Results for “Materials simulation” — Page 76

NASA NTRS2010

Modeling Initial Stage of Ablation Material Pyrolysis: Graphitic Precursor Formation and Interfacial Effects

Reactive molecular dynamics simulations are used to study initial stage of pyrolysis of ablation materials and their composites with carbon nanotubes and carbon fibers. The products formed during pyrolysis are characterized and water is found as the primary product in all cases. The water formation mechanisms are analyzed and the value of the activation energy for water formation is estimated. A detailed study on graphitic precursor formation reveals the presence of two temperature zones. In the lower temperature zone (less than 2000 K) polymerization occurs resulting in formation of large, stable graphitic precursors, and in the high temperature zone (greater than 2000 K) polymer scission results in formation of short polymer chains/molecules. Simulations performed in the high temperature zone on the phenolic resin composites (with carbon nanotubes and carbon fibers) shows that the presence of interfaces had no substantial effect on the chain scission rate or the activation energy value for water formation.

Desai, Tapan G.↗

NASA NTRS2000

Steady-State Vacuum Ultraviolet Exposure Facility With Automated Lamp Calibration and Sample Positioning Fabricated

The Next Generation Space Telescope (NGST) will be placed in an orbit that will subject it to constant solar radiation during its planned 10-year mission. A sunshield will be necessary to passively cool the telescope, protecting it from the Sun s energy and assuring proper operating temperatures for the telescope s instruments. This sunshield will be composed of metalized polymer multilayer insulation with an outer polymer membrane (12 to 25 mm in thickness) that will be metalized on the back to assure maximum reflectance of sunlight. The sunshield must maintain mechanical integrity and optical properties for the full 10 years. This durability requirement is most challenging for the outermost, constantly solar-facing polymer membrane of the sunshield. One of the potential threats to the membrane material s durability is from vacuum ultraviolet (VUV) radiation in wavelengths below 200 nm. Such radiation can be absorbed in the bulk of these thin polymer membrane materials and degrade the polymer s optical and mechanical properties. So that a suitable membrane material can be selected that demonstrates durability to solar VUV radiation, ground-based testing of candidate materials must be conducted to simulate the total 10- year VUV exposure expected during the Next Generation Space Telescope mission. The Steady State Vacuum Ultraviolet exposure facility was designed and fabricated at the NASA Glenn Research Center at Lewis Field to provide unattended 24-hr exposure of candidate materials to VUV radiation of 3 to 5 times the Sun s intensity in the wavelength range of 115 to 200 nm. The facility s chamber, which maintains a pressure of approximately 5 10(exp -6) torr, is divided into three individual exposure cells, each with a separate VUV source and sample-positioning mechanism. The three test cells are separated by a water-cooled copper shield plate assembly to minimize thermal effects from adjacent test cells. Part of the interior sample positioning mechanism of one test cell is shown in the illustration. Of primary concern in VUV exposure is the maintenance of constant measured radiation intensity so that the sample s total exposure can be determined in equivalent Sun hours. This is complicated by the fact that a VUV lamp s intensity degrades over time, necessitating a decrease in the distance between the test samples and the lamp. The facility overcomes this challenge by periodically measuring the lamp s intensity with a cesium-iodide phototube and adjusting the sample distance as required to maintain constant exposure intensity. Sample positioning and periodic phototube location under the lamp are both achieved by a single lead-screw assembly. The lamps can be isolated from the main vacuum chamber for cleaning or replacement so that samples are not exposed to the atmosphere during a test.

Sechkar, Edward A.↗

DOE OSTI2025

Sensor Placement Optimization Study for the Built Environment: Operational Use Cases

Systems of fixed-position radiation sensors can provide information that assists emergency responders following nuclear and radiological incidents. State, local, tribal, and territorial (SLTT) government agencies that implement systems of fixed-position sensors are faced with numerous decisions regarding sensor selection, quantity, and placement. To develop guidance on implementation of radiation detection systems, we simulated the release of radioactive material in an urban environment using a combination of three models: the Weather Research Forecasting (WRF), Quick Urban and Industrial Complex (QUIC), and Monte Carlo N-Particle (MCNP) models. We then evaluated the performance of several hypothetical sensor systems. The small number of simulations we conducted are not sufficient to generate definitive design guidance for radiation sensor systems, but we did identify trends that would be of interest to emergency planners. For a scenario that releases 1000 curies of Cs-137, radiation detectors were needed at 500-meter intervals to have a high likelihood of event detection and to estimate source location and plume detection. We also noted that optimal detector altitude varied with distance to the source. We recommend additional research in this area be conducted to support developing sensor placement guidelines that expand on a range of locations, isotopes, activity levels, and different weather conditions. Original simulation strategies included a range of environments, additional radioisotopes (Am241 and AmBe), and a larger selection of sensor types. These types of expansions would support SLTT guidance on sensor system recommendations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Description of FY25 Theory and Simulation Performance Target: Development of an integrated modeling framework for fusion reactor design and assessment

The urgency to deliver fusion power is growing now more than ever, with increasing pressure for both public programs and private companies to meet milestones timelines and overcome significant remaining technical challenges to ensure growth of a nascent fusion industry in time to meet rapidly growing clean energy demands. With incredible advancements in computation and years of investment in fusion model development and validation, integrated modeling is poised to fill a key role in accelerating the timeline to a fusion pilot plant (FPP). Future fusion pilot plants will operate in regimes far beyond current experience, and device design will rely on physics-based prediction and extrapolation. Many concepts will also rely on simulation to assess safety (shielding, tritium management, materials activation and lifetimes), economics and scalability before the decision to build. Importantly, integrated simulation can be used to reveal and solve the complexities of system integration that may otherwise not be apparent in physical components or models developed in isolation. New experimental test facilities that produce relevant conditions to validate and resolve key technical challenges for various subsystems (materials, blankets, fuel cycle, etc.) have been repeatedly called for by the fusion community but are not yet realized. Integrated modeling has an important role in identifying realistic load conditions (thermal, electromagnetic, plasma, neutron and photon loads, etc.) and defining the components and experiments for these test facilities in order to ensure meaningful validation that sufficiently reduces modeling uncertainties and technical risk for the full integrated reactor. The Fusion REactor Design and Assessment (FREDA) SciDAC project is building a component-based integrated modeling framework & data structure to enable self-consistent, multi-fidelity, iterative optimization workflows for the fusion reactor design process. FREDA aims to shorten the time to viable designs by providing a set of flexible workflows to support the various stages of the design process using an integrated model hierarchy, ranging from the simple analytic descriptions to the highest fidelity, theory-based plasma and engineering modeling developed by the fusion and fission communities. These tools are expected to be needed for timely support of FPP design in the milestone program and in the FIRE collaboratives. The plasma simulation backbone of FREDA is IPS-FASTRAN with newly developed coupled Core-Edge Pedestal-SOL (CESOL) workflows, which is being extended to the far-SOL region up to the plasma facing components. FREDA incorporates the FERMI engineering modeling suite and will enable self-consistent evaluation of the thermal shields, limiters, blanket, magnets, and other surrounding structures with predictions of temperatures, erosion, dpa, activation, tritium generation and transport, creep, corrosion, material degradation, etc. Parametric generation of 3D CAD enables rapid iteration of component geometry in response to plasma and loading specifications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

PtCoO 2 for Scaled Interconnects

Copper (Cu) interconnects are an increasingly important bottleneck in integrated circuits due to energy consumption and latency caused by the notable increase in Cu resistivity as dimensions decrease, primarily due to electron scattering at surfaces. Herein, the potential of a directional conductor, PtCoO 2 , which has a low bulk resistivity and a distinctive anisotropic structure that mitigates electron surface scattering is showcased. Thin films of PtCoO 2 of various thicknesses are synthesized by molecular beam epitaxy (MBE) coupled with a postdeposition annealing process and the superior quality of PtCoO 2 films is demonstrated by multiple characterization techniques. The thickness‐dependent resistivity curve illustrates that PtCoO 2 significantly outperforms effective Cu (Cu with TaN barriers) and Ru in resistivity below 20.0 nm with a more than 6x reduction compared to effective Cu below 6.0 nm, having a value of only 6.32 μΩ cm at 3.3 nm. It is determined that grain boundary scattering can still be improved for even lower resistivities in this material system through a combination of experiments and theoretical simulations. PtCoO 2 is therefore a highly promising alternative material for future interconnect technologies promising lower resistivities, better stability, and significant improvements in energy efficiency and latency for advanced integrated circuits.

Li, Yansong [Department of Electrical Engineering ↗

NASA NTRS2019

Operational Availability - Extended Mission Operations

Presentation to support a Summit/TIM with various Stakeholders (Ground and Flight) to perform a GAP analysis associated with ground and spacecraft maintenance, maintainability, and availability activities in order to identify missing Agency planning and guidance materials.

Simulation↗

NASA NTRS2019

External Impact Effects on Operational Availability ESMO Experience

Presentation to support a Summit/TIM with various Stakeholders (Ground and Flight) to perform a GAP analysis associated with ground and spacecraft maintenance, maintainability, and availability activities in order to identify missing Agency planning and guidance materials.

Simulation↗

DOE OSTI2026

Roadrunner

SAND2026-17073O Roadrunner software provides a comprehensive platform for simulating the mechanical behavior of crystalline materials under various loading conditions, allowing users to investigate the effects of dislocation slip hardening and damage evolution. Developed as a fork of the Multiphysics Object Oriented Simulation Environment (MOOSE) software from Idaho National Laboratory, Roadrunner is optimized for high-performance computing and can simulate large-scale problems, enabling researchers to explore complex scenarios. Its applications include material design and optimization in aerospace and automotive industries, investigation of failure mechanisms in structural materials, and development of predictive models for crystalline materials under various loading conditions. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Lim, Hojun [Sandia National Lab. (SNL-CA), Livermo↗

NASA NTRS2012

Flexible Ablators Char Depths LHMEL Test Results

Char and pyrolysis zone depths give physical evidence of peak temperature reached in depth: The pyrolyzing material acts as a temperature indicator within its characteristic thermal decomposition range. A matrix of novel flexible ablators were laser tested in one component of material screening for NASA Entry, Descent and Landing research for future Mars missions. LHMEL tests were run both on virgin materials, and on previously charred materials for a dual pulse simulation of the heating due to aerocapture followed by atmospheric entry. The test models were machined to expose the cross-sections. Char measurements were made at three locations near the center of the exposed area. Data are presented showing the char depths developed in these flexible materials, grouped by reinforcing fiber and pyrolyzing material type.

White, Susan↗

DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called â€¢ BCC_opt â€¢ FCC_opt â€¢ HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string â€œA_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters â€œA_B_Câ€, three files are provided: â€¢ A_B_C_opt.xyz: The optimized geometries in xyz format â€¢ A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. â€¢ A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. â€¢ A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗

NASA NTRS2024

Mechanical Testing of Soils from the South Range of the Utah Test and Training Range: Derivation of Soil Properties to Support the Earth Entry System Landing for Mars Sample Return

This report summarizes results from laboratory tests conducted by Applied Research Associates, Inc. (ARA) on soil samples collected from multiple sites within the South Range of the U.S. Air Force Utah Test and Training Range (UTTR). The goal of the laboratory tests was to establish soil constitutive properties and develop computational soil models enabling NASA to simulate impact landings of the Earth Entry System (EES) for the Mars Sample Return (MSR) mission. Test methods and results are presented describing the strength, compressibility, and stiffness of soils in the UTTR South Range including methods to incorporate the measured properties into Ansys LS-DYNAÒ constitutive material models for EES landing simulations.

Soil↗

DOE OSTI2021

Validation of Computational Fluid Dynamics Simulations for Biological Performance Assessment in Hydropower units (Final Report)

The biological performance assessment (BioPA) toolset developed by Pacific Northwest National Laboratory (PNNL) estimates the relative biological performance of fish passage at a hydroelectric power turbine unit. The tool is based on the use of computational fluid dynamics (CFD) and fish biological response relationships. The recent release, BioPA-v3, is based on directly computed trajectory and collision of material Lagrangian particles using CFD simulation codes rather than the prior version that relies on Tecplot to compute streamtrace trajectories. Before modifying the toolset, a series of validation tests were performed at the various steps of modification in the toolset. Validation is a critical step of any numerical investigation that reflects the accuracy and reliability of the predicted results. It raises the confidence level of the user to use the modified version of the BioPA toolset. Several test cases were simulated and compared, where available, to observed data. The trajectory and collision of the small spherical and cylindrical particles in a water flume were compared to in-house experiments. The CFD predicted collision rate and flow field compared well with experimental observation for vane array and large cylinder as target bodies. Next, the CFD-predicted flow field and hydraulic performance of a laboratory-scale model of a Francis turbine was also successfully validated. Note that the trajectory of the particles is significantly affected by the flow field in such extreme conditions. In addition to the particle trajectories and flow field, the collision detection method employed in the CFD simulations was also successfully validated. The CFD predicted impact velocity, collision time, velocity, and trajectory of a sphere excellently matched with analytical value for a bouncing ball in the elastic collision. A similar approach was also tested and successfully validated for a collision of sphere with a 45° inclined plane. After successfully validating different cases, the BioPA toolset was modified to use direct output of the CFD prediction and the new version can be used in evaluating biological performance at hydroelectric turbines.

13 HYDRO ENERGY↗

DOE OSTI2022

Liquid lithium as divertor material to mitigate severe damage of nearby components during plasma transients

The successful operation of thermonuclear fusion reactors such as ITER, DEMO, and future commercial plants is mainly determined by the optimum choice of materials for various components. The objective of this work is to accurately and comprehensively simulate the entire device in 3D to predict pros and cons of various materials, e.g., liquid lithium in comparison to tungsten and carbon to predict future ITER-like and DEMO divertor performances. We used our comprehensive HEIGHTS simulation package to investigate ITER-like components response during transient events in exact 3D geometry. Starting from the lost hot core plasma particles through SOL, deposition on the divertor surface, and the generation of secondary plasma of divertor materials. Our simulations predicted significant reduction in the heat loading and damage to the divertor nearby and internal components in the case when lithium is used on the divertor plates. While if tungsten or carbon are used on the divertor plate, significant melting areas and vaporization spots can occur (less for carbon) on the reflector, dome, and stainless steel tubes, and even parts of the first walls can melt due to the high radiation power of the secondary divertor plasma. Lithium photon radiation deposition into the divertor and nearby surfaces was decreased by two orders of magnitude compared to tungsten and by one order of magnitude compared to carbon. This analysis showed that using liquid lithium for ITER-like surfaces and future DEMO can lead to significant enhancement in components lifetime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Optimization of the Reax force field for the lithium–oxygen system using a high fidelity charge model

Studies using molecular dynamics (MD) have long struggled to simulate the failure modes of materials, predicting unrealistically high ductility and failing to capture brittle fracture. The primary cause of this shortcoming is an inadequate description of bond breaking. While reactive force fields such as ReaxFF show improvements compared to traditional force fields, the charge models used yield unphysical partial charges, especially during dissociation of ionic bonds. This flaw may be remedied by using the atom-condensed Kohn–Sham density functional theory (DFT) approximated to a second order (ACKS2) charge model for determining partial charges. In this work, we present a new ACKS2-enabled Reax force field for fracture simulations of lithium oxide systems, which was obtained by training against an extensive set of DFT, multireference configuration interaction (MRCI), and MRCI+Q reference data using genetic optimization techniques. This new force field significantly improves the bond breaking behavior, but still cannot fully capture the brittle fracture in MD simulations, suggesting more research is needed to improve simulation of brittle fracture.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Marshall Space Flight Center: Lunar Regolith Terrain (LRT)

Introduction: NASA is moving toward a new age of exploration and resource utilization of the lunar surface. Challenges related to exploration, resource utilization, and construction at the Lunar South Pole will require advanced technology and well-designed mission concepts and operations. NASA Marshall Space Flight Center (MSFC) has added new capabilities to support surface mobility and construction activities to meet industry, academia, and NASA research and development goals for lunar applications. The Lunar Regolith Terrain (LRT) field is a new, large-area, lunar regolith simulant planetary analog testing ground for users interested in surface mobility and lunar construction activities. The LRT complements NASA MSFC’s other lunar environment testing facilities such as the Lunar Surface Simulator (V20 dirty vacuum chamber), the Lunar Environment Testing System (LETS), among many others. Lunar Regolith Terrain (LTR) Description: The Lunar Regolith Terrain field is an outdoor planetary analog environment facility located on base at MSFC. The lunar regolith simulant is JSC-1A feedstock material (volcanic cinder sand sourced from Meriam Crater, Flagstaff, AZ). The field contains more than 500 tons of lunar regolith simulant confined within a 125 ft x 125 ft (38 m x 38 m) area. The field is placed ~ 50% over paved parking lot and ~ 50% over a natural ground. Currently, the depth of regolith ranges between ~ 5 in - ~ 4 ft (~ 13cm – 1.2m) but can be modified to suit user needs. The lunar regolith simulant that makes up the field has representative geotechnical, geochemical, and optical properties of lunar mare basalt. An area within the LRT of lunar highlands terrain simulant is planned. Additional Features of the LRT: The LRT was designed to allow rapid modification of the terrain’s topography obstacles in the field. The terrain can be reshaped to suit specific testing requirements that may require flat expanses, steep hills, or heavily cratered and rocky landscapes. Large rocky obstacles in Fig. 1 are artificial landscape boulders (faux-rocks) that can be easily placed by users or removed entirely. Areas of the field also contain buried fiducials, large sheets, bar stock, and pipes of various composition and dimensions to allow for possible ground penetrating radar and shallow seismic studies. Rapid modification capabilities will also allow for burial of additional user-specific materials to enable in-situ resource utilization detection (e.g., burial of hydrogen sources for neutron detection or other materials). The field is also equipped with on-site office space with an air-conditioned and heated trailer with 120/240V power and lighting. The site has Wi-Fi and Cellular signal coverage. Direct radio frequency communication with the Huntsville Operations Support Center (HOSC) is in development. Additional on-site workspace and secure equipment storage is available in adjacent buildings. Accessibility to the field is straightforward with on-site parking and access for delivery of instruments, payloads, and additional equipment. Community Availability: The LRTF provides an accessible planetary analog surface environment for surface mobility testing, autonomous roving operations, developing advanced navigation techniques and operations development. Interested parties can contact the abstract authors for additional details, tours, and scheduling.

Lunar Regolith↗

NASA NTRSDate not supplied

Marshall Space Flight Center: Lunar Regolith Terrain (LRT)

Introduction: NASA is moving toward a new age of exploration and resource utilization of the lunar surface. Challenges related to exploration, resource utilization, and construction at the Lunar South Pole will require advanced technology and well-designed mission concepts and operations. NASA Marshall Space Flight Center (MSFC) has added new capabilities to support surface mobility and construction activities to meet industry, academia, and NASA research and development goals for lunar applications. The Lunar Regolith Terrain (LRT) field is a new, large-area, lunar regolith simulant planetary analog testing ground for users interested in surface mobility and lunar construction activities. The LRT complements NASA MSFC’s other lunar environment testing facilities such as the Lunar Surface Simulator (V20 dirty vacuum chamber), the Lunar Environment Testing System (LETS), among many others. Lunar Regolith Terrain (LTR) Description: The Lunar Regolith Terrain field is an outdoor planetary analog environment facility located on base at MSFC. The lunar regolith simulant is JSC-1A feedstock material (volcanic cinder sand sourced from Meriam Crater, Flagstaff, AZ). The field contains more than 500 tons of lunar regolith simulant confined within a 125 ft x 125 ft (38 m x 38 m) area. The field is placed ~ 50% over paved parking lot and ~ 50% over a natural ground. Currently, the depth of regolith ranges between ~ 5 in - ~ 4 ft (~ 13cm – 1.2m) but can be modified to suit user needs. The lunar regolith simulant that makes up the field has representative geotechnical, geochemical, and optical properties of lunar mare basalt. An area within the LRT of lunar highlands terrain simulant is planned. Additional Features of the LRT: The LRT was designed to allow rapid modification of the terrain’s topography obstacles in the field. The terrain can be reshaped to suit specific testing requirements that may require flat expanses, steep hills, or heavily cratered and rocky landscapes. Large rocky obstacles in Fig. 1 are artificial landscape boulders (faux-rocks) that can be easily placed by users or removed entirely. Areas of the field also contain buried fiducials, large sheets, bar stock, and pipes of various composition and dimensions to allow for possible ground penetrating radar and shallow seismic studies. Rapid modification capabilities will also allow for burial of additional user-specific materials to enable in-situ resource utilization detection (e.g., burial of hydrogen sources for neutron detection or other materials). The field is also equipped with on-site office space with an air-conditioned and heated trailer with 120/240V power and lighting. The site has Wi-Fi and Cellular signal coverage. Direct radio frequency communication with the Huntsville Operations Support Center (HOSC) is in development. Additional on-site workspace and secure equipment storage is available in adjacent buildings. Accessibility to the field is straightforward with on-site parking and access for delivery of instruments, payloads, and additional equipment. Community Availability: The LRTF provides an accessible planetary analog surface environment for surface mobility testing, autonomous roving operations, developing advanced navigation techniques and operations development. Interested parties can contact the abstract authors for additional details, tours, and scheduling.

Lunar Regolith↗

NASA NTRSDate not supplied

The Lunar Regolith Terrain (LRT) Field: A New Lunar Surface Planetary Analog Facility at NASA Marshall Space Flight Center (MSFC)

Introduction: NASA is moving toward a new age of exploration and resource utilization of the lunar surface. Challenges related to exploration, resource utilization, and construction at the Lunar South Pole will require advanced technology and well-designed mission concepts and operations. NASA Marshall Space Flight Center (MSFC) has added new capabilities to support surface mobility and construction activities to meet industry, academia, and NASA research and development goals for lunar applications. The Lunar Regolith Terrain (LRT) field is a new, large-area, lunar regolith simulant planetary analog testing ground for users interested in surface mobility and lunar construction activities. The LRT complements NASA MSFC’s other lunar environment testing facilities such as the Lunar Surface Simulator (V20 dirty vacuum chamber), the Lunar Environment Testing System (LETS), among many others. Lunar Regolith Terrain (LTR) Description: The Lunar Regolith Terrain field is an outdoor planetary analog environment facility located on base at MSFC. The lunar regolith simulant is JSC-1A feedstock material (volcanic cinder sand sourced from Meriam Crater, Flagstaff, AZ). The field contains more than 500 tons of lunar regolith simulant confined within a 125 ft x 125 ft (38 m x 38 m) area. The field is placed ~ 50% over paved parking lot and ~ 50% over a natural ground. Currently, the depth of regolith ranges between ~ 5 in - ~ 4 ft (~ 13cm – 1.2m) but can be modified to suit user needs. The lunar regolith simulant that makes up the field has representative geotechnical, geochemical, and optical properties of lunar mare basalt. An area within the LRT of lunar highlands terrain simulant is planned. Additional Features of the LRT: The LRT was designed to allow rapid modification of the terrain’s topography obstacles in the field. The terrain can be reshaped to suit specific testing requirements that may require flat expanses, steep hills, or heavily cratered and rocky landscapes. Large rocky obstacles in Fig. 1 are artificial landscape boulders (faux-rocks) that can be easily placed by users or removed entirely. Areas of the field also contain buried fiducials, large sheets, bar stock, and pipes of various composition and dimensions to allow for possible ground penetrating radar and shallow seismic studies. Rapid modification capabilities will also allow for burial of additional user-specific materials to enable in-situ resource utilization detection (e.g., burial of hydrogen sources for neutron detection or other materials). The field is also equipped with on-site office space with an air-conditioned and heated trailer with 120/240V power and lighting. The site has Wi-Fi and Cellular signal coverage. Direct radio frequency communication with the Huntsville Operations Support Center (HOSC) is in development. Additional on-site workspace and secure equipment storage is available in adjacent buildings. Accessibility to the field is straightforward with on-site parking and access for delivery of instruments, payloads, and additional equipment. Community Availability: The LRTF provides an accessible planetary analog surface environment for surface mobility testing, autonomous roving operations, developing advanced navigation techniques and operations development. Interested parties can contact the abstract authors for additional details, tours, and scheduling.

Lunar Regolith↗

DOE OSTI2026

ChemGraph as an agentic framework for computational chemistry workflows

Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these calculations. We present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen-2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables GPT-4o to reach perfect accuracy and smaller LLMs to match or exceed single-agent GPT-4o's performance in these benchmarks.

Computational chemistry↗