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DOE OSTI2024

Rethinking materials simulations: Blending direct numerical simulations with neural operators

Abstract Materials simulations based on direct numerical solvers are accurate but computationally expensive for predicting materials evolution across length- and time-scales, due to the complexity of the underlying evolution equations, the nature of multiscale spatiotemporal interactions, and the need to reach long-time integration. We develop a method that blends direct numerical solvers with neural operators to accelerate such simulations. This methodology is based on the integration of a community numerical solver with a U-Net neural operator, enhanced by a temporal-conditioning mechanism to enable accurate extrapolation and efficient time-to-solution predictions of the dynamics. We demonstrate the effectiveness of this hybrid framework on simulations of microstructure evolution via the phase-field method. Such simulations exhibit high spatial gradients and the co-evolution of different material phases with simultaneous slow and fast materials dynamics. We establish accurate extrapolation of the coupled solver with large speed-up compared to DNS depending on the hybrid strategy utilized. This methodology is generalizable to a broad range of materials simulations, from solid mechanics to fluid dynamics, geophysics, climate, and more.

36 MATERIALS SCIENCE↗

NASA NTRS2005

Simulant Materials of Lunar Dust: Requirements and feasibility

As NASA turns its exploration ambitions towards the Moon once again, the research and development of new technologies for lunar operations face the challenge of meeting the milestones of a fast-pace schedule, reminiscent of the 1960 s Apollo program. While the lunar samples returned by the Apollo and Luna missions have revealed much about the Moon, these priceless materials exist in too scarce quantities to be used for technology development and testing. The need for mineral materials chosen to simulate the characteristics of lunar regoliths is a pressing issue that must be addressed today through the collaboration of scientists, engineers and program managers. While the larger size fraction of the lunar regolith has been reproduced in several simulants in the past, little attention has been paid to the fines fraction, commonly refered to as lunar dust. As reported by McKay, this fraction of the lunar regolith below 20 microns can represent upto 30% by mass of the total regolith mass. The issue of reproducing the properties of these fines for research and technology development purposes was addressed by the recently held Workshop on Lunar Regolith Simulant Materials at Marshall Space Flight Center. Preliminary conclusions from the workshop and con- side-rations concerning the feasibility of producing such materials will be presented here.

Sibille, L.↗

NASA NTRS2005

The Status of Simulant Materials of Lunar Regolith: Requirements, Feasibility, and Recommendations

Introduction: As NASA turns its exploration ambitions towards the Moon once again, the research and development of new technologies for lunar operations face the challenge of meeting the milestones of a fast-pace schedule, reminiscent of the 1960 s Apollo program. While the lunar samples returned by the Apollo and Luna missions have revealed much about the Moon, these priceless materials exist in too scarce quantities to be used for technology development and testing. The need for mineral materials chosen to simulate the characteristics of lunar regoliths is a pressing issue that is being addressed today through the collaboration of scientists, engineers and NASA program managers. While the larger size fraction of the lunar regolith has been reproduced in several simulants in the past, little attention has been paid to the fines fraction, commonly refered to as lunar dust. As reported by McKay and Carrier, this fraction of the lunar regolith below 20 microns can represent up to 30% by mass of the total regolith. The issue of reproducing the properties of lunar regolith for research and technology development purposes was addressed by the recently held Workshop on Lunar Regolith Simulant Materials at Marshall Space Flight Center. Preliminary conclusions from the workshop and considerations concerning the feasibility of producing such materials will be presented here.

Sibille, Laurent↗

NASA NTRS2005

Toward a Suite of Standard Lunar Regolith Simulants for NASA's Lunar Missions: Recommendations of the 2005 Workshop of Lunar Regolith Simulant Materials

As NASA turns its exploration ambitions towards the Moon once again, the research and development of new technologies for lunar operations face the challenge of meeting the milestones of a fast-pace schedule, reminiscent of the 1960's Apollo program. While the lunar samples returned by the Apollo and Luna missions have revealed much about the Moon, these priceless materials exist in too scarce quantities to be used for technology development and testing. The need for mineral materials chosen to simulate the characteristics of lunar regoliths is a pressing issue that is being addressed today through the collaboration of scientists, engineers and NASA program managers. The issue of reproducing the properties of lunar regolith for research and technology development purposes was addressed by the recently held Workshop on Lunar Regolith Simulant Materials at Marshall Space Flight Center. The conclusions from the workshop and considerations concerning the feasibility (both technical and programmatic) of producing such materials will be presented here.

Schlagheck, R. A.↗

NASA NTRS1989

An investigation of some mechanical and thermal properties of lunar simulant materials heated at 2.45 GHz

Lunar simulant material was fabricated to simulate Apollo 11, Apollo 15, and Apollo 16 soils. The approximate compositions which these soils simulate are given. Samples of each soil simulate were fabricated into right circular cylinders, placed into a microwave reaction cavity, and heated using 2.45 GHz radiation to a particular processing temperature at which it was held for a prescribed length of time. Examples are given of two microwave heating programs for these simulant samples. Upon completion of thermal processing, each sample had its top and bottom surfaces polished. A technique was employed which looks at hardness data to determine the fracture toughness of a material and then relates this to thermal shock resistance. Some advantages of this technique are its low cost for analysis and thermal shock resistance as a function of initial sample orientation in the microwave field can be determined. Samples were prepared for testing and results are expected. At the same time, other samples are currently being investigated using scanning electron microscopy to determine their microstructures.

Meek, T. T.↗

NASA NTRS2006

Requirements and Techniques for Developing and Measuring Simulant Materials

The 1989 workshop report entitled Workshop on Production and Uses of Simulated Lunar Materials and the Lunar Regolith Simulant Materials: Recommendations for Standardization, Production, and Usage, NASA Technical Publication identify and reinforced a need for a set of standards and requirements for the production and usage of the lunar simulant materials. As NASA need prepares to return to the moon, a set of requirements have been developed for simulant materials and methods to produce and measure those simulants have been defined. Addressed in the requirements document are: 1) a method for evaluating the quality of any simulant of a regolith, 2) the minimum Characteristics for simulants of lunar regolith, and 3) a method to produce lunar regolith simulants needed for NASA's exploration mission. A method to evaluate new and current simulants has also been rigorously defined through the mathematics of Figures of Merit (FoM), a concept new to simulant development. A single FoM is conceptually an algorithm defining a single characteristic of a simulant and provides a clear comparison of that characteristic for both the simulant and a reference material. Included as an intrinsic part of the algorithm is a minimum acceptable performance for the characteristic of interest. The algorithms for the FoM for Standard Lunar Regolith Simulants are also explicitly keyed to a recommended method to make lunar simulants.

Rickman, Doug↗

NASA NTRS2006

Lunar Regolith Simulant Materials: Recommendations for Standardization, Production, and Usage

Experience gained during the Apollo program demonstrated the need for extensive testing of surface systems in relevant environments, including regolith materials similar to those encountered on the lunar surface. As NASA embarks on a return to the Moon, it is clear that the current lunar sample inventory is not only insufficient to support lunar surface technology and system development, but its scientific value is too great to be consumed by destructive studies. Every effort must be made to utilize standard simulant materials, which will allow developers to reduce the cost, development, and operational risks to surface systems. The Lunar Regolith Simulant Materials Workshop held in Huntsville, AL, on January 24 26, 2005, identified the need for widely accepted standard reference lunar simulant materials to perform research and development of technologies required for lunar operations. The workshop also established a need for a common, traceable, and repeatable process regarding the standardization, characterization, and distribution of lunar simulants. This document presents recommendations for the standardization, production and usage of lunar regolith simulant materials.

Sibille, L.↗

NASA NTRS2007

Quantitative Technique for Comparing Simulant Materials through Figures of Merit

The 1989 workshop report entitled Workshop on Production and Uses of Simulated Lunar Materials and the Lunar Regolith Simulant Materials: Recommendations for Standardization, Production, and Usage, NASA Technical Publication both identified and reinforced a need for a set of standards and requirements for the production and usage of the Lunar simulant materials. As NASA prepares to return to the Moon, and set out to Mars, a set of early requirements have been developed for simulant materials and the initial methods to produce and measure those simulants have been defined. Addressed in the requirements document are: 1) a method for evaluating the quality of any simulant of a regolith, 2) the minimum characteristics for simulants of Lunar regolith, and 3) a method to produce simulants needed for NASA's Exploration mission. As an extension of the requirements document a method to evaluate new and current simulants has been rigorously defined through the mathematics of Figures of Merit (FoM). Requirements and techniques have been developed that allow the simulant provider to compare their product to a standard reference material through Figures of Merit. Standard reference material may be physical material such as the Apollo core samples or material properties predicted for any landing site. The simulant provider is not restricted to providing a single "high fidelity" simulant, which may be costly to produce. The provider can now develop "lower fidelity" simulants for engineering applications such as drilling and mobility applications.

Rickman, Doug↗

NASA NTRS2005

The Status of Lunar Simulants: Conclusions and Recommendations from the 2005 Lunar Regolith Simulant Materials Workshop

No coordinated program currently exists in the U.S.A to define reference materials to be used as analogs of lunar materials. While such efforts have existed at different times in the past (Apollo Landing Module and Lunar Rover programs and NASA's Space Initiative in the early 1990's), the need for mineral materials chosen to simulate the characteristics of lunar regoliths is a pressing issue that must be addressed today through the collaboration of scientists, engineers and program managers. The 2005 Lunar Regolith Materials Workshop was held at Marshall Space Flight Center in Huntsville, AL on January 24-26,2005 to launch a focused effort of defining the requirements of lunar >simulant materials and make specific recommendations to NASA Headquarters for their production. Nearly 100 scientists and engineers worked during 3 days to accomplish these goals. Their conclusions and recommendations will be presented.

Sibille, L.↗

NASA NTRS2006

Development of Standardized Lunar Regolith Simulant Materials

Lunar exploration requires studies using standardized testing procedures. Previous lunar simulants focused on physical aspects of the lunar regolith. Renewed lunar exploration requires standardized lunar regolith simulant (SLRS) materials that simulate the physical, chemical, and mineralogical properties of the regolith [l]. A root simulant models an end-member, and a derivative is formed by addition of material [2]. The 2005 Workshop recommended a low-Ti mare basalt and a high-Ca highland anorthosite set of roots. Derivatives involve addition of ilmenite and glassy agglutinates [3]. An ideal SLRS material is homogeneous. Geochemical standards are finely-ground to reduce chemical variability, but lunar simulants have a grain size variation and mineralogy that must match the lunar regolith. The simulant homogeneity is monitored using major, minor, and trace element data of progressively smaller samples compared to bulk material. Both chemical and geotechnical properties depend on the contrast from grain to grain. The variability of simulant material is an inherent property that must be taken into account. Simulant production requires monitoring of adherence to simulant requirements and homogeneity during production. Quality control establishes a traceability to a master set of reference standards.

Carpenter, P.↗

NASA NTRS2006

Development of Standardized Lunar Regolith Simulant Materials

Lunar exploration requires scientific and engineering studies using standardized testing procedures that ultimately support flight certification of technologies and hardware. It is necessary to anticipate the range of source materials and environmental constraints that are expected on the Moon and Mars, and to evaluate in-situ resource utilization (ISRU) coupled with testing and development. We describe here the development of standardized lunar regolith simulant (SLRS) materials that are traceable inter-laboratory standards for testing and technology development. These SLRS materials must simulate the lunar regolith in terms of physical, chemical, and mineralogical properties. A summary of these issues is contained in the 2005 Workshop on Lunar Regolith Simulant Materials [l]. Lunar mare basalt simulants MLS-1 and JSC-1 were developed in the late 1980s. MLS-1 approximates an Apollo 11 high-Ti basalt, and was produced by milling of a holocrystalline, coarse-grained intrusive gabbro (Fig. 1). JSC-1 approximates an Apollo 14 basalt with a relatively low-Ti content, and was obtained from a glassy volcanic ash (Fig. 2). Supplies of MLS-1 and JSC-1 have been exhausted and these materials are no longer available. No highland anorthosite simulant was previously developed. Upcoming lunar polar missions thus require the identification, assessment, and development of both mare and highland simulants. A lunar regolith simulant is manufactured from terrestrial components for the purpose of simulating the physical and chemical properties of the lunar regolith. Significant challenges exist in the identification of appropriate terrestrial source materials. Lunar materials formed under comparatively reducing conditions in the absence of water, and were modified by meteorite impact events. Terrestrial materials formed under more oxidizing conditions with significantly greater access to water, and were modified by a wide range of weathering processes. The composition space of lunar materials can be modeled by mixing programs utilizing a low-Ti basalt, ilmenite, KREEP component, high-Ca anorthosite, and meteoritic components. This approach has been used for genetic studies of lunar samples via chemical and modal analysis. A reduced composition space may be appropriate for simulant development, but it is necessary to determine the controlling properties that affect the physical, chemical and mineralogical components of the simulant.

Carpenter, P.↗

NASA NTRS2006

Development of Standardized Lunar Regolith Simulant Materials

Carpenter, P.↗

NASA NTRS1990

Investigation of mechanical and thermal properties of microwave-sintered lunar simulant materials using 2.45 GHz radiation

The mechanical and thermal properties of lunar simulant material were investigated. An alternative method of examining thermal shock in microwave-sintered lunar samples was researched. A computer code was developed that models how the fracture toughness of a thermally shocked lunar simulant sample is related to the sample hardness as measured by a micro-hardness indentor apparatus. This technique enables much data to be gathered from a few samples. Several samples were sintered at different temperatures and for different times at the temperatures. The melting and recrystallization characteristics of a well-studied binary system were also investigated to see if the thermodynamic barrier for the nucleation of a crystalline phase may be affected by the presence of a microwave field. The system chosen was the albite (sodium alumino silicate) anorthite system (calcium alumino silicate). The results of these investigations are presented.

Meek, T. T.↗

NASA NTRS2005

Characterization Strategies and Requirements for Lunar Regolith Simulant Materials

Lunar samples returned from the Apollo missions represent a wide range of geological materials and processes, and have been studied in considerable detail using a wide range of characterization techniques. In contrast, lunar regolith simulant materials lag far behind in source material matching, and generally have been utilized as engineering test materials with secondary emphasis on extensive supporting chemical and mineralogical analysis. Presented here is a brief roadmap of analytical characterization approaches coupled with a breakdown of lunar simulant requirements developed in the past and anticipated in support of upcoming NASA missions.

Carpenter, Paul K.↗

NASA NTRS2006

Characterization of Standardized Lunar Regolith Simulant Materials

Lunar exploration requires scientific and engineering studies using standardized testing procedures that ultimately support flight certification of technologies and hardware. This motivates the development of traceable, standardized lunar regolith simulant (SLRS) materials. For details, refer to the 2005 Workshop on Lunar Regolith Simulant Materials.

Carpenter, P.↗

NASA NTRS2013

Sources and Transportation of Bulk, Low-Cost Lunar Simulant Materials

Marshall Space Flight Center (MSFC) has built the Lunar Surface Testbed using 200 tons of volcanic cinder and ash from the same source used for the simulant series JSC-1. This Technical Memorandum examines the alternatives examined for transportation and source. The cost of low-cost lunar simulant is driven by the cost of transportation, which is controlled by distance and, to a lesser extent, quantity. Metabasalts in the eastern United States were evaluated due to their proximity to MSFC. Volcanic cinder deposits in New Mexico, Colorado, and Arizona were recognized as preferred sources. In addition to having fewer green, secondary minerals, they contain vesicular glass, both of which are desirable. Transportation costs were more than 90% of the total procurement costs for the simulant material.

Rickman, D. L.↗

NASA NTRS2005

DEVELOPMENT OF STANDARDIZED LUNAR REGOLITH SIMULANT MATERIALS

Lunar exploration activities require scientific and engineering studies that use standardized testing procedures and ultimately support flight certification of hardware and the development of technologies for their use on the lunar surface. It is necessary to anticipate the full range of source materials and environmental constraints that are expected on the Moon and Mars, and to evaluate in-situ resource utilization (ISRU) coupled with testing and development. Historical use of lunar simulants has focused on physical aspects of the lunar regolith for landing and transportation activities. Lunar mare simulants MLS-1 and JSC-1 have been developed, but supplies have been exhausted. Renewed emphasis on exploration and ISRU activities requires development of standardized simulant reference materials that are traceable interlaboratory standards for testing and simulate the lunar regolith in terms of physical, chemical, and mineralogical properties. This new generation of lunar regolith simulants must therefore support both technological development and testing methods. These issues were extensively discussed at the 2005 Lunar Regolith Simulant Materials Workshop.

Carpenter, P.↗

DOE OSTI2025

Rethinking Materials Simulations Through Neural Operators

Invited talk at Machine Learning in Chemical and Materials Sciences 2025 [MLCM-25]

Dingreville, Remi Philippe Michel [Sandia National↗