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NASA NTRS2009

Surface Habitat Systems

The Surface Habitat Systems (SHS) Focused Investment Group (FIG) is part of the National Aeronautics and Space Administration (NASA) Johnson Space Center (JSC) effort to provide a focused direction and funding to the various projects that are working on human surface habitat designs and technologies for the planetary exploration missions. The overall SHS-FIG effort focuses on directing and guiding those projects that: 1) develop and demonstrate new surface habitat system concepts, innovations, and technologies to support human exploration missions, 2) improve environmental systems that interact with human habitats, 3) handle and emplace human surface habitats, and 4) focus on supporting humans living and working in habitats on planetary surfaces. The activity areas of the SHS FIG described herein are focused on the surface habitat project near-term objectives as described in this document. The SHS-FIG effort focuses on mitigating surface habitat risks (as identified by the Lunar Surface Systems Project Office (LSSPO) Surface Habitat Element Team; and concentrates on developing surface habitat technologies as identified in the FY08 gap analysis. The surface habitat gap assessment will be updated annually as the surface architecture and surface habitat definition continues to mature. These technologies are mapped to the SHS-FIG Strategic Development Roadmap. The Roadmap will bring to light the areas where additional innovative efforts are needed to support the development of habitat concepts and designs and the development of new technologies to support of the LSSPO Habitation Element development plan. Three specific areas of development that address Lunar Architecture Team (LAT)-2 and Constellation Architecture Team (CxAT) Lunar habitat design issues or risks will be focused on by the SHS-FIG. The SHS-FIG will establish four areas of development that will help the projects prepare in their planning for surface habitat systems development. Those development areas are the 1) surface habitat concept definition, 2) inflatable surface habitat development, and 3) autonomous habitat operations, and 4) cross-cutting / systems engineering. In subsequent years, the SHS-FIG will solicit a call for innovations and technologies that will support the development of these four development areas. The other development areas will be assessed yearly and identified on the SHS-FIG s Strategic Development Roadmap. Initial investment projects that are funded by the Constellation Program Office (CxPO), LSSPO, or the Exploration Technology Development Projects (ETDP) will also be included on the Roadmap. For example, in one or two years from now, the autonomous habitat operations and testbed would collaborations with the Integrated Systems Health Management (ISHM) and Automation for Operations ETDP projects, which will give the surface habitat projects an integrated habitat autonomy testbed to test software and systems. The SHS-FIG scope is to provide focused direction for multiple innovations, technologies and subsystems that are needed to support humans at a remote planetary surface habitat during the concept development, design definition, and integration phases of that project. Subsystems include: habitability, lightweight structures, power management, communications, autonomy, deployment, outfitting, life support, wireless connectivity, lighting, thermal and more.

Kennedy, Kriss J.↗
NASA NTRSDate not supplied

Providing Satellite-Assisted Particulate Matter (SAPM) Estimates for the Models, In situ, and Remote sensing of Aerosols (MIRA) Working Group

The Models, In situ, and Remote sensing of Aerosols (MIRA) Working Group is an international forum that promotes collaboration amongst researchers of these three atmospheric aerosol communities. MIRA currently consists of a collection of five interdisciplinary and independently funded Topic groups with focused goals and generally involve requests for additional scientific datasets. Participants of the MIRA Satellite-Assisted Particulate Matter (SAPM) Topic group study particulate matter with diameters smaller than 2.5 microns (PM2.5), because of its substantial role in air pollution and the resulting negative impacts on human health. SAPM seeks to provide intercomparisons of different methods and techniques for obtaining surface PM2.5 proxies using spaceborne passive and active remote sensors, aerosol models, and in situ observations. The ultimate motivation of SAPM is to provide greater PM2.5 coverage than in situ ground stations, which are limited in some areas of the contiguous United States and large regions throughout the globe. In this poster presentation, we provide an overview of the PM2.5 estimation techniques applied by current SAPM team members, as well as the strengths and limitations of each technique. These approaches include spaceborne lidar (Cloud-Aerosol Lidar with Orthogonal Polarization) only, combined spaceborne lidar (Cloud Aerosol Transport System) and a model (Goddard Earth Observing System), and using aerosol optical depth (AOD) from a spaceborne passive remote sensor (Moderate Resolution Imaging Spectroradiometer) to explore city trends in AOD and relate those to city trends in PM2.5. Also in this poster presentation, we highlight results of our SAPM study of India, a country characterized by high levels of PM2.5 concentrations. We show the temporal and spatial variability of PM2.5 over India derived using various approaches and validation with ground-based in situ PM2.5 observations. The SAPM Topic group actively seeks additional collaborators, including those working with in situ aerosol measurements, and is interested in aerosol datasets to improve and/or validate the PM2.5 estimates.

Travis D Toth↗
NASA NTRS2012

Space Environments and Spacecraft Effects Concept: Transitioning Research to Operations and Applications

The National Aeronautics and Space Administration (NASA) is embarking on a course to expand human presence beyond Low Earth Orbit (LEO) while expanding its mission to explore the solar system. Destinations such as Near Earth Asteroids (NEA), Mars and its moons, and the outer planets are but a few of the mission targets. NASA has established numerous organizations specializing in specific space environments disciplines that will serve to enable these missions. To complement these existing discipline organizations, a concept is presented focusing on the development of a space environment and spacecraft effects organization. This includes space climate, space weather, natural and induced space environments, and effects on spacecraft materials and systems. This space environment and spacecraft effects organization would be comprised of Technical Working Groups (TWG) focusing on, for example: a) Charged Particles (CP), b) Space Environmental Effects (SEE), and c) Interplanetary and Extraterrestrial Environments (IEE). These technical working groups will generate products and provide knowledge supporting four functional areas: design environments, environment effects, operational support, and programmatic support. The four functional areas align with phases in the program mission lifecycle and are briefly described below. Design environments are used primarily in the mission concept and design phases of a program. Environment effects focuses on the material, component, sub-system and system-level selection and the testing to verify design and operational performance. Operational support provides products based on real time or near real time space weather observations to mission operators to aid in real time and near-term decision-making. The programmatic support function maintains an interface with the numerous programs within NASA and other federal agencies to ensure that communications are well established and the needs of the programs are being met. The programmatic support function also includes working in coordination with the program in anomaly resolution and generation of lesson learned documentation. The goal of this space environment and spacecraft effects organization is to develop decision-making tools and engineering products to support the mission phases of mission concept through operations by focusing on transitioning research to application. Products generated by this space environments and spacecraft effects organization are suitable for use in anomaly investigations. This paper will describe the organizational structure for this space environments and spacecraft effects organization, and outline the scope of conceptual TWG's and their relationship to the functional areas.

Edwards, D. L.↗
NASA NTRS2025

Measuring Unique Contextual Factors: Group Living Skills

BACKGROUND The Human Factors and Behavioral Performance Exploration Measures (HFBP-EM) suite is a set of standardized measures used to assess behavioral health and performance risks related to future exploration-class space missions. During the HFBP-EM suite development, the importance of assessing unique contextual factors to understand the drivers of team dynamics was identified. Group living skills are a unique workplace skill which applies to those coworkers who live and work together. As mission lengths become longer, the line between work and non-work life may blur. Extreme living conditions such as spaceflight can result in increased stress over time, negatively impact mood and well-being, decrease team cohesion and increase conflict, deteriorate task performance, and potentially reduce mission success [1]. With no breaks in their isolated and confined environment possible, living with a messy, inconsiderate crewmember can add to the stress. Alternatively, crews with good group living skills may support one another, mitigating the negative effects of the extreme environment. There was no direct measure of group living skills. This work sought to fill this measurement gap and collect data related to group living in isolated, confined, extreme (ICE) environments. METHODS Group living skills as an astronaut competency area were developed with the input of experts familiar with ICE environments. Distinct aspects of this competency were reviewed and discussed by a NASA-invited group of spaceflight experts in 2015 to identify individual and team behavioral health and performance measures for operational environments. This work resulted in a 5-item measure focused on group living experiences with each crewmember (or the crew as a whole). A 6th item asks whether an individual would go on another mission with a particular crewmember or crew as a measure of future-oriented group living, or team viability. The measure was deployed in 24 teams living and working together in isolated and confined environments (e.g., International Space Station, space mission simulation analogs). RESULTS & DISCUSSION In this presentation, we will summarize results which indicate the Group Living Skills (GLS) Survey is a reliable, valid, and operationally feasible measure. Reliability was evaluated in several ways. Two-way multilevel mixed models revealed strong repeated measures reliability (ICC2 = .902, Omega between = .954). Reliability of change within teams was strong (Rc = .81). Factor analysis showed a consistent two-factor structure when individuals rated either the whole crew, all individuals, just peers, or a focal roommate. The latter used a sociometric approach to rating the GLS of the roommates. The two factors were tidiness and being considerate of others. We assessed the criterion-related validity of GLS, by examining GLS operationalized as the team-level aggregated GLS Survey scores as a predictor of team viability, team cohesion, and team performance. We used generalized mixed models to account for the repeated measures and longitudinal data. The marginal R2 change was used to determine the extent to which GLS were related to the team outcomes while controlling for mission day and campaign. Results suggested GLS was strongly related to team viability (marginal R2 change = .40), team cohesion (marginal R2 change = 0.28), social cohesion (marginal R2 change = 0.25), and moderately related to task cohesion (marginal R2 change = 0.18). GLS scores had a small relationship with team performance (marginal R2 change = .08). Results support GLS as a measure that can be used to capture group living skills of crews who live and work together in ICE. Because the items were written to be broadly applicable, less extreme environments with teams living and working together for some length of time also benefit from this measure (e.g., college roommates, camps). See Landon et al. (2024) for full results [2]. SUMMARY We report reliability and validity evidence for a new measure that assesses the Group Living Skills for teams that live and work in operational environments such as spaceflight.

J C W Miller↗
DOE OSTI2025

Detector Materials Scoping Study: Research and Development Recommendations

Radiation detection materials have a unique role in many nuclear security missions. The variety of different applications requires the use of different materials whose characteristics are determined by the specific application requirements. While baseline capabilities have been established to use radiation detection in these applications, the potential to greatly advance those capabilities still exists through the development of superior radiation detection materials and/or the development of new materials that enable new technologies to be implemented more effectively. In 2024 the Defense Nuclear Nonproliferation Research and Development (DNN R&D) Near Field Detection Portfolio charged a detector materials scoping study, composed of a group of radiation-detection materials subject matter experts, to produce a community-wide consensus view of the current state of radiation materials research and to set recommendations for expanded investment over a ten-year time frame. This scoping study sought to understand and document the landscape of how radiation detection materials are used, what characteristics drive the selection of various materials, and what developments are needed to drive the state of the art. To respond to this charge, the scoping study created three working groups, each focusing on a different topical area in radiation detection materials research - Semiconductor Materials, Inorganic Scintillators and Organic Scintillators - with the task to identify the current state of the art in materials research and to provide mission-relevant research and development recommendations. Each working group was chaired by two members of the project team with widely recognized expertise in the field. Solicitations were sent out to experts at the DOE national laboratories, industry, academia and federal government agencies to participate in these working groups. The working groups met at regular intervals throughout 2024 and early 2025, each delivering a technical roadmap designed to enable the pursuit of R&D more intensely on high-impact materials challenges and detector solutions that are deemed as the greatest strategic value to DNN R&D and its stakeholders. The roadmap is also intended to help communicate recommended programmatic priorities within DNN R&D and across the nonproliferation and research communities.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Continued investigation of LDEF's structural frame and thermal blankets by the Meteoroid and Debris Special Investigation Group

This report focuses on the data acquired by detailed examination of LDEF intercostals, 68 of which are now in possession of the Meteoroid and Debris Special Investigation Group (M&D SIG) at JSC. In addition, limited data will be presented for several small sections from the A0178 thermal control blankets that were examined/counted prior to being shipped to Principal Investigators (PI's) for scientific study. The data presented here are limited to measurements of crater and penetration-hole diameters and their frequency of occurrence which permits, yet also constrains, more model-dependent, interpretative efforts. Such efforts will focus on the conversion of crater and penetration-hole sizes to projectile diameters (and masses), on absolute particle fluxes, and on the distribution of particle-encounter velocities. These are all complex issues that presently cannot be pursued without making various assumptions which relate, in part, to crater-scaling relationships, and to assumed trajectories of natural and man-made particle populations in LEO that control the initial impact conditions.

See, Thomas H.↗
NASA NTRS1989

Development of satellite remote sensing techniques as an economic tool for forestry industry

A cooperative commercial development project designed to focus on cost-effective and practical applications of satellite remote sensing in forest management is discussed. The project, initiated in September, 1988 is being executed in three phases: (1) development of a forest resource inventory and geographic information system (GIS) updating systems; (2) testing and evaluation of remote-sensing products against forest industry specifications; and (3) integration of remote-sensing services and products in an operational setting. An advisory group represented by eleven major forest-product companies will provide direct involvement of the target market. The advisory group will focus on the following questions: Does the technology work for them? How can it be packaged to provide the needed forest-management information? Can the products and information be provided in a cost-effective manner?

Sader, Steven A.↗
DOE OSTI2023

Tuning Organic Semiconductor Packing and Morphology through Non-equilibrium Solution Processing (Final Report)

Organic semiconductors (OSCs) are a promising candidate to produce low-cost, large area, and flexible electronics. There has previously been successful development of organic field effect transistors (OFETs), photovoltaics (OPV), and bioelectronics using OSCs. Solution processing of these materials allows for the fabrication of large-area devices in the kinetic crystallization regime. The charge transport capabilities have been shown to depend on the morphology and molecular packing of the OSC within thin films. Our hypothesis is that solution processing conditions may significantly impact OSC morphology and as a result the charge transport. Therefore, this work has focused on obtaining a fundamental understanding of the morphology and molecular packing of OSCs for optimal device performance. Through our work, we have gained a better understanding of how these structural conditions were influenced by the solution processing conditions. Our studies have led to a more systematic understanding of the various parameters that impact OSC morphology. Solution processing leads to non-equilibrium films, thus allowing for the formation of diverse morphologies that are inaccessible by other fabrication methods. Previously, our group has focused on tuning the morphology of small-molecular OSCs [53, 55-57]. However, little work had been devoted to polymer OSCs. There was a lack of detailed studies characterizing the solution-state of polymer OSCs in terms of their conformation, degree of entanglement, polymer aggregation, and chain relaxation dynamics. The solution state properties are also likely to be influenced by the rigidity and molecular weight of the polymer OSCs investigated. Thus, we have focused our attention on gaining a better insight of polymer OSC films and solution processing methods. Through this proposal, our approach is to investigate the correlation between solution-state properties and the morphology of the resulting polymer OSC films. We worked three specific aims: investigate the effects of 1) polymer OSC solution-state properties on final film morphology; 2) molecular additives on the solution-state and final film properties; 3) controlled pre-aggregation in the solution-state in the final film morphology. More rigid and planar polymer backbones should promote interchain charge transport and more efficient interchain hopping between polymer chains. Through tailoring the polymer backbone, polymer sidechains, and molecular weight, we expected the altered solution-state properties to affect the final film morphology. In addition, reducing the entanglements and promoting chain alignment will likely prevent charge carrier trapping through conformation disorders. We thus studied different mechanisms, such as molecular additives, to reduce entanglements in solution. Devices fabricated from these solutions were expected to have improved charge transport abilities. In addition to tailoring the solution-state characteristics of the polymer OSCs, we investigated the effect of solution processing methods on the molecular packing and morphology of polymer OSC films. Two main solution processing techniques, e.g., spin-coating and solution shearing, were employed to fabricate OFETs. Spin coating was employed to prepare OSC films, which produce isotropic films. This technique creates several parameters to tune such as spin coating speed, acceleration, and time. Additionally, our research group developed the solution shearing method, which consists of the solution initially sandwiched between two plates. By sliding the top plate, the solution front is exposed and drying begins. This technique allows for the creation of aligned large crystalline domains. Solution shearing consists of different processing parameters which can affect the final morphology, such as shearing speed, substrate temperature and temperature gradient, distance between both plates, and the tilt angle of the top plate. Due to the complexity of the polymer systems investigated, numerous techniques were employed to characterize the polymer OSC solution state and films. All the materials were characterized using the DOE supported synchrotron X-ray scattering facilities at the Stanford Synchrotron Radiation Lightsource (SSRL). Using grazing incidence X-ray scattering (GIXS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) techniques, the crystalline structure and molecular orientations of the thin films were measured. Optical absorption (UV-Vis) spectroscopy was employed to determine the aggregation state in solution and films of the polymer systems. Polarized UV-Vis also allowed for the determination of the relative degree of polymer chain alignment for solution sheared films. Additionally, various other techniques were used to investigate other properties within the film, such as atomic force microscopy (AFM) and solution rheology. Finally, the device performance is quantified through the fabrication and characterization of OFETs, which will highlight the effects of morphology on charge transport.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Firing Room Remote Application Software Development & Swamp Works Laboratory Robot Software Development

The National Aeronautics and Space Administration (NASA) is creating a way to send humans beyond low Earth orbit, and later to Mars. Kennedy Space Center (KSC) is working to make this possible by developing a Spaceport Command and Control System (SCCS) which will allow the launch of Space Launch System (SLS). This paper's focus is on the work performed by the author in her first and second part of the internship as a remote application software developer. During the first part of her internship, the author worked on the SCCS's software application layer by assisting multiple ground subsystems teams including Launch Accessories (LACC) and Environmental Control System (ECS) on the design, development, integration, and testing of remote control software applications. Then, on the second part of the internship, the author worked on the development of robot software at the Swamp Works Laboratory which is a research and technology development group which focuses on inventing new technology to help future In-Situ Resource Utilization (ISRU) missions.

Gazebo (Robot simulator)↗
DOE OSTI2025

Towards an IPv6-only WLCG: More successes in reducing IPv4

The Worldwide Large Hadron Collider Computing Grid (WLCG) community’s deployment of dual-stack IPv6/IPv4 on its worldwide storage infrastructure has been very successful. Dual-stack is not, however, a viable longterm solution; the HEPiX IPv6 Working Group has focused on studying where and why IPv4 is still being used, and how to flip such traffic to IPv6. The agreed end goal is to turn IPv4 off and run IPv6-only over the wide-area network to simplify both operations and security management.This paper reports our work since the CHEP2023 conference. Firstly, we present our campaign to deploy IPv6 on CPU services and Worker Nodes, with a deadline of end of June 2024. Then, the WLCG Data Challenge (DC24) performed in February 2024 was an excellent opportunity to observe the percentage of data transfers carried by IPv6. We observed the predominance of IPv6 in data transfers during DC24 and were able to understand yet more reasons for the use of IPv4 and areas for remedial action.The paper ends with the working group’s plans for moving WLCG to “IPv6- only”. One aspect of this is the possible automated use of IPv6-only clients configured with a customer-side translator, or CLAT, together with a deployment of NAT64 using what is often known as “IPv6-Mostly”, enabling IPv6-only sites to connect to non-WLCG IPv4-only services.

Attebury, Garhan [U. Nebraska, Lincoln]↗
NASA NTRS2002

Second International Conference on Near-Field Optical Analysis: Photodynamic Therapy and Photobiology Effects

The International NASA/DARPA Photobiology Conference held at the Johnson Space Center in Houston/TX demonstrated where low level laser therapy (LLLT), respectively low intensity light activated biostimulation (LILAB) and nanotechnological applications employing photobiomodulation techniques will presumably go in the next ten years. The conference was a continuation of the 1st International Conference on Nearfield Optical Analysis organized by Andrei Sommer (ENSOMA Lab, University of Ulm, Germany) in November 2000 at Castle Reisenburg, Germany, which started with a group of ten scientists from eight different countries. The 1st conference was co-sponsored by the American Chemical Society to evaluate the molecular mechanism of accelerated and normal wound healing processes. The 2nd conference was co-sponsored by DARPA, NASA-JSC and the Medical College of Wisconsin. Despite the short time between events, the 2nd conference hosted 40 international experts form universities, research institutes, agencies and the industry. The materials published here are expected to become milestones forming a novel platform in biomedical photobiology. The multidisciplinary group of researchers focused on LLLT/LILAB-applications under extreme conditions expected to have beneficial effects particularly in space, on submarines, and under severe battlefield conditions. The group also focused on novel technologies with possibilities allowing investigating the interaction of light with biological systems, molecular mechanisms of wound healing, bone regeneration, nerve regeneration, pain modulation, as well as biomineralization and biofilm formulation processes induced by nanobacteria.

Bulgher, Debra L.↗
DOE OSTI2020

Application of Generalized Standard Addition Method and Ultraviolet Spectroscopy to Quantify Electrolytic Depolymerization of Lignin

Industrial lignin waste is an important byproduct of bio-refineries and the paper industry. Depolymerization of this industrial lignin could generate useful aromatic compounds. This group has focused on electrolytic decomposition of biorefinery lignin. To quantify electrolytic decomposition of the lignin in a highly caustic solution, ultraviolet (UV) spectroscopy provides a useful probe. The conversion of the neat lignin to the oxidized products achieved by the electrolytic reactor may be measured by quantifying the amount of unreacted neat lignin that remains in the effluent. Because the properties of electrolytic decomposition products are largely unknown, a useful approach to quantify decomposition of the neat lignin is to use a multivariate calibration method referred to as the generalized standard addition method (GSAM). In this approach, the electrolytic decomposition products represent a background interference and the neat lignin that remains can be quantified. Furthermore, this approach allows the conversion of the neat lignin to be calculated in a solution that is a complex mixture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Raman Digital Twin of Monolayer Janus Transition Metal Dichalcogenides

Monolayer transition metal dichalcogenides (TMDs) are a key class of two-dimensional (2D) materials with broad technological potential. Their Janus counterparts exhibit unique properties due to broken out-of-plane symmetry and further enrich the functionalities of TMDs. However, experimental synthesis and identification of Janus TMDs remain challenging. It is thus highly desirable to have a rapid, simple, and in situ characterization technique to monitor, in real time, the conversion process from the parent to Janus structure. Raman spectroscopy stands out for such a task as it is a powerful, nondestructive, and very commonly used tool to characterize 2D materials both in situ and ex situ. To realize the full potential of Raman spectroscopy on rapid characterization of Janus TMDs, we present a computational “Raman digital twin” library for various monolayer Janus TMDs in both 2H and Td phases. We focus on group-6 TMDs: MoS 2 , WS 2 , MoSe 2 , WSe 2 , MoTe 2 , WTe 2 and their Janus variants: MoSSe, MoSTe, MoSeTe, WSSe, WSTe, and WSeTe. Using first-principles density functional theory (DFT), we calculate their vibrational properties and predict distinct Raman fingerprints. These phonon and Raman signatures reflect each material’s structural symmetry and atomic composition, enabling clear identification via Raman spectroscopy. Our theoretical work supports experimental efforts by providing benchmarks for material identification, structural analysis, and quality control. In conclusion, the computational library expedites the discovery and development of Janus 2D materials, facilitating tighter integration between theoretical predictions and experimental validation.

Chalcogenides↗
DOE OSTI2020

Automated calculation and convergence of defect transport tensors

Defect diffusion is a key process in materials science and catalysis, but as migration mechanisms are often too complex to enumerate a priori, calculation of transport tensors typically have no measure of convergence and require significant end-user intervention. These two bottlenecks prevent high-throughput implementations essential to propagate model-form uncertainty from interatomic interactions to predictive simulations. In order to address these issues, we extend a massively parallel accelerated sampling scheme, autonomously controlled by Bayesian estimators of statewide sampling completeness, to build atomistic kinetic Monte Carlo models on a state-space irreducible under exchange and space group symmetries. Focusing on isolated defects, we derive analytic expressions for drift and diffusion coefficients, providing a convergence metric by calculating the Kullback–Leibler divergence across the ensemble of diffusion processes consistent with the sampling uncertainty. The autonomy and efficacy of the method is demonstrated on surface trimers in tungsten and Hexa-interstitials in magnesium oxide, both of which exhibit complex, correlated migration mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Numerical simulation of parametric resonance in point absorbers using a simplified model

Abstract Parametric resonance is a non‐linear phenomenon in which a system can oscillate at a frequency different from its exciting frequency. Some wave energy converters are prone to this phenomenon, which is usually detrimental to their performance. Here, a computationally efficient way of simulating parametric resonance in point absorbers is presented. The model is based on linear potential theory, so the wave forces are evaluated at the mean position of the body. However, the first‐order variation of the body's centres of gravity and buoyancy is taken into account. This gives essentially the same result as a more rigorous approach of keeping terms in the equation of motion up to second order in the body motions. The only difference from a linear model is the presence of non‐zero off‐diagonal elements in the mass matrix. The model is benchmarked against state‐of‐the‐art non‐linear Froude–Krylov and computational fluid dynamics models for free decay, regular wave, and focused wave group cases. It is shown that the simplified model is able to simulate parametric resonance in pitch to a reasonable accuracy even though no non‐linear wave forces are included. The simulation speed on a standard computer is up to two orders of magnitude faster than real time.

16 TIDAL AND WAVE POWER↗
DOE OSTI2022

Synthesis of La 2–x Sr x CuO 4 films via atomic layer-by-layer molecular beam epitaxy

Atomic layer-by-layer molecular beam epitaxy (ALL-MBE) is a sophisticated technique to synthesize high-temperature superconductor (HTS) materials. ALL-MBE produces single-crystal HTS films with atomically smooth surfaces and interfaces, as well as precise multilayer heterostructures engineered down to a single atomic layer level. This enables the fabrication of tunnel junctions, nanowires, nanorings, and other HTS devices of interest. Our group has focused on ALL-MBE synthesis and materials science of La 2–x Sr x CuO 4 (LSCO), a representative HTS cuprate. In the past two decades, we have synthesized over three thousand LSCO thin films and characterized them by a range of analytical techniques. Here, we present in full detail a systematic process for the synthesis and engineering of atomically perfect LSCO films. The procedure includes the preparation of substrates, calibration of the elemental sources, the recipe for ALL growth of LSCO films without any secondary-phase precipitates, post-growth annealing of the films, and ex situ film characterization. This report should aid replication and dissemination of this technique of synthesizing single-crystal LSCO films for basic research as well as for HTS electronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Hilbert space multireference coupled cluster tailored by matrix product states

In the past decade, the quantum chemical version of the density matrix renormalization group method has established itself as the method of choice for strongly correlated molecular systems. However, despite its favorable scaling, in practice, it is not suitable for computations of dynamic correlation. Several approaches to include that in post-DMRG methods exist; in our group, we focused on the tailored coupled cluster (TCC) approach. This method works well in many situations; however, in exactly degenerate cases (with two or more determinants of equal weight), it exhibits a bias toward the reference determinant representing the Fermi vacuum. Although sometimes it is possible to use a compensation scheme to avoid this bias for energy differences, it is certainly a drawback. In order to overcome this bias of the TCC method, we have developed a Hilbert-space multireference version of tailored CC, which can treat several determinants on an equal footing. We have implemented and compared the performance of three Hilbert-space multireference coupled cluster (MRCC) variants—the state universal one and the Brillouin–Wigner and Mukherjee’s state specific ones. We have assessed these approaches on the cyclobutadiene and tetramethyleneethane molecules, which are both diradicals with exactly degenerate determinants at a certain geometry. We have also investigated the sensitivity of the results on the orbital rotation of the highest occupied and lowest unoccupied molecular orbital (HOMO–LUMO) pair, as it is well known that Hilbert-space MRCC methods are not invariant to such transformations.

Chemistry↗
DOE OSTI2022

DNA Sequence-Based Identification of Fusarium : A Work in Progress

Accurate species-level identification of an etiological agent is crucial for disease diagnosis and management because knowing the agent’s identity connects it with what is known about its host range, geographic distribution, and toxin production potential. This is particularly true in publishing peer-reviewed disease reports, where imprecise and/or incorrect identifications weaken the public knowledge base. This can be a daunting task for phytopathologists and other applied biologists that need to identify Fusarium in particular, because published and ongoing multilocus molecular systematic studies have highlighted several confounding issues. Paramount among these are: (i) this agriculturally and clinically important genus is currently estimated to comprise more than 400 phylogenetically distinct species (i.e., phylospecies), with more than 80% of these discovered within the past 25 years; (ii) approximately one-third of the phylospecies have not been formally described; (iii) morphology alone is inadequate to distinguish most of these species from one another; and (iv) the current rapid discovery of novel fusaria from pathogen surveys and accompanying impact on the taxonomic landscape is expected to continue well into the foreseeable future. To address the critical need for accurate pathogen identification, our research groups are focused on populating two web-accessible databases (FUSARIUM-ID v.3.0 and the nonredundant National Center for Biotechnology Information nucleotide collection that includes GenBank) with portions of three phylogenetically informative genes (i.e., TEF1, RPB1, and RPB2) that resolve at or near the species level in every Fusarium species. The objectives of this Special Report, and its companion in this issue ( Torres-Cruz et al. 2022 ), are to provide a progress report on our efforts to populate these databases and to outline a set of best practices for DNA sequence-based identification of fusaria.

Plant Sciences↗