an additional three sampling sites were included in the second round of sampling. None of these sites displayed microbial growth. These sites will be included in all future sampling efforts. Bacterial isolates have been identified from the following genera at multiple time points: Micrococcus, Staphylococcus, and Bacillus. Isolates from the genera: Microbacterium, Nocardioides, Methylocystis, and Microvirga were identified in the initial sampling, but were not present at later time points. Identification of fungal isolates is in progress. Results are summarized in Table 1. Discussion: The recovery rate or percentage of positive samples4 was initially 86%, which is higher than the median recovery rate for comparable ISO 5 equivalent curation labs like Stardust (33%), Hayabusa (33%), and Cosmic Dust (50%). However, after a month of operation, the recovery rate for these same sites decreased to 43%, which is similar to what we observe in comparable curation cleanrooms with no microbial control requirements. Adding in the new sampling sites further decreases the recovery rate to 30%. With the reduction in recovery rate, we also observed a decrease in microbial diversity. At the first time point, we observed at least 10 different bacterial species and at least two different fungi. This is a higher diversity than the median values for comparable ISO 5 equivalent labs (2-4 isolates per sampling event). After the second sampling, we observed at least 4 bacterial species and no fungi, which is more consistent with comparable labs. We expect the recovery rate and diversity in both labs to continue to decrease as routine operation continues. We will use ultrapure hydrogen peroxide to disinfect equipment and work areas prior to opening any sample containers. Most of the bacterial and fungal isolates were detected on samples from the cleanroom floors. This is consistent with baseline results from other curation labs. Organisms from the genera Bacillus, Staphylococcus, and Micrococcus that were repeatedly detected are common in cleanrooms and on human skin5,6. These organisms are generally thought to be introduced when people enter the cleanroom. Microbacterium, Nocardioides, and Microvirga have also previously been identified in astromaterials cleanrooms, but not as frequently as Bacillus, Staphylococcus, and Micrococcus. Methylocystis is a novel genus in the astromaterials cleanrooms, but it was identified with low accuracy (93% match in the sequenced region of the 16S rRNA gene) and further work is needed to confirm this identification. Microbacterium is a diverse genus with isolates identified from terrestrial and aquatic sediments. Some species of Microbacterium are capable of degrading complex organic compounds found in crude oil. The presence of these bacteria in the OSIRIS REx and Hayabusa2 cleanrooms should be closely monitored. Methylocystis is a genus of methanotrophic bacteria capable of oxidizing methane. If this identification proves to be correct and it is detected again, it should be closely monitored as well. Under nominal operating conditions, samples should not ever encounter the cleanroom floor or other high traffic areas. If we observe an increase in the bioburden in sensitive work areas that appears to be influenced by organism transfer from high traffic areas like the floors, we can employ additional hydrogen peroxide treatments to disinfect high traffic areas. Routine microbial monitoring of these labs will ensure that NASA’s astromaterials collections remain pristine and useful for scientific study. Table 1. Sampling Locations and Colony Counts Bacterial CFUa Fungal CFU Bacterial CFU Fungal CFU Lab - Location 11/2/2021 11/2/2021 12/13/2021 12/13/2021 H2b-Floor 4 8 1 0 H2-staging pass through 3 0 0 0 H2-microtomy pass through TNTCc 0 0 0 H2 Microscope 1 NA NA 0 0 H2 Microscope 2 NA NA 0 0 H2-Table NA NA 0 0 OREXd- microtomy pass through 0 0 6 0 OREX – Anteroom pass through 0 0 0 0 OREX – Floor 1 2 0 0 OREX Witness Foil Table 3 0 1 0 Staging-Floor 16 0 15 0 Microtomy-Floor 3 0 2 0 a: CFU = Colony Forming Unit b: H2 = Hayabusa2 Lab c: TNTC = too numerous to count d: OREX = OSIRIS-REx Lab References: 1. ISO 14644-1:2015 - Cleanrooms and associated controlled environments -- Part 1: Classification of air cleanliness by particle concentration. 37 (2015). 2. McCubbin, F. M. et al. Space Sci Rev 215, (2019). 3. Pincus, D. H. Encyclopedia of Rapid Microbiological Methods (2005). 4. The United States Pharmacopeial Convention. USP General Chapter <1116> 17, 784–794 (2013). 5. Sheraba, N. S., Yassin, A. S. & Amin, M. BMC Research Notes 3, 278 (2010). 6. Utescher, C. L. de A., Franzolin, M. R., Trabulsi, L. R. & Gambale, V. Brazilian Journal of Microbiology 38, 710–716 (2007).

A B Regberg↗

NASA NTRSDate not supplied

Thermal Protection System to Enable Ice Giant Aerocapture Mission for Delivering Both an Orbiter and an In Situ Probe

The Ice Giants have been identified as high priority science destinations in the last Decadal Survey [1] and could benefit from aerocapture as the primary method for orbit insertion [2]. A mass-efficient aerocapture system will enable the delivery of an orbiter along with an atmospheric probe (for in situ measurements to anchor global data collected by the orbiter) and possibly a lander at Triton [3]. Aerocapture could be executed either using low L/D rigid aeroshell with lift modulation (LMA) [4] or using deployable aeroshell using drag modulation (DMA) [3]. Nearly two decades ago, a NASA-funded team performed Neptune-Triton aerocapture studies with a mid-L/D lifting configuration [5] for achieving orbit using LMA. This study showed aerocapture challenges. Due to very high peak entry conditions combined with very high heat-load, a suite of TPS materials was required and this suite was deemed problematic from a qualification perspective, due test facility limitations. In the past 20 years, progress made in GN&C for lift-guided entry missions such as MSL, Orion EFT1, Mars 2020 and the upcoming Artemis missions, and the expertise in blunt body aerodynamics at large scale (~ 5m) has led the EDL community to conclude that aerocapture is a “go do” engineering activity and most technologies are in hand to propose missions with aerocapture [6] [7]. Aerocapture using DMA, currently in development, is an option for Ice Giant Missions. While DMA is simpler in some sense, due to ballistic entry and no need for lift-guided maneuvering, it has challenges and it’s maturity is lower. LMA and DMA both require one or more ablative Thermal Protection System (TPS) materials for the rigid aeroshell element. The ablative TPS needs to be robust and mass efficient due to the high heat loads and size of the rigid aeroshell. Currently, there are capable ablative thermal protection materials, e.g., Heatshield for Extreme Entry Environments Technology (HEEET), 3-D woven Mid-Density Carbon- Phenolic (3MDCP), and PICA (Phenolic-Impregnated Carbon Ablator) that are mature, i.e., at TRL 6 or higher. NASA also invested in Conformal PICA that was matured to TRL 5. Our goal is to evaluate the applicability of high TRL TPS and consider other design options. We first establish bounding aerocapture trajectories for a wide range of arrival conditions and the associated aerothermal environment. Based on the environments, we then determine the predicted TPS mass for the aeroshell [4]. In this presentation, we will outline the process by which we establish bounding aerocapture trajectories for hyperbolic excess velocities ranging from 27 km/s to 35 km/s, which are shown to be a range of velocities that can reduce the trip time from ~14 years to 8 years. The above velocity range translates to ~12 km/s to ~24 km/s arrival velocities at the planetary entry interface [2]. The velocity reduction required to achieve orbit ranges between ~2.5 km/s to 9.5 km/s for both Neptune and Triton. Propulsive insertion alone, due to the amount of fuel required to achieve the required velocity reduction, limits the science returned [2]. We establish the bounding aerocapture trajectories for a low L/D (~ 0.4) configuration for three different ballistic coefficients. The ballistic coefficient range is determined from three different aeroshell diameters of 3m, 4m and 5m and with an entry system mass of 2200 kg. With the above range of design parameters, we then determine conservative/bounding estimates of aerothermal environments by using a combination of CFD simulations and stagnation point heating estimates [7]. This engineering approach allows us to first assess the TPS need vs. TPS capability and determine the applicability of existing TPS. Once an applicable suite of TPS is determined, the TPS thickness and mass are computed. We show that the TPS mass fraction can be as low as 5% to as high as 20%, depending on total trip time reduction and other design parameters for a range of TPS. This is a large range for TPS mass fraction. We show PICA and HEEET can indeed enable aerocapture missions, but the missions incur a mass penalty. TPS mass savings, can be further reduced with the use of conformal PICA. Advancing the development of Conformal PICA to make it robust across the entire aerothermal environment (peak heat-flux, pressure and shear) range will result in TPS mass fractions of < 10% for Ice Giant aerocapture missions such as the Neptune-Triton mission. Aerocapture allows for not only shortening the trip time but enables larger mass to be placed in orbit. Furthermore, probes deployed from orbit will benefit in reduced entry environments allowing for a lower risk TPS implementation as compared to mission designs where the probe is released prior to orbit insertion. One of the challenges for the Ice Giant community is to ensure mission designs that maximize science and allow flexibility in the placement of the entry probe. The traditional approach to release the probe ahead of the orbiter may not optimize returned science. In this presentation, we will make the case for mature TPS such as HEEET and PICA. While these materials can enable aerocapture missions, completing the development of conformal PICA and extending Conformal PICA to be more robust, will have significant impact to TPS mass efficiency and significantly enhance science return for future Gas- and Ice-Giant missions.

E Venkatapathy↗

NASA NTRS1999

Aeolian Sand Transport in the Planetary Context: Respective Roles of Aerodynamic and Bed-Dilatancy Thresholds

The traditional view of aeolian sand transport generally estimates flux from the perspective of aerodynamic forces creating the airborne grain population, although it has been recognized that "reptation" causes a significant part of the total airborne flux; reptation involves both ballistic injection of grains into the air stream by the impact of saltating grains as well as the "nudging" of surface grains into a creeping motion. Whilst aerodynamic forces may initiate sand motion, it is proposed here that within a fully-matured grain cloud, flux is actually governed by two thresholds: an aerodynamic threshold, and a bed-dilatancy threshold. It is the latter which controls the reptation population, and its significance increases proportionally with transport energy. Because we only have experience with terrestrial sand transport, extrapolations of aeolian theory to Mars and Venus have adjusted only the aerodynamic factor, taking gravitational forces and atmospheric density as the prime variables in the aerodynamic equations, but neglecting reptation. The basis for our perspective on the importance of reptation and bed dilatancy is a set of experiments that were designed to simulate sand transport across the surface of a martian dune. Using a modified sporting crossbow in which a sand-impelling sabot replaced the bolt-firing mechanism, individual grains of sand were fired at loose sand targets with glancing angles typical of saltation impact; grains were projected at about 80 m/s to simulate velocities commensurate with those predicted for extreme martian aeolian conditions. The sabot impelling method permitted study of individual impacts without the masking effect of bed mobilization encountered in wind-tunnel studies. At these martian impact velocities, grains produced small craters formed by the ejection of several hundred grains from the bed. Unexpectedly, the craters were not elongated, despite glancing impact; the craters were very close to circular in planform. High-speed photography showed them to grow in both diameter and depth after the impactor had ricochetted from the crater site. The delayed response of the bed was "explosive" in nature, and created a miniature ejecta curtain spreading upward and outward for many centimeters for impact of 100-300 micron-diameter grains into similar material. Elastic energy deposited in the bed by the impacting grain creates a subsurface stress regime or "quasi-Boussinesq" compression field. Elastic recovery of the bed occurs by dilatancy; shear stresses suddenly convert the grains from closed to open packing, and grains are consequently able to eject themselves forcefully from the impact site. Random jostling of the grains causes radial homogenization of stress vectors and a resulting circular crater. There is a great temptation to draw parallels with cratering produced by meteorite impacts, but a rigorous search for common modelling ground between the two phenomena has not been conducted at this time. For every impact of an aerodynamically energized grain, there are several hundred grains ejected into the wind for the high-energy transport that might occur on Mars. Many of these grains will themselves become subject to the boundary layer's aerodynamic lift forces (their motion will not immediately die and add to the creep population), and these grains will become indistinguishable from those lifted entirely by aerodynamic forces. As each grain impacts the bed, it will eject even more grains into the flow. A cascading effect will take place, but because it must be finite in its growth, damping will occur as the number of grains set in motion causes mid-air collisions that prevent much of the impact energy from reaching the surface of the bed -thus creating a dynamic equilibrium in a high-density saltation cloud. It is apparent that for a given impact energy, the stress field permits a smaller volume of grains to convert to open packing as the size of the bed grains increases, or as the energy of the "percussive" grain decreases (by decrease in velocity or mass). Thus, the mass of the "repercussive" grain population that is ejected from the impact site becomes a function of the scale of the stress field in relation to the scale of the bed material (self-similarity being applicable if both bed size and energy are simultaneously adjusted). In other words, in a very high energy aeolian system where an aerodynamically raised grain can ballistically raise many more grains, the amount of material lifted into the wind becomes largely a function of a dilatancy threshold. If this threshold is exceeded, grains are repercussively injected into the saltation cloud. The "dilatancy threshold" may be defined in terms of the saltation percussive force required to convert the bed, through elastic response, from a closed to an open packing system. If open packing cannot be created, the grains cannot escape from the impact site, even though the elastic deformation and percussive force may be able to reorganize the grains with respect to one another. As the crossbow experiments showed, for an ever-increasing bed grain size, a point is reached when no material can be moved because the energy of the percussive grain is insufficient to dilate the relatively coarse bed. Although this seems to be stating the obvious -- that too little energy will not cause the bed to splash -- the consequences of exceeding the "splash threshold" by dilatancy are not so obvious for high-energy aeolian transport. It is noted that the force required to elastically dilate the bed has to overcome Coulombic grain attractions such as dipole-dipole coupling, dielectric, monopole, contact-induced dipole attractions, van der Waals forces, molecular monolayer capillary forces, as well as the mechanical interlocking frictional resistance of the grains. On Mars, it is predicted that the dilatancy threshold may be the prime control of grain flux. Additional information is contained in the original.

Marshall, J. R.↗

DOE OSTI2024

NbZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-zirconium (Nb-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗

DOE OSTI2024

TaZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-zirconium (Ta-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ta and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 80, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10 and between 81 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗

NASA NTRS1999

Envelope structure of deeply embedded young stellar objects in the Serpens Molecular Cloud

Aperture-synthesis and single-dish (sub-) millimeter molecular-line and continuum observations reveal in great detail the envelope structure of deeply embedded young stellar objects (SMM 1 = FIRS 1, SMM 2, SMM 3, SMM 4) in the densely star-forming Serpens Molecular Cloud. SMM 1, 3, and 4 show partially resolved (>2" = 800 AU) continuum emission in the beam of the Owens Valley Millimeter Array at lambda = 3.4-1.4 mm. The continuum visibilities accurately constrain the density structure in the envelopes, which can be described by a radial power law with slope -2.0 +/- 0.5 on scales of 300 to 8000 AU. Inferred envelope masses within a radius of 8000 AU are 8.7, 3.0, and 5.3 Msolar for SMM 1, 3, and 4, respectively. A point source with 20%-30% of the total flux at 1.1 mm is required to fit the observations on long baselines, corresponding to warm envelope material within approximately 100 AU or a circumstellar disk. No continuum emission is detected interferometrically toward SMM 2, corresponding to an upper limit of 0.2 Msolar assuming Td = 24 K. The lack of any compact dust emission suggests that the SMM 2 core does not contain a central protostar. Aperture-synthesis observations of the 13CO, C18O, HCO+, H13CO+, HCN, H13CN, N2H+ 1-0, SiO 2-1, and SO 2(2)-1(1) transitions reveal compact emission toward SMM 1, 3, and 4. SMM 2 shows only a number of clumps scattered throughout the primary field of view, supporting the conclusion that this core does not contain a central star. The compact molecular emission around SMM 1, 3, and 4 traces 5"-10" (2000-4000 AU) diameter cores that correspond to the densest regions of the envelopes, as well as material directly associated with the molecular outflow. Especially prominent are the optically thick HCN and HCO+ lines that show up brightly along the walls of the outflow cavities. SO and SiO trace shocked material, where their abundances may be enhanced by 1-2 orders of magnitude over dark-cloud values. A total of 31 molecular transitions have been observed with the James Clerk Maxwell and Caltech Submillimeter telescopes in the 230, 345, 490, and 690 GHz atmospheric windows toward all four sources, containing, among others, lines of CO, HCO+, HCN, H2CO, SiO, SO, and their isotopomers. These lines show 20-30 km s-1 wide line wings, deep and narrow (1-2 km s-1) self-absorption, and 2-3 km s-1 FWHM line cores. The presence of highly excited lines like 12CO 4-3 and 6-5, 13CO 6-5, and several H2CO transitions indicates the presence of material with temperatures > or approximately 100 K. Monte Carlo calculations of the molecular excitation and line transfer show that the envelope model derived from the dust emission can successfully reproduce the observed line intensities. The depletion of CO in the cold gas is modest compared to values inferred in objects like NGC 1333 IRAS 4, suggesting that the phase of large depletions through the entire envelope is short lived and may be influenced by the local star formation density. Emission in high-excitation lines of CO and H2CO requires the presence of a small amount of approximately 100 K material, comprising less than 1% of the total envelope mass and probably associated with the outflow or the innermost region of the envelope. The derived molecular abundances in the warm (Tkin > 20 K) envelope are similar to those found toward other class 0 YSOs like IRAS 16293-2422, though some species appear enhanced toward SMM 1. Taken together, the presented observations and analysis provide the first comprehensive view of the physical and chemical structure of the envelopes of deeply embedded young stellar objects in a clustered environment on scales between 1000 and 10,000 AU.

NASA Discipline Exobiology↗

NASA NTRSDate not supplied

EVA Swab Kit: Tools and Techniques for Collecting Aseptic Samples from Crewed Space Missions

Introduction: When we send humans to search for life on other planets, we'll need to know what we brought with us versus what may already be there. To ensure our crewed spacecraft meet planetary protection requirements—and to protect our science from human contamination—we'll need to assess and verify whether micro-organisms may be leaking/venting from our spacesuits. This requires collecting samples under Extravehicular Activity (EVA) conditions. Detailed, systematic research on forward contamination from robotic spacecraft has been steadily progressing since the Viking missions, but systematic studies of contamination from space suits has not been conducted in many years. The modern EMU (Extravehicular Mobility Unit) suit used by NASA is designed to leak at rates as high as 100 cc/min. Before humans land on Mars there is a critical need to understand the types and quantities of microbes that could be introduced via space suits. The Human Forward Contamination Assessment team at NASA’s Johnson Space Center (JSC) has developed a prototype EVA swab tool [1,2,3,4] designed for use in space to sample cleaned and uncleaned space suits to determine the present day microbial load and eventually the rate of leakage. The ability to assess microbial leakage early in advanced space suit and life support system design cycles will help avoid costly hardware redesign later. Test Objectives: The primary objective of EMU testing was to characterize the type of micro-organisms typically found on or near selected suit pressure joints under suit differential pressure conditions. Most human-borne microbes can fit through a 0.5 to 1.0 µm gap. Knowing which joints are more likely to leak will inform hardware design decisions. Knowing which types of micro-organisms may leak from EVA suits provides a basis for subsequent studies to characterize the viability of those organisms under destination conditions, as well as how far they might spread through natural or human-influenced processes. That data, in turn, will inform exploration mission operations and hardware design. The secondary objective of testing was to evaluate the interface between a fully suited test subject and the EVA swab tool at vacuum. Bulky EVA suits can restrict movement and limit visibility through the helmet visor. Fully suited testing is important for identifying tool design issues prior to flight. At exploration destinations, such as Mars, suited crew may be required to periodically sample their suits as part of an environmental monitoring protocol. Suit Microbial Sampling Results: This report details results of microbial swabs collected from current flight suit configurations worn by crew members assigned to upcoming ISS expedition missions as well as swabs collected from prototype suits intended for use on the Orion spacecraft. These tests were intended to characterize the types of contaminants found on flight suits under current, typical handling conditions. No attempt was made to change suit handling procedures, provide additional sterilization, or to limit typical potential contaminant sources. Using culture based techniques, we cultivated 235 CFU (colony forming units) comprised of 26 bacterial species and one fungal species on the outside of the suits. The fungal species and 14 of the bacterial species were unique to the suit surfaces and were not detected in any of the background samples collected within the chambers. We sequenced 755,434 ribosomal fragments on all of the suit surfaces from swab samples. 557,016 of these sequences represent DNA that survived at least 4 hours at vacuum. These sequences formed 2,464 OTU's (Operational Taxonomic Units, 97% similarity) showing low diversity in the samples. The most abundant sequences that survived vacuum belong to the genera Staphyloccocus, Ralstona, Bacillus and Rhodobacter all of which are common to the human microbiome. [5] See Danko et al., (2021) for more complete details of these first analyses. Further analysis of EVA suit materials with respect to the efficacy of various cleaning protocols and engineered containment solutions is planned to inform suit design for NASA’s Artemis Moon to Mars program crew testing. Swab Tool Function Results: The kit was demonstrated for fit and function in suited subject vacuum tests to determine how well the tool worked as an aseptic microbial sampling device as well as to identify any design elements that could be upgraded for EVA task specific improvement. It was found that sample acquisition efficacy could be enhanced by redesign of the sample canister to end-effector interface. Several modifications of the sample caddy assemblies to optimize EVA safety and functionality were also identified. Consequently, fabrication of the redesigned sample canister to end-effector assembly interfaces and and the sample caddy assemblies are required. Fabrication of sixteen flight sample canister assemblies (8 per each of two EVA Swab Kits) and two sample caddy assemblies are in process to be followed by hardware testing and certification to produce two flight-certified EVA Swab Kits for transport to ISS no earlier than summer of 2022. Sampling Strategy: The International Space Station is an ideal testbed for systematic studies of contamination from crewed vehicles since it has been continuously occupied for 20 years and exposed to non-terrestrial conditions. We will sample the exterior of the ISS during EVA using a purpose-built swab tool capable of maintaining sterility while undergoing temperature changes from -151 to +121°C under hard vacuum. Prior to each EVA, the project team will work with ISS mission managers to identify precise sampling locations, which will vary by EVA based on the translation paths and worksites scheduled for that particular EVA. Ideally, translation path handrails and areas near ECLSS (Environmental Control and Life Support System) external vent openings on a spacecraft would be assessed. There are currently more than a dozen ECLSS external vents on the ISS. Some are connected to systems that vent waste products, while others are intended to equalize cabin pressure. As EVA opportunity allows, microbial samples from any of these external vents would provide a valuable data point, though some will be more useful than others. Four criteria have been identified to help prioritize sampling sites near vents: • EVA Accessibility: To minimize cost, it is desired to piggy-back onto a planned EVA. Therefore, the sampling location must be readily accessible by an EVA crew • Type of Vented Products: Vent products that have been in direct contact with crew, such as cabin air, are more likely to contain microorganisms than vent products associated with isolated systems, such as experiment module combustion products. • Mass of Vented Products: Higher-flow vents are more likely to contain detectible levels of microbial contaminants than lower-flow vents. • Local Environment: Sample locations with relatively benign local conditions, such as warm surfaces shielded from direct ultraviolet (UV) radiation exposure, may be more likely to support microbial growth than locations with harsher local environmental conditions. Because EVA accessibility is the most important criteria, the proposal team worked with an astronaut and flight controllers using the Dynamic Onboard Ubiquitous Graphics (DOUG) tool. The DOUG virtual environment allows an operator to “fly” around the current ISS vehicle configuration to assess EVA translation paths, attach points, and keep-out zones. While analysis on station or rapid return to Earth would be preferable, samples collected from the exterior of the ISS have already been exposed to temperature variations between -157 and +121 °C as well as hard vacuum. Therefore, they should be fairly stable and robust. We hypothesize that samples collected from the ISS exterior could be stored for up to 6 months at -80°C without degradation. Sample canisters will be returned to Earth while frozen at -80°C for analysis, and sterilized canisters can be re-flown back to ISS to support additional sampling opportunities Relevance to NASA Exploration Objectives: These data will allow us to identify new or improved methods, technologies, and procedures for spacecraft sterilization and leakage mitigation to minimize the amount of contamination introduced to the environment by human explorers. This work is funded by NASA research grant: NNH18ZDA001N-PPR References: [1] Bell, M.S. et al. (2015) LPS XLVI, Abst. #1832 [2] Rucker et al. (2018) 42nd COSPAR (PPP.3) [3] Bell, M.S. et al. (2019) Mars Extant Life Conference, Abst. #5096.[4] Bell, M.S. et al., (2020) 43rd COSPAR (BO.2).[5] Danko D, et.al.,(2021)Front.Microbiol.12:608478.

Mary Suzanne Bell↗

DOE OSTI2025

Observation of Orbital-Selective Dual Modulations in an Anisotropic Antiferromagnetic Kagome Metal TbTi 3 ⁢Bi 4

Orbital selectivity is pivotal in dictating the phase diagrams of multiorbital systems, with prominent examples including the orbital-selective Mott phase and superconductivity. The intercalation of anisotropic layers represents an effective method for enhancing orbital selectivity and thereby shaping the low-energy physics of multiorbital systems. Despite its potential, related experimental studies, especially those elucidating the correlation between orbital selectivity and magnetism, remain limited. In this work, we systematically examine the interplay between orbital selectivity and magnetism in the newly discovered anisotropic kagome TbTi 3 ⁢Bi 4 single crystal, and report the coexistence of orbital-selective dual-band modulations (𝑞 1 ∼ 1/3⁢𝑎*, 𝑞 2 ∼ 0.28⁢𝑏*) within the antiferromagnetic (AFM) state. By combining soft x-ray and vacuum ultraviolet angle-resolved photoemission spectroscopy measurements, neutron powder diffraction, scanning tunneling microscopy, and density-functional-theory calculations, we identify these dual-band reconstructions as manifestations of the AFM order driven by a (approximately 1/3, 0.28, 0) nesting instability of the intercalated Tb 5⁢𝑑 𝑥⁢𝑧 orbitals. These orbital-selective modulations induce unusual momentum-dependent band folding and lead to the emergence of Dirac cones only at the $\bar{M}$ 1 point, signaling a topological phase transition in the AFM state. Importantly, the discovery of orbital-selective (approximately 1/3, 0.28, 0) AFM order offers crucial insights into the mechanism underlying the fractional magnetization plateau in this kagome AFM metal. Our findings not only underscore the essential role of both conducting and localized electrons in determining the magnetic orders of Ln⁢Ti 3 ⁢Bi 4 (Ln = lanthanide) kagome metals but also offer a pathway for manipulating magnetism through selective control of anisotropic electronic structures.

Zhang, Renjie [Shanghai Jiao Tong University (Chin↗

NASA NTRS2018

Towards an Enhanced Droplet Activation Scheme for Multi-Moment Bulk Microphysics Schemes

Initial droplet spectra produced upon activation impact the ensuing chain of microphysical processes andtherefore play a crucial role in cloud evolution. This work re-examines dependencies of newly formed clouddroplet size distribution (CDSD) characteristics on environmental and aerosol properties via parcel model simulationsthat serve as the basis for a multi-moment bulk microphysics droplet activation scheme suitable for acloud-resolving model (CRM). It is found that applying a fixed size threshold to define activated droplets versusemploying physical considerations can lead to erroneous activation and overly broad CDSDs for high aerosolconcentration and weak updraft conditions. Aerosol distributions characterized by larger median sizes and/orincreased solubility can result in greater activated droplet numbers, whereas impacts of these parameters onCDSD spectral width depend on both aerosol number concentration and updraft velocity. An expansion of theactivation scheme to include CDSD spectral width is proposed to aid efforts to extend high-order momentprediction to cloud droplet categories in CRMs as well as better represent variability in the activation process onthe cloud scale.simulations to investigate the regime dependence of the relative dispersion(d)1 of newly activated CDSDs, where d is the ratio of dropletradius standard deviation (σ) to the mean radius (r ). C16 demonstratedthat increasing Na resulted in increasing (decreasing) d values via reducedcondensational narrowing (spectral broadening) rates within theAL (UL) regime, with d values peaking in the TR regime. Their findingssuggest a similar regime dependence for d as R09 noted for Nc and helpexplain reportedly conflicting relationships between Na and CDSDspectral characteristics (cf. Hudson and Noble, 2014; Liu et al., 2014),although the applicability of these results within bulk microphysicalschemes was not addressed.Simulating aerosol-cloud interactions with CRMs employing bulkmicrophysics requires that the scheme minimally predict two CDSDparameters, namely mass and number concentrations, and represent thedroplet activation process. Various activation schemes aim to determineNc from aerosol and environmental properties and include analyticalexpressions (e.g., Abdul-Razzak et al., 1998; Morrison et al., 2005) aswell as lookup tables (LUTs) based on detailed parcel model calculations(e.g., Saleeby and Cotton, 2004, hereafter SC04; Segal and Khain,2006; Thompson and Eidhammer, 2014). Expressions to diagnose CDSDspectral width from Nc (Grabowski, 1998; Liu et al., 2006; Morrison andGrabowski, 2007) or cloud water content (Geoffroy et al., 2010) havealso been developed, although more robust methods to obtain CDSDspectral width upon activation are presently lacking. This latter point isrelevant for triple-moment (3 M) bulk microphysics that aim to predictdistribution spectral width alongside number and mass concentrations(e.g., Loftus et al., 2014; Milbrandt and Yau, 2005).The current work extends the findings of C16 to the current LUTbasedaerosol activation scheme used in the Regional AtmosphericModeling System (RAMS) (Cotton et al., 2003; SC04; Saleeby and vanden Heever, 2013, hereafter SvdH13) and additionally examinesaerosol size and solubility impacts on newly activated CDSD properties.Because early cloud development processes such as condensationalgrowth, evaporation, and droplet self-collection depend on and impactCDSD spectral width (Hudson and Yum, 1997; Seifert and Beheng 2001;Lu and Seinfeld, 2006; Igel and van den Heever, 2017), an expansion ofthe activation LUTs to include CDSD spectral width is proposed as apreliminary step for extending 3M prediction to CDSDs in CRMs forimproved simulations of aerosol-cloud interactions.2. MethodologyThe current RAMS two-moment microphysics module determinesthe fractional number of aerosol particles that activate to cloud dropletsfrom five-dimensional LUTs based on model predicted air temperature(T), w, Na, and the geometric median radius (rg) and soluble fraction (ε)of the aerosol size distribution (SvdH13). These LUTs are created offlineusing a one-dimensional Lagrangian adiabatic parcel model (Feingoldand Heymsfield, 1992; Heymsfield and Sabin, 1989; SC04) to simulateexplicit droplet activation and initial CDSD growth for a range of ambientatmospheric conditions [T, w] and binned lognormal aerosol sizedistributions given by= ⎡⎣ ⎢− ⎤⎦ ⎥N r Nr π σr rσ( )2 lnexp[ln( / )]2(ln )aggg22 (1)where r is the dry aerosol particle bin radius and σg is the geometricstandard deviation of the distribution. As the parcel model simulationsfocus on the activation process, other processes such as coalescence,sedimentation, and mixing are not considered. Details of the parcelmodel can be found in SC04 and SvdH13, and only a brief description isprovided here. At the onset of parcel model calculations, the initiallydry aerosol particles in all bins first deliquesce and reach theirequilibrium diameters in a sub-saturated environment based on theKöhler equation for solution droplets. The parcel is then lifted at a fixedupward velocity w, and particle growth by vapor diffusion, along withconcurrent changes in the ambient environment, are iteratively computedusing the Variable-coefficient Ordinary Differential Equation(VODE) solver (Brown et al., 1989). The time resolution of these calculationsis determined within the VODE solver, and the frequency atwhich the solver is called is controlled by a longer model time stepbased on fixed upward parcel displacement increments (Δz) at thespecified w (Δt=Δz/w). Model calculations proceed until the parcelreaches a height 50m beyond the level of maximum saturation ratio(Smax) or total parcel displacement exceeds 2 km. Upon model termination,Smax and the fractional number of aerosols (factv) resulting innewly formed cloud droplets, defined as particles having diameters of atleast 2 μm, are cataloged in the LUTs according to the specified T, w, Na,rg, and ε parameter values.A critical point regarding the creation of these LUTs is the use of afixed minimum diameter (Dmin) to define cloud droplets in the parcelmodel, which can produce erroneous CDSD characteristics, particularlywithin the UL regime. For aerosol distributions with large rg valuesunder low SS conditions, for example, deliquesced aerosols within thelarge tail of the distribution can exceed 2 μm in diameter yet remainunactivated as ‘haze’ particles (Levin and Cotton, 2009; McFigganset al., 2006). For this study, aerosol particles activate to cloud dropletsbased on the critical diameter Dcrit as a function of parcel supersaturationratio (Sr) as in R09:D = σ MS RTρ83 ln( ) critsol wr w (2)where σsol is the surface tension of a solution droplet, Mw and ρw are themolar mass and density of liquid water, respectively, and R is theuniversal gas constant. Additionally, at relatively large w values withinthe AL regime, Nc stabilizes shortly after reaching supersaturation.However, parcel ascent and condensational growth continue beyondthe level of Smax, potentially causing additional narrowing of the CDSD.In the current work, model calculations terminate upon reaching Smaxas changes in Nc are negligible with continued ascent (Peng et al., 2007;R09).Parcel model simulations are performed to examine the sensitivitiesof CDSD characteristics to w, Na, rg, and ε, with the ranges for theseparameters listed in Table 1. Aerosols are assumed to be a mix of solubleand insoluble material of equal density, specified by ε, where fullysoluble aerosols correspond to ammonium sulfate with hygroscopicityparameter κ=0.61 (Petters and Kreidenweis, 2007). FollowingSvdH13, aerosol geometric standard deviation is fixed at σg=1.8, andaerosol distributions (Eq. 1) are partitioned into 100 logarithmicallyspacedbins spanning a size range specific to each rg value. For all simulations,Δz=1 m, and initial values of relative humidity, air temperatureand pressure are set to RH=0.99, T=10 °C and p=900 hPa,respectively.

Loftus, Adrian M.↗

DOE OSTI2025

The UV Photoinduced Ring-Closing Reaction of Cyclopentadiene Probed with Ultrafast Electron Diffraction

Conjugated cyclic organic molecules are common across many fields such as pharmaceuticals, are naturally occurring in biological systems, and are used in synthetic materials. One particular area of interest from a photochemical point of view is the formation of highly strained cyclic organics. We investigate the photoinduced reaction of cyclopentadiene, a five-membered organic ring molecule which can form strained three and four carbon rings after photoexcitation with UV light, with the gas-phase ultrafast electron diffraction instrument at the SLAC MeV-UED facility. Electron diffraction offers a direct probe sensitive to the nuclear geometry during the reaction, allowing for the determination of the distribution of products formed following photoexcitation. We observe the simultaneous formation of the highly strained ring- closed bicyclo[2.1.0]pentene and vibrationally hot cyclopentadiene within the temporal resolution of the experiment, and determine the relative yield of all reaction products. Furthermore, the experimental results are in good agreement with the predictions of trajectory simulations.

Computational Chemistry↗

DOE OSTI2025

Mondo: integrating disease terminology across communities

Precision medicine aims to enhance diagnosis, treatment, and prognosis by integrating multimodal data at the point of care. However, challenges arise due to the vast number of diseases, differing methods of classification, and conflicting terminological coding systems and practices used to represent molecular definitions of disease. This lack of interoperability artificially constrains the potential for diagnosis, clinical decision support, care outcome analysis, as well as data linkage across research domains to support the development or repurposing of therapeutics. There is a clear and pressing need for a unified system for managing disease entities⁠—including identifiers, synonyms, and definitions. To address these issues, we created the Mondo disease ontology—a community-driven, open-source, unified disease classification system that harmonizes diverse terminologies into a consistent, computable framework. Mondo integrates key medical and biomedical terminologies, including Online Mendelian Inheritance in Man (OMIM), Orphanet, Medical Subject Headings (MeSH), National Cancer Institute Thesaurus (NCIt), and more, to provide a comprehensive and accurate representation of disease concepts with fully provenanced and attributed links back to the sources. Mondo can be used as the handle for curation of gene–disease associations utilized in diagnostic applications, research applications such as computational phenotyping, and in clinical coding systems in clinical decision support by pointing the clinician to the numerous knowledge resources linked to the Mondo identifier. Mondo's community-centric approach, stewarded by the Monarch Initiative's expertise in ontologies, ensures that the ontology remains adaptable to the evolving needs of biomedical research and clinical communities, as well as the knowledge providers.

biomedical informatics↗

NASA NTRS1998

Site Selection for Mars Exopaleontology in 2001

The microbial fossil record encompasses a wide range of information, including cellular remains, stromatolites, biofabrics, trace fossils, biominerals and chemofossils. The preservation of fossils is strongly influenced by the physical, chemical and biological factors of the environment which, acting together, ultimately determine the types of information that will be captured and retained in the rock record. The critical factor in assessing the suitability of a site for a microbial fossil record is the paleoenvironment. The reconstruction of ancient sedimentary environments usually requires the integration of a wide variety of geological information, including the shape, geometry and internal structure of sedimentary deposits, their mineralogy, and geochemistry. For Mars, much of our knowledge about past environments is based on orbital imaging of geomorphic features. This evidence provides an important context and starting point for site selection. However, our knowledge of the martian surface is quite limited, and a major goal of the upcoming exploration effort is to reconstruct the history of Martian volatiles, climate, and hydrology as a context for the exploration for past or present life. Mineralogical mapping from orbit will be an important key in this effort. In exploring for evidence of past life, terrestrial experience suggests that the long-term preservation of biological information as fossils occurs under a fairly narrow range of geological conditions that are well known to paleontologists (1). In detrital sedimentary systems, microbial fossilization is favored by rapid burial in fine-grained, clay-rich sediments. In chemical sedimentary systems, preservation is enhanced by rapid entombment in fine-grained chemical precipitates. For long term preservation, host rocks must be composed of stable minerals that resist chemical weathering, and which form an impermeable matrix and closed chemical system that can protect biosignatures from alteration during subsequent diagenetic change or metamorphism. In this context, host rocks composed of highly ordered, chemically-stable mineral phases, like silica (forming cherts) or phosphate (forming phosphorites), are especially favored. Such lithologies tend to have very long crustal residence times and (along with carbonates and shales), are the most common host rocks for the Precambrian microfossil record on Earth. If we assume that a subsurface hydrosphere has been present throughout martian history, then life could have originated there at any time, perhaps emerging at the surface periodically when climate changes, induced by external forcing or endogenous processes (e.g. volcanism), allowed liquid water to exist at the surface. The recent discovery of subsurface chemolithoautotrophic organisms which are capable of synthesizing organic substrates from C02 and H2 liberated from the aqueous weathering of basalt, is especially. relevant as a model for martian life. While a subsurface habitable zone may yet exist on Mars, access to such environments will likely require drilling to depths of several kilometers. Given the technological challenge of deep drilling, this is unlikely to occur prior to human missions. So, even if there is extant life on Mars today in subsurface habitats, it may be much easier to find its fossil counterparts in ancient deposits exposed at the surface. In exploring for a fossil record in subsurface environments on Mars there are several geological situations that may provide access to the appropriate materials. These include 1) ejecta from impact craters, 2) talus slopes, debris flows or alluvial fans developed below the walls of deep canyons, and 3) the deposits of outflood channels. Examples of aqueous mineral deposits of formed in subsurface environments that could harbor a microbial fossil record include such things as cements in detrital sedimentary rocks, low temperature diagenetic minerals deposited in veins, or filling vesicles in volcanic rocks, and hydrothermal deposits formed below the upper temperature limit for life (about 160 degrees C). There are many sites within the present latitudinal constraints for the 2001 mission (15 deg S to 30 deg N) that meet these requirements. But the practical problem with these kinds of deposits is that they tend to be disseminated, making up only a small percentage of a host rock. Even with mineralogical information provided by the Thermal Emission Spectrometer (TES) presently in orbit around Mars, predicting their occurrence ahead of time may be quite difficult. The deposits of surficial aqueous sedimentary systems are likely to provide the largest targets for site selection in 2001. Of these, the deposits of hydrothermal systems (subaerial and subaqueous thermal springs) have been discussed previously. It is likely that hydrothermal systems were widespread on Mars early in its history and a number of common geo-tectonic settings on Mars are likely to have hosted hydrothermal activity. Most of these are represented within the latitudinal constraints presently identified for 2001. However, the deposits of surface spring systems are likely to be difficult to find as well. On Earth, exposure areas for hydrothermal spring mounds are typically a few square kms, less than a single TES pixel. But such deposits may be quite abundant within some volcanic terrains, It is estimated, for example, that between 15-20% of the floor of Yellowstone caldera is covered by thermal spring deposits. In such abundances, subaerial sinters could well be detected by TES. Where exposed, the shallow subsurface portions of these systems may be quite a lot larger (perhaps tens of square kms), although (as noted above) mineralization may be finely disseminated in the basement rock, making remote detection more difficult. Paleolake Basins. There are a large number of potential paleolake basins on Mars (inclusive of impact craters and volcanic calderas) that have been previously identified using Viking images. Most of these lie in the southern highlands beyond the l5 deg S constraint for 2001. However, deposits of paleolakes may offer the largest and most easily identified exopaleontological targets from orbit. Based on a variety of arguments, some workers have suggested that there was once an ancient ocean on the northern plains, and some sites of interest (potential shoreline terraces) fall within the 30 deg N constraint. From a paleontological standpoint the most interesting places of this type are terminal paleolake basins which are likely to have been both saline and alkaline. Models by Schaefer suggest such environments could be widespread on Mars. The conditions in terminal lake basin settings favor widespread chemical sedimentation, an important condition for microbial fossilization. Important lithological targets for a microbial fossil record in terminal lake basins include spring-deposited carbonates, shoreline cements, a wide variety of evaporite minerals and fine-grained detrital sediments including shales, marls, and water-lain volcanic ash deposits. In developing a strategy to explore for ancient hydrothermal deposits on Mars, we can learn from the methods that have been developed by explorationists to explore for economic mineral deposits on Earth. Due to their simple mineralogy, hydrothermal deposits can often be detected using remote sensing methods. Common thermal spring mineral assemblages include silica, carbonate, and various metallic oxides and sulfides. But there are also a number of diagnostic silicate minerals, including clays, formed by the hydrothermal alteration of country rocks. These hydrothermal minerals have characteristic spectral signatures that could be detected from Mars orbit using high resolution infrared remote sensing methods. In playa lake settings, evaporite deposits often form a predictable "bull's eye" pattern with carbonates being deposited in marginal basin areas, and sulfates and halides occurring progressively more basinward. The floors of some impact craters on Mars, such as "White Rock" and Bequeral Crater (see Oxia Palus NE, Site 148), have floor deposits that could be evaporites, inclusive of carbonates. Evaporite minerals possess characteristic spectral signatures in the infrared and could similarly be identified from Mars orbit using high resolution remote sensing methods. Clearly, utilization of TES data will be important for optimizing site selection for Exopaleontology, and every effort should be made to benefit from that data before a final decision is made.

Farmer, Jack↗