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All sources NASA NTRS DOE OSTI

DOE OSTI2025

A review of thermo-hydro-mechanical modeling of coupled processes in fractured rock: From continuum to discontinuum perspective

Coupled thermo-hydro-mechanical (THM) processes in fractured rock are playing a crucial role in geoscience and geoengineering applications. Diverse and conceptually distinct approaches have emerged over the past decades in both continuum and discontinuum perspectives leading to significant progress in their comprehending and modeling. This review paper offers an integrated perspective on existing modeling methodologies providing guidance for model selection based on the initial and boundary conditions. By comparing various models, one can better assess the uncertainties in predictions, particularly those related to the conceptual models. The review explores how these methodologies have significantly enhanced the fundamental understanding of how fractures respond to fluid injection and production, and improved predictive capabilities pertaining to coupled processes within fractured systems. It emphasizes the importance of utilizing advanced computational technologies and thoroughly considering fundamental theories and principles established through past experimental evidence and practical experience. The selection and calibration of model parameters should be based on typical ranges and applied to the specific conditions of applications. The challenges arising from inherent heterogeneity and uncertainties, nonlinear THM coupled processes, scale dependence, and computational limitations in representing field scale fractures are discussed. Realizing potential advances on computational capacity calls for methodical conceptualization, mathematical modeling, selection of numerical solution strategies, implementation, and calibration to foster simulation outcomes that intricately reflect the nuanced complexities of geological phenomena. Future research efforts should focus on innovative approaches to tackle the hurdles and advance the state-of-the-art in this critical field of study.

Coupling scheme↗

DOE OSTI2021

A-SST Initial Specification

The U.S. Army Research Office (ARO), in partnership with IARPA, are investigating innovative, efficient, and scalable computer architectures that are capable of executing next-generation large scale data-analytic applications. These applications are increasingly sparse, unstructured, non-local, and heterogeneous. Under the Advanced Graphic Intelligence Logical computing Environment (AGILE) program, Performer teams will be asked to design computer architectures to meet the future needs of the DoD and the Intelligence Community (IC). This design effort will require flexible, scalable, and detailed simulation to assess the performance, efficiency, and validity of their designs. To support AGILE, Sandia National Labs will be providing the AGILE-enhanced Structural Simulation Toolkit (A-SST). This toolkit is a computer architecture simulation framework designed to support fast, parallel, and multi-scale simulation of novel architectures. This document describes the A-SST framework, some of its library of simulation models, and how it may be used by AGILE Performers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Quantum Computing Strategy 2026

Quantum computing (QC) is a rapidly maturing technology with the potential for revolutionary impacts on stockpile stewardship science and national security. Recent developments in fault-tolerant architectures have compressed vendor roadmaps, and predictions of a production-ready quantum computer by the mid-2030s are becoming increasingly credible. This strategy provides a roadmap for integrating QC into the Advanced Simulation and Computing (ASC) program by investing in four strategic focus areas: 1. Develop Capabilities in Mission-Relevant Quantum Applications: ASC will prioritize developing quantum-ready applications in mission areas that have shown significant promise for quantum advantage, including simulations of materials in extreme environments, nuclear dynamics, solving linear and nonlinear partial differential equations, and uncertainty quantification. These applications directly support stockpile stewardship science and modernization objectives. 2. Conduct R&D in Algorithms, Software, and Hardware: Sustained research into quantum algorithms, robust software tools, and quantum hardware is essential. ASC will develop efficient quantum algorithms; invest in quantum compilers, debuggers, and performance tools; and explore specialized quantum hardware tailored to NNSA’s unique requirements. 3. Engage with Vendors and Partners: Early and active collaboration with commercial quantum hardware vendors and academic partners is critical. Through testbeds, co-design agreements, and quantum demonstration facilities, ASC will influence hardware design, gain early access to emerging technologies, and ensure that quantum platforms evolve to meet mission needs. 4. Build Knowledge, Experience, and Workforce: Expanding and upskilling the quantum-trained workforce is essential to long-term success. This includes hiring, internal training, university outreach, and postdoctoral support to ensure ASC maintains the expertise required to operate, program, and integrate quantum systems as they become available. While quantum computing will never replace classical computing, it has the potential to solve certain problems with speed and accuracy that would be unachievable using any conceivable classical high-performance computing (HPC) system. By investing strategically in QC, ASC will help propel the emergent QC industry, maintain U.S. technological leadership, ensure mission readiness, and position itself to rapidly adopt quantum technologies as they mature.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Enabling Parallel Performance and Portability of Solid Mechanics Simulations Across CPU and GPU Architectures

Efficiently simulating solid mechanics is vital across various engineering applications. As constitutive models grow more complex and simulations scale up in size, harnessing the capabilities of modern computer architectures has become essential for achieving timely results. This paper presents advancements in running parallel simulations of solid mechanics on multi-core CPUs and GPUs using a single-code implementation. This portability is made possible by the C++ matrix and array (MATAR) library, which interfaces with the C++ Kokkos library, enabling the selection of fine-grained parallelism backends (e.g., CUDA, HIP, OpenMP, pthreads, etc.) at compile time. MATAR simplifies the transition from Fortran to C++ and Kokkos, making it easier to modernize legacy solid mechanics codes. We applied this approach to modernize a suite of constitutive models and to demonstrate substantial performance improvements across different computer architectures. This paper includes comparative performance studies using multi-core CPUs along with AMD and NVIDIA GPUs. Results are presented using a hypoelastic–plastic model, a crystal plasticity model, and the viscoplastic self-consistent generalized material model (VPSC-GMM). The results underscore the potential of using the MATAR library and modern computer architectures to accelerate solid mechanics simulations.

Morgan, Nathaniel (ORCID:0000000276118449)↗

NASA NTRS1984

Product definition data interface

The development and application of advanced Computer Aided Design/Computer Aided Manufacturing (CAD/CAM) technology in aerospace industry is discussed. New CAD/CAM capabilities provide the engineer and production worker with tools to produce better products and significantly improve productivity. This technology is expanding in all phases of engineering and manufacturing with large potential for improvements in productivity. The integration of CAD and CAM systematically to insure maximum utility throughout the U.S. Aerospace Industry, its large community of supporting suppliers, and the Department of Defense aircraft overhaul and repair facilities is outlined. The need for a framework for exchange of digital product definition data, which serves the function of the conventional engineering drawing is emphasized.

Birchfield, B.↗

NASA NTRS1991

Analytical combustion/emissions research related to the NASA high-speed research program

Increasing the pressure and temperature of the engines of new generation supersonic airliners increases the emissions of nitrogen oxides to a level that would have an adverse impact on the Earth's protective ozone layer. In the process of implementing low emissions combustor technologies, NASA Lewis Research Center has pursued a combustion analysis program to guide combustor design processes, to identify potential concepts of greatest promise, and to optimize them at low cost, with short turn-around time. The approach is to upgrade and apply advanced computer programs for gas turbine applications. Efforts have been made to improve the code capabilities of modeling the physics. Test cases and experiments are used for code validation. To provide insight into the combustion process and combustor design, two-dimensional and three-dimensional codes such as KIVA-II and LeRC 3D have been used. These codes are operational and calculations have been performed to guide low emissions combustion experiments.

Nguyen, H. Lee↗

NASA NTRS1993

Computer-aided light sheet flow visualization

A computer-aided flow visualization process has been developed to analyze video images acquired from rotating and translating light sheet visualization systems. The computer process integrates a mathematical model for image reconstruction, advanced computer graphics concepts, and digital image processing to provide a quantitative and visual analysis capability. The image reconstruction model, based on photogrammetry, uses knowledge of the camera and light sheet locations and orientations to project two-dimensional light sheet video images into three-dimensional space. A sophisticated computer visualization package, commonly used to analyze computational fluid dynamics (CFD) data sets, was chosen to interactively display the reconstructed light sheet images, along with the numerical surface geometry for the model or aircraft under study. A description is provided of the photogrammetric reconstruction technique, and the image processing and computer graphics techniques and equipment. Results of the computer aided process applied to both a wind tunnel translating light sheet experiment and an in-flight rotating light sheet experiment are presented. The capability to compare reconstructed experimental light sheet images and CFD solutions in the same graphics environment is also demonstrated.

Stacy, Kathryn↗

NASA NTRS1992

HSR combustion analytical research

Increasing the pressure and temperature of the engines of a new generation of supersonic airliners increases the emissions of nitrogen oxides (NO(x)) to a level that would have an adverse impact on the Earth's protective ozone layer. In the process of evolving and implementing low emissions combustor technologies, NASA LeRC has pursued a combustion analysis code program to guide combustor design processes, to identify potential concepts of the greatest promise, and to optimize them at low cost, with short turnaround time. The computational analyses are evaluated at actual engine operating conditions. The approach is to upgrade and apply advanced computer programs for gas turbine applications. Efforts were made in further improving the code capabilities for modeling the physics and the numerical methods of solution. Then test cases and measurements from experiments are used for code validation.

Nguyen, H. Lee↗

NASA NTRS1998

BioSIGHT: Interactive Visualization Modules for Science Education

Redefining science education to harness emerging integrated media technologies with innovative pedagogical goals represents a unique challenge. The Integrated Media Systems Center (IMSC) is the only engineering research center in the area of multimedia and creative technologies sponsored by the National Science Foundation. The research program at IMSC is focused on developing advanced technologies that address human-computer interfaces, database management, and high-speed network capabilities. The BioSIGHT project at is a demonstration technology project in the area of education that seeks to address how such emerging multimedia technologies can make an impact on science education. The scope of this project will help solidify NASA's commitment for the development of innovative educational resources that promotes science literacy for our students and the general population as well. These issues must be addressed as NASA marches toward the goal of enabling human space exploration that requires an understanding of life sciences in space. The IMSC BioSIGHT lab was established with the purpose of developing a novel methodology that will map a high school biology curriculum into a series of interactive visualization modules that can be easily incorporated into a space biology curriculum. Fundamental concepts in general biology must be mastered in order to allow a better understanding and application for space biology. Interactive visualization is a powerful component that can capture the students' imagination, facilitate their assimilation of complex ideas, and help them develop integrated views of biology. These modules will augment the role of the teacher and will establish the value of student-centered interactivity, both in an individual setting as well as in a collaborative learning environment. Students will be able to interact with the content material, explore new challenges, and perform virtual laboratory simulations. The BioSIGHT effort is truly cross-disciplinary in nature and requires expertise from many areas including Biology, Computer Science Electrical Engineering, Education, and the Cognitive Sciences. The BioSIGHT team includes a scientific illustrator, educational software designer, computer programmers as well as IMSC graduate and undergraduate students.

Wong, Wee Ling↗

NASA NTRS1993

Computer-Aided Light Sheet Flow Visualization

Stacy, Kathryn↗

NASA NTRS2005

Integrated System-Level Optimization for Concurrent Engineering With Parametric Subsystem Modeling

The introduction of concurrent design practices to the aerospace industry has greatly increased the productivity of engineers and teams during design sessions as demonstrated by JPL's Team X. Simultaneously, advances in computing power have given rise to a host of potent numerical optimization methods capable of solving complex multidisciplinary optimization problems containing hundreds of variables, constraints, and governing equations. Unfortunately, such methods are tedious to set up and require significant amounts of time and processor power to execute, thus making them unsuitable for rapid concurrent engineering use. This paper proposes a framework for Integration of System-Level Optimization with Concurrent Engineering (ISLOCE). It uses parametric neural-network approximations of the subsystem models. These approximations are then linked to a system-level optimizer that is capable of reaching a solution quickly due to the reduced complexity of the approximations. The integration structure is described in detail and applied to the multiobjective design of a simplified Space Shuttle external fuel tank model. Further, a comparison is made between the new framework and traditional concurrent engineering (without system optimization) through an experimental trial with two groups of engineers. Each method is evaluated in terms of optimizer accuracy, time to solution, and ease of use. The results suggest that system-level optimization, running as a background process during integrated concurrent engineering sessions, is potentially advantageous as long as it is judiciously implemented.

Schuman, Todd↗

NASA NTRS2003

Alloy Design Workbench-Surface Modeling Package Developed

NASA Glenn Research Center's Computational Materials Group has integrated a graphical user interface with in-house-developed surface modeling capabilities, with the goal of using computationally efficient atomistic simulations to aid the development of advanced aerospace materials, through the modeling of alloy surfaces, surface alloys, and segregation. The software is also ideal for modeling nanomaterials, since surface and interfacial effects can dominate material behavior and properties at this level. Through the combination of an accurate atomistic surface modeling methodology and an efficient computational engine, it is now possible to directly model these types of surface phenomenon and metallic nanostructures without a supercomputer. Fulfilling a High Operating Temperature Propulsion Components (HOTPC) project level-I milestone, a graphical user interface was created for a suite of quantum approximate atomistic materials modeling Fortran programs developed at Glenn. The resulting "Alloy Design Workbench-Surface Modeling Package" (ADW-SMP) is the combination of proven quantum approximate Bozzolo-Ferrante-Smith (BFS) algorithms (refs. 1 and 2) with a productivity-enhancing graphical front end. Written in the portable, platform independent Java programming language, the graphical user interface calls on extensively tested Fortran programs running in the background for the detailed computational tasks. Designed to run on desktop computers, the package has been deployed on PC, Mac, and SGI computer systems. The graphical user interface integrates two modes of computational materials exploration. One mode uses Monte Carlo simulations to determine lowest energy equilibrium configurations. The second approach is an interactive "what if" comparison of atomic configuration energies, designed to provide real-time insight into the underlying drivers of alloying processes.

Abel, Phillip B.↗

DOE OSTI2024

The Release of the Simplified Radionuclide Transport (SRT) Code (V.2.1)

Reactor licensing centers on the protection of the public and environment from the inadvertent release of radioactive material. Therefore, mechanistic source term analysis, or the realistic evaluation of radionuclide transport from the source to the environment for specific transient scenarios, is vital to reactor licensing efforts. Developed to resolve a gap in mechanistic source term modeling capabilities for sodium fast reactors (SFRs), the Simplified Radionuclide Transport (SRT) code created by Argonne National Laboratory (Argonne) is now utilized by advanced reactor vendors, universities, and research institutions to support a multitude of design, licensing, and research efforts. Recently, SRT version 2.1 was released, which includes improvements to code models and verification and validation (V&V) suite to support the SRT user community. The following work provides an overview of the improvements made as part of the release of SRT version 2.1. This effort is supported by the U.S. Department of Energy Office of Nuclear Energy (DOE:NE) Advanced Reactor Technologies (ART) Fast Reactor Program (FRP), as part of the program’s support of national laboratory design and safety analysis computer codes utilized by the fast reactor industry. The expansion of SRT code capabilities and improvements to code V&V associated with version 2.1 are in response to user requests and lessons learned from recent source term analyses performed by Argonne and advanced reactor vendors. They also align with the evolving role of SRT, from research and development tool to software utilized for reactor licensing calculations. The report is structured in alignment with the code improvements, as outlined in Figure 1-1. Section 2 provides background information on SRT, including its history, capabilities, and utilization. Section 3 details new code capabilities as part of version 2.1, while Section 4 focuses on the expansion of the code’s V&V suite. Lastly, Section 5 provides a summary and discussion of next steps.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2001

Unstructured Mesh Methods for the Simulation of Hypersonic Flows

This report describes the research work undertaken at the Massachusetts Institute of Technology. The aim of this research is to identify effective algorithms and methodologies for the efficient and routine solution of hypersonic viscous flows about re-entry vehicles. For over ten years we have received support from NASA to develop unstructured mesh methods for Computational Fluid Dynamics. As a result of this effort a methodology based on the use, of unstructured adapted meshes of tetrahedra and finite volume flow solvers has been developed. A number of gridding algorithms flow solvers, and adaptive strategies have been proposed. The most successful algorithms developed from the basis of the unstructured mesh system FELISA. The FELISA system has been extensively for the analysis of transonic and hypersonic flows about complete vehicle configurations. The system is highly automatic and allows for the routine aerodynamic analysis of complex configurations starting from CAD data. The code has been parallelized and utilizes efficient solution algorithms. For hypersonic flows, a version of the, code which incorporates real gas effects, has been produced. One of the latest developments before the start of this grant was to extend the system to include viscous effects. This required the development of viscous generators, capable of generating the anisotropic grids required to represent boundary layers, and viscous flow solvers. In figures I and 2, we show some sample hypersonic viscous computations using the developed viscous generators and solvers. Although these initial results were encouraging, it became apparent that in order to develop a fully functional capability for viscous flows, several advances in gridding, solution accuracy, robustness and efficiency were required. As part of this research we have developed: 1) automatic meshing techniques and the corresponding computer codes have been delivered to NASA and implemented into the GridEx system, 2) a finite element algorithm for the solution of the viscous compressible flow equations which can solve flows all the way down to the incompressible limit and that can use higher order (quadratic) approximations leading to highly accurate answers, and 3) and iterative algebraic multigrid solution techniques.

Peraire, Jaime↗

DOE OSTI2026

Cooperative Education

Los Alamos National Laboratory (LANL) is a multidisciplinary national laboratory that conducts research and development in national security, engineering, materials science, computational modeling, and advanced manufacturing. The laboratory develops innovative technologies to address complex scientific and engineering challenges. This project focuses on the development and evaluation of high-performance absorbing structures through computational design, simulation, and engineering analysis. Absorbing structures are used in applications where damage mitigation, structural protection, and material efficiency are critical performance requirements. The increasing demand for lightweight, high-strength, and highly efficient structural systems has created a need for improved design methodologies capable of maximizing absorption while minimizing weight and material usage. The project utilizes advanced engineering software, including 3D CAD software and FEA, to generate and optimize structural concepts. Computational simulations are performed to evaluate structural behavior under loading conditions, while mathematical analyses are conducted using Python-based tools as well as established analytical equations from material and structural mechanics. The project benefits LANL by supporting the development of advanced design methodologies and improving the understanding of material and structural performance. During the internship term, a significant portion of the design development, simulation, and data analysis activities will be completed. Success of the project depends on collaboration among engineering mentors and technical staff members. Work will be conducted at Los Alamos National Laboratory using laboratory computing resources and engineering software.

42 ENGINEERING↗

DOE OSTI2022

SIERRA Multimechanics Module: Aria User Manual - Version 5.8

Aria is a Galerkin finite element based program for solving coupled-physics problems described by systems of PDEs and is capable of solving nonlinear, implicit, transient and direct-to-steady state problems in two and three dimensions on parallel architectures. The suite of physics currently supported by Aria includes thermal energy transport, species transport, and electrostatics as well as generalized scalar, vector and tensor transport equations. Additionally, Aria includes support for manufacturing process flows via the incompressible Navier-Stokes equations specialized to a low Reynolds number (Re < 1) regime. Enhanced modeling support of manufacturing processing is made possible through use of either arbitrary Lagrangian-Eulerian (ALE) and level set based free and moving boundary tracking in conjunction with quasi-static nonlinear elastic solid mechanics for mesh control. Coupled physics problems are solved in several ways including fully-coupled Newton’s method with analytic or numerical sensitivities, fully-coupled Newton-Krylov methods and a loosely-coupled nonlinear iteration about subsets of the system that are solved using combinations of the aforementioned methods. Error estimation, uniform and dynamic ℎ-adaptivity and dynamic load balancing are some of Aria’s more advanced capabilities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

SIERRA Multimechanics Module: Aria Thermal Theory Manual - Version 5.8

Aria is a Galerkin finite element based program for solving coupled-physics problems described by systems of PDEs and is capable of solving nonlinear, implicit, transient and direct-to-steady state problems in two and three dimensions on parallel architectures. The suite of physics currently supported by Aria includes thermal energy transport, species transport, and electrostatics as well as generalized scalar, vector and tensor transport equations. Additionally, Aria includes support for manufacturing process ows via the incompressible Navier-Stokes equations specialized to a low Reynolds number (Re < 1) regime. Enhanced modeling support of manufacturing processing is made possible through use of either arbitrary Lagrangian-Eulerian (ALE) and level set based free and moving boundary tracking in conjunction with quasi-static nonlinear elastic solid mechanics for mesh control. Coupled physics problems are solved in several ways including fully-coupled Newton’s method with analytic or numerical sensitivities, fully-coupled Newton-Krylov methods and a loosely-coupled nonlinear iteration about subsets of the system that are solved using combinations of the aforementioned methods. Error estimation, uniform and dynamic ℎ-adaptivity and dynamic load balancing are some of Aria’s more advanced capabilities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

SIERRA Multimechanics Module: Aria Thermal Theory Manual (V.4.56)

Aria is a Galerkin finite element based program for solving coupled-physics problems described by systems of PDEs and is capable of solving nonlinear, implicit, transient and direct-to-steady state problems in two and three dimensions on parallel architectures. The suite of physics currently supported by Aria includes thermal energy transport, species transport, and electrostatics as well as generalized scalar, vector and tensor transport equations. Additionally, Aria includes support for manufacturing process flows via the incompressible Navier-Stokes equations specialized to a low Reynolds number ( Re < 1) regime. Enhanced modeling support of manufacturing processing is made possible through use of either arbitrary Lagrangian-Eulerian (ALE) and level set based free and moving boundary tracking in conjunction with quasi-static nonlinear elastic solid mechanics for mesh control. Coupled physics problems are solved in several ways including fully-coupled Newton’s method with analytic or numerical sensitivities, fully-coupled Newton-Krylov methods and a loosely-coupled nonlinear iteration about subsets of the system that are solved using combinations of the aforementioned methods. Error estimation, uniform and dynamic h -adaptivity and dynamic load balancing are some of Aria’s more advanced capabilities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗