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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

SLS-Derived Lab- Precursor to Deep Space Human Exploration

Plans to send humans to Mars are in the works and the launch system is being built. Are we ready? Transportation, entry, landing, and surface operations have been successfully demonstrated for robotic missions. However, for human missions, there are significant, potentially show-stopping issues. These issues, called Strategic Knowledge Gaps (SKGs), are the unanswered questions concerning long duration exploration Beyond low Earth Orbit (BEO). The gaps represent a risk of loss of life or mission and because they require extended exposure to the weightless environment outside of earth's protective geo-magnetic field, they cannot be resolved on Earth or on the International Space Station (ISS). Placing a laboratory at a relatively close and stable lunar Distant Retrograde Orbit (DRO) provides an accessible location with the requisite environmental conditions for conducting SKG research and testing mitigation solutions. Configurations comprised of multiple 3 m and 4.3 m diameter modules have been studied but the most attractive solution uses elements of the human Mars launch vehicle or Space Launch System (SLS) for a Mars proving ground laboratory. A shortened version of an SLS hydrogen propellant tank creates a Skylab-like pressure vessel that flies fully outfitted on a single launch. This not only offers significant savings by incorporating SLS pressure vessel development costs but avoids the expensive ISS approach using many launches with substantial on-orbit assembly before becoming operational. One of the most challenging SKGs is crew radiation protection; this is why SKG laboratory research is combined with Mars transit habitat systems development. Fundamentally, the two cannot be divorced because using the habitat systems for protection requires actual hardware geometry and material properties intended to contribute to shielding effectiveness. The SKGs are difficult problems. The solutions to these problems are not obvious; they require integrated, iterative, and multi-disciplinary development. A lunar DRO lab built from SLS elements enables an early and representative transit habitat test bed necessary for closing gaps before sending humans on a 1,000-day Mars mission.

Griffin, Brand M.↗
NASA NTRS2019

Fabrication of Phononic Filter Structures for Far-IR/sub-mm Detector Applications

A photon noise limited sub-mm/far-IR cold telescope in space will require detectors with noise equivalent power (NEP) less than 1x10-19W/Hz1/2for imaging applications and at least an order of magnitude lower for spectroscopic studies. The detector NEP can be reduced by lowering the operation temperature and improving the thermal isolation between the bolometer and a heat bath. We report on the fabrication of membrane isolated transition edge sensor bolometers incorporating compact (<50 μm) thermal isolation beams based on phononic filters. Phononic filters are created by etching quasi-periodic nanoscale structures into supporting thermo-mechanical beams. The cross-sectional dimensions of the etched features are less than the thermal wavelength at the operating temperature, enabling coherent phonon transport to take place in one dimension. The phonon stop-band can be tuned by adjusting the scale of the quasi-periodic structures. Cascading multiple filter stages can increase bandwidth and provide improved thermal isolation similar to the function of a multi-stage electrical filter. We describe the fabrication of AlMn based transition edge sensor bolometers on silicon and silicon nitride membranes isolated by one-and two-dimensional phononic filters. The phononic filters are patterned through electron beam lithography and isolated with deep reactive ion etching.

Phononic↗
NASA NTRSDate not supplied

Tracking Metabolic Changes in Microbial Culture using Redox Measurements

During long-term space missions, microbial cultures accumulate the effects of low-dose radiation, microgravity, and other factors; altered growth and metabolic activity may occur before viability effects. This could affect functionality of bioreactors or other bio-enabled mission systems, as well as shed light on human health. Spaceflight microbiology studies beyond the low Earth orbit exposure afforded by the ISS have been limited. Nanosatellites offer an increasingly popular alternative for deep space missions. However, the communications delay requires biofluidic automation of a pre-defined experimental protocol, and the lack of sample return (reliance on sensors in flight) can significantly limit feasible investigations. Previous biological CubeSats (PharmaSat, O/OREOS, EcAMSat) have used alamarBlue, an off-the-shelf formulation of the redox indicator dye resazurin, to track metabolic activity, as will BioSentinel, the upcoming interplanetary microbiology experiment. A series of ground experiments (see abstracts by Liddell, Santa Maria, and A. Kim) were conducted using a microbial culture system outfitted with an electrochemical sensor array (electrical conductivity, pH, oxidation-reduction potential, and dissolved oxygen) with alamarBlue and the same strain of Saccharomyces cerevisiae as BioSentinel. By improving mapping of measured changes in alamarBlue kinetics to physicochemical changes, and ultimately to biological alterations such as shifted metabolic pathways, this work supplements data analyses from past missions and planning for future missions using alamarBlue to characterize space radiation effects. Initial results indicate that alamarBlue acts like a redox buffer; its presence significantly changes redox kinetics in otherwise identical cultures. The initial color change (blue resazurin reduced to red/pink resorufin) appears as a redox plateau. A second plateau, likely corresponding to the second color transition (resorufin to the colorless hydroresorufin), occurs at a lower redox value. The relationship to carbon source exhaustion, dissolved oxygen depletion, cell death, and measured redox potential is complex and still under study.

Tracking↗
NASA NTRS2009

Simplified Ion Thruster Xenon Feed System for NASA Science Missions

The successful implementation of ion thruster technology on the Deep Space 1 technology demonstration mission paved the way for its first use on the Dawn science mission, which launched in September 2007. Both Deep Space 1 and Dawn used a "bang-bang" xenon feed system which has proven to be highly successful. This type of feed system, however, is complex with many parts and requires a significant amount of engineering work for architecture changes. A simplified feed system, with fewer parts and less engineering work for architecture changes, is desirable to reduce the feed system cost to future missions. An attractive new path for ion thruster feed systems is based on new components developed by industry in support of commercial applications of electric propulsion systems. For example, since the launch of Deep Space 1 tens of mechanical xenon pressure regulators have successfully flown on commercial spacecraft using electric propulsion. In addition, active proportional flow controllers have flown on the Hall-thruster-equipped Tacsat-2, are flying on the ion thruster GOCE mission, and will fly next year on the Advanced EHF spacecraft. This present paper briefly reviews the Dawn xenon feed system and those implemented on other xenon electric propulsion flight missions. A simplified feed system architecture is presented that is based on assembling flight-qualified components in a manner that will reduce non-recurring engineering associated with propulsion system architecture changes, and is compared to the NASA Dawn standard. The simplified feed system includes, compared to Dawn, passive high-pressure regulation, a reduced part count, reduced complexity due to cross-strapping, and reduced non-recurring engineering work required for feed system changes. A demonstration feed system was assembled using flight-like components and used to operate a laboratory NSTAR-class ion engine. Feed system components integrated into a single-string architecture successfully operated the engine over the entire NSTAR throttle range over a series of tests. Flow rates were very stable with variations of at most 0.2%, and transition times between throttle levels were typically 90 seconds or less with a maximum of 200 seconds, both significant improvements over the Dawn bang-bang feed system.

Snyder, John Steven↗
NASA NTRS2017

Observations of Deep Ionospheric F-Region Density Depletions with FPMU Instrumentation and their Relationship with the Global Dynamics of the June 22-23, 2015 Geomagnetic Storm

The magnetic storm that commenced on June 22, 2015 was one of the largest storms in the current solar cycle, resulting from an active region on the Sun that produced numerous coronal mass ejections (CMEs) and associated interplanetary shock waves. On June 22 at 18:36 UT the magnetosphere was impacted by the leading-edge shock wave and a sheath carrying a large and highly variable interplanetary magnetic field (IMF) Bz with values ranging from +25 to -40 nT. During the subsequent interval from 0000 to 0800 UT, there was a second intensification of the geomagnetic storm resulting from the impact of the CME. We present dramatic responses of simultaneous particle measurements from the high-altitude Magnetospheric Multiscale Mission (MMS) at high altitudes in the magnetosphere (approx. 9-12 Re) and from the low-altitude (F-region) Floating Potential Measurement Unit (FPMU) on board the International Space Station (ISS). We analyze potential causes of these dramatic particle flux dropouts by putting them in the context of storm-time electrodynamics, and support our results with numerical simulations of the global magnetosphere and ionosphere. During the sheath phase of the storm, the MMS spacecraft in the near-earth equatorial plane observed a rapid reconfiguration of the magnetic field near 1923 UT. Initially in the warm plasmasheet, particle flux dropouts were observed as they tracked the plasma-sheet to lobe transitions with the stretching and thinning of the plasmasheet. Anti-sunward flowing O+ ions of ionospheric origin were also measured during this period, confirming that the MMS spacecraft temporarily was in a lobe.

Coffey, Victoria↗
NASA NTRS2017

Observations of Deep Ionospheric F-Region Density Depletions with FPMU Instrumentation and Their Relationship with the Global Dynamics of the June 22-23, 2015 Geomagnetic Storm

The magnetic storm that commenced on June 22, 2015 was one of the largest storms in the current solar cycle, resulting from an active region on the Sun that produced numerous coronal mass ejections (CMEs) and associated interplanetary shock waves. On June 22 at 18:36 UT the magnetosphere was impacted by the leading-edge shock wave and a sheath carrying a large and highly variable interplanetary magnetic field (IMF) Bz with values ranging from +25 to -40 nT. During the subsequent interval from 0000 to 0800 UT, there was a second intensification of the geomagnetic storm resulting from the impact of the CME. We present dramatic responses of simultaneous particle measurements from the high-altitude Magnetospheric Multiscale Mission (MMS) at high altitudes in the magnetosphere (approx. 9-12 Re) and from the low-altitude (F-region) Floating Potential Measurement Unit (FPMU) on board the International Space Station (ISS). We analyze potential causes of these dramatic particle flux dropouts by putting them in the context of storm-time electrodynamics, and support our results with numerical simulations of the global magnetosphere and ionosphere. During the sheath phase of the storm, the MMS spacecraft in the near-earth equatorial plane observed a rapid reconfiguration of the magnetic field near 1923 UT. Initially in the warm plasma sheet, particle flux dropouts were observed as they tracked the plasma-sheet to lobe transitions with the stretching and thinning of the plasma sheet. Anti-sunward flowing O+ ions of ionospheric origin were also measured during this period, confirming that the MMS spacecraft temporarily was in a lobe.

Coffey, Victoria↗
DOE OSTI2023

Decoding structure-spectrum relationships with physically organized latent spaces

Here, a semisupervised machine learning method for the discovery of structure-spectrum relationships is developed and then demonstrated using the specific example of interpreting x-ray absorption near-edge structure (XANES) spectra. This method constructs a one-to-one mapping between individual structure descriptors and spectral trends. Specifically, an adversarial autoencoder is augmented with a rank constraint (RankAAE). The RankAAE methodology produces a continuous and interpretable latent space, where each dimension can track an individual structure descriptor. As a part of this process, the model provides a robust and quantitative measure of the structure-spectrum relationship by decoupling intertwined spectral contributions from multiple structural characteristics. This makes it ideal for spectral interpretation and the discovery of descriptors. The capability of this procedure is showcased by considering five local structure descriptors and a database of >50 000 simulated XANES spectra across eight first-row transition metal oxide families. The resulting structure-spectrum relationships not only reproduce known trends in the literature but also reveal unintuitive ones that are visually indiscernible in large datasets. The results suggest that the RankAAE methodology has great potential to assist researchers in interpreting complex scientific data, testing physical hypotheses, and revealing patterns that extend scientific insight.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Future Homes in Space: Development of Concepts for Exploration Space Habitats

NASA’s Artemis campaign seeks to return humans to the moon and establish a sustained presence on the lunar surface. This session will emphasize how habitation capabilities on the moon and in cislunar space can potentially contribute to the sustainability objectives of Artemis. Habitable elements represent opportunities to enable longer duration stays, increase the number of crew members present, enhance science and utilization activities, drive technology development for future Mars exploration, perform analog missions, and fuel economic opportunities for US industry. Panelists include Paul Kessler (NASA Marshall Space Flight Center, deputy lead for lunar surface habitation); Andrew Choate (NASA Marshall Space Flight Center, Mars habitation lead); Krystofer Dudzinski (NASA Marshall Space Flight Center, a space architect within the MSFC Advanced Concepts Office); and Larry Toups (retired from NASA Johnson Space Center, currently an adjunct professor at University of Houston in space architecture). The panel is moderated by Tracie Prater (NASA Marshall Space Flight Center, Habitation Systems Development Office). The panel will begin with an overview of the history of habitation concepts and an academic perspective on general considerations in space habitat design (Larry Toups). Paul Kessler and Andrew Choate will introduce NASA’s principle of “architecting from the right” to help define objectives for Artemis missions, needs/characteristics, use cases, and functions (as published in the agency’s Architecture Definition Document) and provide perspective on how this principle informs habitation concept development work. NASA panelists will discuss key engineering challenges identified for developing, deploying, and operating habitable assets on the lunar surface and/or in deep space. These may include dust mitigation, outfitting of inflatable softgoods (for concepts which may use softgoods as a primary structural material), survival in lunar darkness, human health and performance considerations, maintenance/repair/sparing, and autonomy. These identified challenges represent risks for habitation systems development and relate closely to capability gaps identified by the agency. While the work of NASA Marshall Space Flight Center’s habitation development office is primarily focused on habitats which are launched from earth pre-integrated (referred to as Class I in the framework previously developed by NASA space architects Kennedy/Cohen) or launched from earth and deployed at the point of use (Class II), there is also extensive work in NASA, academia, and companies on constructed habitats, which would be built on a planetary surface using indigenous resources (Class III habitats). Panelist Krystopher Dudzinski will discuss potential evolutionary pathways from Class I and Class II habitats to Class III habitats, unique and common architectural challenges within each habitat class, and key gaps in implementing Class III habitats from an architectural perspective. NASA panelists and the moderator will also provide an overview of partnership opportunities and avenues for further engagement to advance habitation systems for the SpaceCom audience. NASA is currently developing notional concepts for a lunar surface habitat and Mars transit habitat, which will be discussed during this panel session and used as examples. These concepts represent options for habitation system design and are a point of departure. They do not represent a final plan or formal recommendation on the part of the agency. Based on the most recent analysis cycle, NASA’s lunar surface habitat (SH) concept nominally supports two crew members for 30 days, with the capacity to support four crew during a surge period where crew will swap between the SH and another surface asset, such as a pressurized rover. This example design has a metallic airlock for ingress/egress and the upper portion is an inflatable material system which serves as the habitation module. The notional interior of the habitat is a three-deck layout/configuration which supports all crew mission functions, including exercise, stowage, extravehicular activity (EVA), sleep, hygiene waste collection, maintenance and repair, and meal preparation. Under analysis assumptions for habitation, the Mars Transit Habitat (TH) concept would support four crew on an up to 1,200 day Mars mission. One option for the concept is to initially dock Transit Habitat at Gateway, where it can be used to increase the duration of crew stays in cislunar space and perform shakedown and analog missions prior to a Mars departure. One challenge in longer duration missions which involve both surface exploration and transit is understanding crew adaptation when transitioning between partial gravity and microgravity environments. TH at Gateway offers an opportunity to study this transition and in doing so reduce risks associated with future Mars exploration. Like lunar SH, the most recent analysis cycle concept of a Mars TH is a hybrid structure design, with a metallic section supporting EVAs, axial/radial docking, and Safe Haven capabilities, and an inflatable softgoods structure for the primary habitation function. Interior layouts to optimize crew usability and livability are currently under trade. The panel will include presentation material, but also seeks to engage the audience in a highly interactive conversation regarding the potential role for habitation in future exploration initiatives. Potential topics for discussion include the influence of the crew experience on habitation systems design and livability/usability considerations, the benefits of space habitation development in terrestrial applications, and challenges and opportunities in “feeding forward” lunar surface habitation systems development to Mars exploration.

space habitats↗
NASA NTRSDate not supplied

Lunar Explorer Instrument for space biology Applications (LEIA): An overview of planned science concept of operations

Radiation and reduced gravity pose biological risks to crewed deep space exploration. To better understand deep space radiation biology, the LEIA mission will measure charged particles and fast neutrons as well as yeast growth, metabolic rate, and bioengineered production of carotenoids at the lunar surface. LEIA will be delivered to the south polar region of the Moon by the Commercial Lunar Payload Services (CLPS) program. The LEIA science concept of operations was developed to isolate radiation and partial gravity from other environmental conditions experienced by the payload. Due to CLPS integration requirements, there will be at least eight months from loading yeast into the payload until activation on the lunar surface. Replicate yeast strains will be loaded in a randomized complete block design to minimize batch differences in desiccation tolerance and positional effects in the microfluidics culture system. Temperature and relative humidity will be controlled throughout integration and flight to maintain yeast viability and to enable measurement of yeast growth parameters within the lunar surface operations timeframe, with the ground control matching environmental conditions where possible. LEIA is co-manifested with the European Space Agency’s PROSPECT mission, which will be operating a drill during yeast growth. Vibration translated through the lunar lander will be mitigated and quantified to account for potential impacts on LEIA optical measurements and yeast growth rate. Total space radiation dose, including the transit exposure from Earth to the Moon, will be measured to obtain more accurate charged particle and fast neutron dose rates on the lunar surface. These radiation data will also yield ground truth radiation dose experienced by the yeast during the mission. Quantifying these environmental factors impacting the LEIA payload will allow more accurate ground control experiments to better isolate the biological responses to radiation and reduced gravity at the lunar surface.

Lunar Surface Mission↗
NASA NTRS2012

Forming Human-Robot Teams Across Time and Space

NASA pushes telerobotics to distances that span the Solar System. At this scale, time of flight for communication is limited by the speed of light, inducing long time delays, narrow bandwidth and the real risk of data disruption. NASA also supports missions where humans are in direct contact with robots during extravehicular activity (EVA), giving a range of zero to hundreds of millions of miles for NASA s definition of "tele". . Another temporal variable is mission phasing. NASA missions are now being considered that combine early robotic phases with later human arrival, then transition back to robot only operations. Robots can preposition, scout, sample or construct in advance of human teammates, transition to assistant roles when the crew are present, and then become care-takers when the crew returns to Earth. This paper will describe advances in robot safety and command interaction approaches developed to form effective human-robot teams, overcoming challenges of time delay and adapting as the team transitions from robot only to robots and crew. The work is predicated on the idea that when robots are alone in space, they are still part of a human-robot team acting as surrogates for people back on Earth or in other distant locations. Software, interaction modes and control methods will be described that can operate robots in all these conditions. A novel control mode for operating robots across time delay was developed using a graphical simulation on the human side of the communication, allowing a remote supervisor to drive and command a robot in simulation with no time delay, then monitor progress of the actual robot as data returns from the round trip to and from the robot. Since the robot must be responsible for safety out to at least the round trip time period, the authors developed a multi layer safety system able to detect and protect the robot and people in its workspace. This safety system is also running when humans are in direct contact with the robot, so it involves both internal fault detection as well as force sensing for unintended external contacts. The designs for the supervisory command mode and the redundant safety system will be described. Specific implementations were developed and test results will be reported. Experiments were conducted using terrestrial analogs for deep space missions, where time delays were artificially added to emulate the longer distances found in space.

Hambuchen, Kimberly↗
DOE OSTI2020

Numerical Simulations of Orographic Convection across Multiple Gray Zones

Idealized simulations are used to determine the sensitivity of moist orographic convection to horizontal grid spacing Δ h . In simulated mechanically (MECH) and thermally (THERM) forced convection over an isolated ridge, Δ h is varied systematically over both the deep-convection (Δ h ~ 10 –1 km) and turbulence (Δ h ~ 1 km–100 m) gray zones. To aid physical interpretation, a new parcel-based bulk entrainment/detrainment diagnosis for horizontally heterogeneous flows is developed. Within the deep-convection gray zone, the Δ h sensitivity is dominated by differences in parameterized versus explicit convection; the former initiates convection too far upstream of the ridge (MECH) and too early in the diurnal heating cycle (THERM). These errors stem in part from a large underprediction of parameterized entrainment and detrainment. Within the turbulence gray zone, sensitivities to Δh arise from the representation of both subcloud- and cloud-layer turbulence. As Δ h is decreased, MECH exhibits stronger cloud-layer entrainment to enhance the convective mass flux M co , while THERM exhibits stronger detrainment to suppress Mco and delay convection initiation. The latter is reinforced by increased subcloud turbulence at smaller Δ h , which leads to drying and diffusion of the central updraft responsible for initiating moist convection. Numerical convergence to a robust solution occurs only in THERM, which develops a fully turbulent flow with a resolved inertial subrange (for Δ h ≤ 250 m). In MECH, by contrast, turbulent transition occurs within the orographic cloud, the details of which depend on both physical location and Δ h .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Space Launch System Upper Stage Technology Assessment

The Space Launch System (SLS) is envisioned as a heavy-lift vehicle that will provide the foundation for future beyond low-Earth orbit (LEO) exploration missions. Previous studies have been performed to determine the optimal configuration for the SLS and the applicability of commercial off-the-shelf in-space stages for Earth departure. Currently NASA is analyzing the concept of a Dual Use Upper Stage (DUUS) that will provide LEO insertion and Earth departure burns. This paper will explore candidate in-space stages based on the DUUS design for a wide range of beyond LEO missions. Mission payloads will range from small robotic systems up to human systems with deep space habitats and landers. Mission destinations will include cislunar space, Mars, Jupiter, and Saturn. Given these wide-ranging mission objectives, a vehicle-sizing tool has been developed to determine the size of an Earth departure stage based on the mission objectives. The tool calculates masses for all the major subsystems of the vehicle including propellant loads, avionics, power, engines, main propulsion system components, tanks, pressurization system and gases, primary structural elements, and secondary structural elements. The tool uses an iterative sizing algorithm to determine the resulting mass of the stage. Any input into one of the subsystem sizing routines or the mission parameters can be treated as a parametric sweep or as a distribution for use in Monte Carlo analysis. Taking these factors together allows for multi-variable, coupled analysis runs. To increase confidence in the tool, the results have been verified against two point-of-departure designs of the DUUS. The tool has also been verified against Apollo moon mission elements and other manned space systems. This paper will focus on trading key propulsion technologies including chemical, Nuclear Thermal Propulsion (NTP), and Solar Electric Propulsion (SEP). All of the key performance inputs and relationships will be presented and discussed in light of the various missions. For each mission there are several trajectory options and each will be discussed in terms of delta-v required and transit duration. Each propulsion system will be modeled, sized, and judged based on their applicability to the whole range of beyond LEO missions. Criteria for scoring will include the resulting dry mass of the stage, resulting propellant required, time to destination, and an assessment of key enabling technologies. In addition to the larger metrics, this paper will present the results of several coupled sensitivity studies. The ultimate goals of these tools and studies are to provide NASA with the most mass-, technology-, and cost-effective in-space stage for its future exploration missions.

Holladay, Jon↗
NASA NTRSDate not supplied

BioNutrients: Microbial on-demand production of short shelf-life micronutrients in space

Long duration deep space missions pose a significant challenge when considering adequate nutrition for human spaceflight. Many micronutrients supplied in pre-packaged foods for low Earth orbit flights have a short shelf life and will degrade over multi-year missions. One strategy to mitigate the risk of micronutrient malnutrition is to grow fresh foods to supplement a pre-packaged diet. The BioNutrients project aims to develop systems for growing edible microorganisms that are genetically engineered to produce short shelf life micronutrients. BioNutrients-1 (BN-1) is a five-year spaceflight project currently underway on the International Space Station (ISS) that tests long-term storage and production of two carotenoids, β-carotene and zeaxanthin, in genetically engineered yeast strains. BN-1 on-orbit and ground control activities indicate that the nutrient production system will be stable for at least two years in ambient storage conditions. BN-1 is also testing the effects of long-term ISS storage on viability and gene expression using “stasis packs” containing a series of microorganisms useful in food and biomanufacturing processes. Stasis pack analysis is distinguishing microorganisms with full viability after two years of storage from other species that lose viability rapidly. In parallel, BioNutrients-2 (BN-2) is being developed as a six-month flight experiment that will expand the range of foods produced on ISS to include yogurt, kefir, and probiotic yeast. BN-2 will improve upon hardware design by transitioning from a hard-shell polycarbonate bioreactor to a flexible fluorinated ethylene propylene (FEP) bag. This change reduces the mass and volume required to store production packs. The long-term goal of BioNutrients is to develop the capability for rapid and safe delivery of multiple micronutrients in single-use production packs. We expect synthetic biology approaches similar to BioNutrients will play an important role for astronaut health in future NASA missions to the Moon and Mars.

Synthetic Biology↗
DOE OSTI2024

Theoretical studies of chemical reactions related to the formation and growth of polycyclic aromatic hydrocarbons (PAH) and molecular properties of their key intermediates (Final Progress Report)

The formation mechanisms of polycyclic aromatic hydrocarbons, (PAHs) – organic molecules carrying fused benzene rings – are of great interest to scientists and engineers due to their importance in combustion chemistry and astrochemistry. On Earth, PAHs are largely produced in incomplete combustion of fossil fuel and are considered as critical precursors to unwanted soot particles leading to combustion inefficiency and causing air pollution along with detrimental health effects. Simple PAH molecules initially formed in the gas phase, are further involved in a build-up process in combustion flames leading to larger PAH, bowl-shaped nanostructures, fullerenes, and solid-phase species including carbonaceous dust, graphene particles, and soot. In deep space, PAH and their derivatives are potential key intermediates and nucleation sites leading eventually to carbonaceous nanoparticles (“interstellar grains”). Therefore, the understanding of the key processes in the synthesis of PAHs along with their precursors and their degradation mechanisms in combustion systems and in interstellar, circumstellar, and planetary atmospheric environments will provide critical insights into how complex aromatic structures, carbonaceous nanoparticles, and fullerenes are formed and destroyed. Achieving this understanding is an important step in the development of the efficient combustion processes and of the ecofriendly devices with reduced environmental pollution as well as technological strategies for the production of hydrogen and solid carbon through thermal or plasma-assisted pyrolysis of natural gas and biomass. Also, the understanding of the key processes of PAH and soot growth will help in our comprehension of chemical evolution in the universe. Detailed information on the mechanisms and reliable rate constants of the key elementary chemical reactions involved in PAH formation and destruction processes and in inception of soot particles is often missing, with the main deficiencies being the absence of temperature- and pressure-dependent rate constants for the broad range of conditions occurring in various terrestrial and interstellar processes and the lack of data on the reaction products and their branching ratios. Complementary to experimental studies, these gaps in knowledge can be filled by using quantum chemical calculations of reaction potential energy surfaces providing us with accurate energies of reaction products, intermediates, and transition states, revealing the reaction mechanism, and giving the molecular properties required to compute rate constants for relevant reaction steps and product branching ratios using the RRKM-Master Equation (ME) method. Molecular dynamics (MD) simulations can be used in cases when a reaction rate cannot be properly described by statistical theories. During the terminal renewal project period we employed these ab initio/RRKM-ME and MD approaches to complete our studies on several key reactions relevant to the formation/growth of PAH and inception of soot particles including (1) the reaction mechanism and kinetics of the resonance stabilized fulvenallenyl radical with propargyl and C 3 H 4 isomers; (2) the reaction mechanism and kinetics for the C + indene and C 2 + styrene reactions producing naphthyl or azulenyl radicals in low-temperature environments; (3) the MD study of non-equilibrium dimerization of acepyrene and coronene and its radical. The information derived from our theoretical calculations contributed to a better fundamental understanding of the reaction mechanisms and provide missing critical kinetic data to improve combustion models of hydrocarbon fuels and astrochemical models of the growth of carbonaceous molecules and particles in cold molecular clouds, circumstellar envelopes, and planetary atmospheres.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Beyond Equilibrium Temperature: How the Atmosphere/Interior Connection Affects the Onset of Methane, Ammonia, and Clouds in Warm Transiting Giant Planets

The atmospheric pressure–temperature profiles for transiting giant planets cross a range of chemical transitions. Here we show that the particular shapes of these irradiated profiles for warm giant planets below ~1300 K lead to striking differences in the behavior of nonequilibrium chemistry compared to brown dwarfs of similar temperatures. Our particular focus is H 2 O, CO, CH 4 , CO 2 , and NH 3 in Jupiter- and Neptune-class planets. We show that the cooling history of a planet, which depends most significantly on planetary mass and age, can have a dominant effect on abundances in the visible atmosphere, often swamping trends one might expect based on T eq alone. The onset of detectable CH 4 in spectra can be delayed to lower T eq for some planets compared to equilibrium, or pushed to higher T eq . The detectability of NH 3 is typically enhanced compared to equilibrium expectations, which is opposite to the brown dwarf case. We find that both CH 4 and NH 3 can become detectable at around the same T eq (at T eq values that vary with mass and metallicity), whereas these “onset” temperatures are widely spaced for brown dwarfs. We suggest observational strategies to search for atmospheric trends and stress that nonequilibrium chemistry and clouds can serve as probes of atmospheric physics. As examples of atmospheric complexity, we assess three Neptune-class planets, GJ 436b, GJ 3470b, and WASP-107, all around T eq = 700 K. Tidal heating due to eccentricity damping in all three planets heats the deep atmosphere by thousands of degrees and may explain the absence of CH 4 in these cool atmospheres. Atmospheric abundances must be interpreted in the context of physical characteristics of the planet.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRSDate not supplied

Medical Lessons Learned from the Exploration Atmospheres Study

Background: The National Aeronautics and Space Administration’s (NASA) Exploration Atmospheres study (EA) was done to evaluate alternative cabin atmospheres for future spacecraft designs and planetary surface exploration of the Moon, Mars and beyond. Deep space exploration involves creating habitats and environments safe for human occupancy and means to explore the outside environment (extravehicular activities, EVA). In order to validate alternative atmospheres and pre-spacewalk procedures, the EA study was conducted to evaluate factors such as hypoxia risks, denitrogenation protocols, food limitations, medications, and the impact of other factors on human performance. Overview: Space travel is constrained by mass, volume, power and the cost of vehicle development, which creates tradeoffs in various capabilities, including breathing gasses. Higher atmospheric pressure in a vehicle means more gas, and a stronger containment vessel/habitat; while lower pressure requires higher oxygen partial pressure, which may increase fire risk. NASA’s EA study evaluated a proposed alternative cabin environment (8.2 psia, 34% Oxygen), for future spacecraft habitat, and planetary EVAs. EA included both a 3-day and a 11-day trial. These trials included a depressurization and saturation to 8.2psi at 34% O2 with additional depresses to 4.3 psia at 85% O2 for simulated EVAs, (1 EVA during the 3-day and 5 during the 11-day trials). Discussion: Planning for and executing the medical monitoring and response plan for a trial of this scope was a huge undertaking with no prior practice to fall back on. Food obstacles, sleeping issues, medications, joint injury, equipment limitations, medical privacy, multiple cases of decompression sickness, and even a COVID outbreak among the support team proved challenging. Conclusion: Testing of this nature is an essential part NASA’s preparation for the upcoming Lunar Artemis missions. As spaceflight transitions beyond low earth orbit, to planetary, even more trials of this nature will be required to learn what are the optimal atmospheric and associated operational constraints to maintain the optimal health of the crew and achieve mission objectives.

R Sanders↗
DOE OSTI2022

Real- and momentum-space description of the excitons in bulk and monolayer chromium tri-halides

Excitons with large binding energies ~2–3 eV in CrX 3 have been characterized as being localized (Frenkel) excitons that emerge from the atomic d – d transitions between the Cr-3d-t 2g and e g orbitals. The argument has gathered strength in recent years as the excitons in recently made monolayers are found at almost the same energies as the bulk. The Laporte rule, which restricts such parity forbidden atomic transitions, can relax if a symmetry-breaking mechanism is present. While what can be classified as a purely Frenkel exciton is a matter of definition, we show using an advanced first principles parameter-free approach that these excitons in CrX 3 , in both its bulk and monolayer variants, have band origin and it is the dp hybridization between Cr and X that primarily acts as the symmetry-breaking mechanism that relaxes the Laporte rule. We show that the character of these excitons is mostly determined by the Cr-d orbital manifold, nevertheless, the fractions of the spectral weight shared with the ligand halogen states increases as the dp hybridization enhances. The hybridization enhances as the halogen atom becomes heavier, bringing the X-p states closer to the Cr-d states in the sequence Cl → Br → I, with an attendant increase in exciton intensity and a decrease in binding energy. By applying a range of different kinds of perturbations that qualitatively mimics the effects originating from the missing vertex in self-energy, we show that moderate changes to the two-particle Hamiltonian that essentially modifies the Cr-d-X-p hybridization, can alter both the intensities and positions of the exciton peaks. A detailed analysis of several deep-lying excitons, with and without strain, elucidates the fact that the exciton is most Frenkel-like in CrCl 3 and CrBr 3 and acquires mixed Frenkel–Wannier character in CrI 3 , making the excitons in CrI 3 most susceptible to environmental screening and spin–orbit coupling.

36 MATERIALS SCIENCE↗
NASA NTRS2015

NASA's Space Launch System Mission Capabilities for Exploration

Designed to enable human space exploration missions, including eventual landings on Mars, NASA's Space Launch System (SLS) represents a unique launch capability with a wide range of utilization opportunities, from delivering habitation systems into the lunar vicinity to high-energy transits through the outer solar system. Developed with the goals of safety, affordability and sustainability in mind, SLS is a foundational capability for NASA's future plans for exploration, along with the Orion crew vehicle and upgraded ground systems at the agency's Kennedy Space Center. Substantial progress has been made toward the first launch of the initial configuration of SLS, which will be able to deliver more than 70 metric tons of payload into low Earth orbit (LEO), greater mass-to-orbit capability than any contemporary launch vehicle. The vehicle will then be evolved into more powerful configurations, culminating with the capability to deliver more than 130 metric tons to LEO, greater even than the Saturn V rocket that enabled human landings on the moon. SLS will also be able to carry larger payload fairings than any contemporary launch vehicle, and will offer opportunities for co-manifested and secondary payloads. Because of its substantial mass-lift capability, SLS will also offer unrivaled departure energy, enabling mission profiles currently not possible. Early collaboration with science teams planning future decadal-class missions have contributed to a greater understanding of the vehicle's potential range of utilization. This presentation will discuss the potential opportunities this vehicle poses for the planetary sciences community, relating the vehicle's evolution to practical implications for mission capture. As this paper will explain, SLS will be a global launch infrastructure asset, employing sustainable solutions and technological innovations to deliver capabilities for space exploration to power human and robotic systems beyond our Moon and in to deep space.

Creech, Stephen D.↗