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

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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Fast methods for multisite charge transfer processes. I. Constrained, state averaged CASSCF(1,n) and CASSCF(2n − 1,n) simulations

We design a dynamically weighted state-averaged constrained complete active space self-consistent field (DW-SA-cCASSCF) algorithm to treat electrons or holes moving between n molecular fragments (where n can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider configurations that are mutually single excitations of each other, and we apply a generalized set of constraints to tailor the method for studying charge transfer problems. The constrained optimization problem is efficiently solved using a DIIS-SQP algorithm, thus maintaining computational efficiency. We demonstrate the method for a finite Su–Schrieffer–Heeger chain, successfully reproducing the expected exponential decay of diabatic couplings with distance. When combined with a gradient, the current extension immediately enables efficient nonadiabatic dynamics simulations of complex multi-state charge transfer processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

A Process for Comparing Dynamics of Distributed Space Systems Simulations

The paper describes a process that was developed for comparing the primary orbital dynamics behavior between space systems distributed simulations. This process is used to characterize and understand the fundamental fidelities and compatibilities of the modeling of orbital dynamics between spacecraft simulations. This is required for high-latency distributed simulations such as NASA s Integrated Mission Simulation and must be understood when reporting results from simulation executions. This paper presents 10 principal comparison tests along with their rationale and examples of the results. The Integrated Mission Simulation (IMSim) (formerly know as the Distributed Space Exploration Simulation (DSES)) is a NASA research and development project focusing on the technologies and processes that are related to the collaborative simulation of complex space systems involved in the exploration of our solar system. Currently, the NASA centers that are actively participating in the IMSim project are the Ames Research Center, the Jet Propulsion Laboratory (JPL), the Johnson Space Center (JSC), the Kennedy Space Center, the Langley Research Center and the Marshall Space Flight Center. In concept, each center participating in IMSim has its own set of simulation models and environment(s). These simulation tools are used to build the various simulation products that are used for scientific investigation, engineering analysis, system design, training, planning, operations and more. Working individually, these production simulations provide important data to various NASA projects.

Cures, Edwin Z.↗
DOE OSTI2024

Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials

The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, such as ab initio wave-function (WF) theory, deliver the desired accuracy, but have impractical scaling for modeling biosystems with thousands of atoms. Combining molecular fragmentation with MP2 perturbation theory, this study presents an innovative approach that enables biomolecular-scale ab initio molecular dynamics (AIMD) simulations at WF theory level. Leveraging the resolution-of-the-identity approximation for Hartree-Fock and MP2 gradients, our approach eliminates computationally intensive four-center integrals and their gradients, while achieving near-peak performance on modern GPU architectures. The introduction of asynchronous time steps minimizes time step latency, overlapping computational phases and effectively mitigating load imbalances. Utilizing up to 9,400 nodes of Frontier and achieving 59% (1006.7 PFLOP/s) of its double-precision floating-point peak, our method enables us to break the million-electron and 1EFLOP/s barriers for AIMD simulations with quantum accuracy.

Kurzak, Jakub↗
DOE OSTI2025

High-Resolution Model Intercomparison Project phase 2 (HighResMIP2) towards CMIP7

Abstract. Robust projections and predictions of climate variability and change, particularly at regional scales, rely on the driving processes being represented with fidelity in model simulations. Consequently, the role of enhanced horizontal resolution in improved process representation in all components of the climate system continues to be of great interest. Recent simulations suggest the possibility of significant changes in both large-scale aspects of the ocean and atmospheric circulations and in the regional responses to climate change, as well as improvements in representations of small-scale processes and extremes, when resolution is enhanced. The first phase of the High-Resolution Model Intercomparison Project (HighResMIP1) was successful at producing a baseline multi-model assessment of global simulations with model grid spacings of 25–50 km in the atmosphere and 10–25 km in the ocean, a significant increase when compared to models with standard resolutions on the order of 1° that are typically used as part of the Coupled Model Intercomparison Project (CMIP) experiments. In addition to over 250 peer-reviewed manuscripts using the published HighResMIP1 datasets, the results were widely cited in the Intergovernmental Panel on Climate Change report and were the basis of a variety of derived datasets, including tracked cyclones (both tropical and extratropical), river discharge, storm surge, and impact studies. There were also suggestions from the few ocean eddy-rich coupled simulations that aspects of climate variability and change might be significantly influenced by improved process representation in such models. The compromises that HighResMIP1 made should now be revisited, given the recent major advances in modelling and computing resources. Aspects that will be reconsidered include experimental design and simulation length, complexity, and resolution. In addition, larger ensemble sizes and a wider range of future scenarios would enhance the applicability of HighResMIP. Therefore, we propose the High-Resolution Model Intercomparison Project phase 2 (HighResMIP2) to improve and extend the previous work, to address new science questions, and to further advance our understanding of the role of horizontal resolution (and hence process representation) in state-of-the-art climate simulations. With further increases in high-performance computing resources and modelling advances, along with the ability to take full advantage of these computational resources, an enhanced investigation of the drivers and consequences of variability and change in both large- and synoptic-scale weather and climate is now possible. With the arrival of global cloud-resolving models (currently run for relatively short timescales), there is also an opportunity to improve links between such models and more traditional CMIP models, with HighResMIP providing a bridge to link understanding between these domains. HighResMIP also aims to link to other CMIP projects and international efforts such as the World Climate Research Program lighthouse activities and various digital twin initiatives. It also has the potential to be used as training and validation data for the fast-evolving machine learning climate models.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2016

A Biaxial-Bending Test to Observe the Growth of Interacting Delaminations in a Composite Laminate Plate

It is not easy to isolate the damage mechanisms associated with low-velocity impact in composites using traditional experiments. In this work, a new experiment is presented with the goal of generating data representative of progressive damage processes caused by low-velocity impact in composite materials. Carbon fiber reinforced polymer test specimens were indented quasi-statically such that a biaxial-bending state of deformation was achieved. As a result, a three-dimensional damage process, involving delamination and delamination-migration, was observed and documented using ultrasonic and x-ray computed tomography. Results from two different layups are presented in this paper. Delaminations occurred at up to three different interfaces and interacted with one another via transverse matrix cracks. Although this damage pattern is much less complex than that of low-velocity impact on a plate, it is more complex than that of a standard delamination coupon test and provides a way to generate delamination, matrix cracking, and delamination-migration in a controlled manner. By limiting the damage process in the experiment to three delaminations, the same damage mechanisms seen during impact could be observed but in a simplified manner. This type of data is useful in stages of model development and validation when the model is capable of simulating simple tests, but not yet capable of simulating more complex and realistic damage scenarios.

McElroy, Mark↗
NASA NTRS1990

Visualization of fluid dynamics at NASA Ames

Some of the hardware and software tools and techniques in use at NASA's numerical aerodynamic simulation facility for the analysis of computational fluid dynamics are described. The visualization process can be illustrated by video tapes and stereo pictures. Although these visualization tools have dramatically improved the ability to conduct research in fluid dynamics, a comparison of the current environment for analysis with an 'ideal' environment illustrates that there are still major improvements that should be made. The most time-consuming task in future analyses of the increasingly complex computer simulations will be the extraction and clear display of the key features. In addition, the interface between the workstation and the scientist should be improved significantly. Current research on techniques for creating these improvements is described.

Watson, V.↗
NASA NTRS2003

Finite Element Method for Capturing Ultra-relativistic Shocks

While finite element methods are used extensively by researchers solving computational fluid dynamics in fields other than astrophysics, their use in astrophysical fluid simulations has been predominantly overlooked. Current simulations using other methods such as finite difference and finite volume (based on finite difference) have shown remarkable results, but these methods are limited by their fundamental properties in aspects that are important for simulations with complex geometries and widely varying spatial and temporal scale differences. We have explored the use of finite element methods for astrophysical fluids in order to establish the validity of using such methods in astrophysical environments. We present our numerical technique applied to solving ultra-relativistic (Lorentz Factor Gamma >> 1) shocks which are prevalent in astrophysical studies including relativistic jets and gamma-ray burst studies. We show our finite element formulation applied to simulations where the Lorentz factor ranges up to 2236 and demonstrate its stability in solving ultra-relativistic flows. Our numerical method is based on the Flowfield Dependent Variation (FDV) Method, unique in that numerical diffusion is derived from physical parameters rather than traditional artificial viscosity methods. Numerical instabilities account for most of the difficulties when capturing shocks in this regime. Our method results in stable solutions and accurate results as compared with other methods.

Richardson, G. A.↗
NASA NTRS1999

NASA Microgravity Combustion Science Program

Combustion has been a subject of increasingly vigorous scientific research for over a century, not surprising considering that combustion accounts for approximately 85% of the world's energy production and is a key element of many critical technologies used by contemporary society. Although combustion technology is vital to our standard of living, it also poses great challenges to maintaining a habitable environment. A major goal of combustion research is production of fundamental (foundational) knowledge that can be used in developing accurate simulations of complex combustion processes, replacing current "cut-and-try" approaches and allowing developers to improve the efficiency of combustion devices, to reduce the production of harmful emissions, and to reduce the incidence of accidental uncontrolled combustion. With full understanding of the physics and chemistry involved in a given combustion process, including details of the unit processes and their interactions, physically accurate models which can then be used for parametric exploration of new combustion domains via computer simulation can be developed, with possible resultant definition of radically different approaches to accomplishment of various combustion goals. Effects of gravitational forces on earth impede combustion studies more than they impede most other areas of science. The effects of buoyancy are so ubiquitous that we often do not appreciate the enormous negative impact that they have had on the rational development of combustion science. Microgravity offers potential for major gains in combustion science understanding in that it offers unique capability to establish the flow environment rather than having it dominated by uncontrollable (under normal gravity) buoyancy effects and, through this control, to extend the range of test conditions that can be studied. It cannot be emphasized too strongly that our program is dedicated to taking advantage of microgravity to untangle complications caused by gravity, allowing major strides in our understanding of combustion processes and in subsequent development of improved combustion devices leading to improved quality of life on Earth. Fire and/or explosion events aboard spacecraft could be devastating to international efforts to expand the human presence in space. Testing to date has shown that ignition and flame spread on fuel surfaces (e.g., paper, wire insulation) behave quite differently under partial gravity and microgravity conditions. In addition, fire signatures-i.e., heat release, smoke production, flame visibility, and radiation-are now known to be quite different in reduced gravity environments; this research has provided data to improve the effectiveness of fire prevention practices, smoke and fire detectors, and fire extinguishment systems. The more we can apply our scientific and technological understanding to potential fire behavior in microgravity and partial gravity, the more assurance can be given to those people whose lives depend on the environment aboard spacecraft or eventually on habitats on the Moon or Mars.

King, Merrill K.↗
DOE OSTI2026

Full-wave modeling of RF waves in fusion plasmas with finite element method: Progress in past decades and its future role

This paper reviews the progress in computing radio frequency (RF) wave fields in fusion plasmas, specifically focusing on simulations utilizing the finite element method (FEM) over the past few decades. Computing RF wave fields in fusion plasmas presents unique challenges due to large simulation domains, complex antenna structures, non-local dielectric properties, and wide ranges of spatial scales. It highlights key developments and outlines future directions, primarily addressing waves in the ion cyclotron (IC) to lower hybrid (LH) frequency range. We begin with briefly revisiting earlier developments before the widespread availability of modern computer-aided engineering (CAE) software based on FEM. This historical perspective illuminates early progress and the physics difficulties that motivated ongoing work within the community. Modern wave simulations for RF antennas based on FEM are characterized by the use of detailed 3D antenna model geometry generated from engineering CAD software and localized wave dielectric model. Significant advancements have also been made in improving physics models to include phenomena such as RF sheath rectification and wave scattering. FEM-based RF simulations have also been applied to compute wave propagation in the core region, where the inclusion of non-local dielectric response is crucial. This is a challenging goal, and several promising approaches have been proposed in this area. Additionally, RF simulation development initiatives based on open-source libraries have gained popularity, demonstrating scalability and flexibility in extending physics models. This paper will discuss the advantages and disadvantages of using such a publicly available FEM library.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1989

Computational fluid dynamics - Current capabilities and directions for the future

Computational fluid dynamics (CFD) has made great strides in the detailed simulation of complex fluid flows, including some of those not before understood. It is now being routinely applied to some rather complicated problems and starting to affect the design cycle of aerospace flight vehicles and their components. It is being used to complement, and is being complemented by, experimental studies. Several examples are presented in the paper to illustrate the current state of the art. Included is a discussion of the barriers to accomplishing the basic objective of numerical simulation. In addition, the directions for the future in the discipline of computational fluid dynamics are addressed.

Kutler, Paul↗
NASA NTRS2001

B-spline Method in Fluid Dynamics

B-spline functions are bases for piecewise polynomials that possess attractive properties for complex flow simulations : they have compact support, provide a straightforward handling of boundary conditions and grid nonuniformities, and yield numerical schemes with high resolving power, where the order of accuracy is a mere input parameter. This paper reviews the progress made on the development and application of B-spline numerical methods to computational fluid dynamics problems. Basic B-spline approximation properties is investigated, and their relationship with conventional numerical methods is reviewed. Some fundamental developments towards efficient complex geometry spline methods are covered, such as local interpolation methods, fast solution algorithms on cartesian grid, non-conformal block-structured discretization, formulation of spline bases of higher continuity over triangulation, and treatment of pressure oscillations in Navier-Stokes equations. Application of some of these techniques to the computation of viscous incompressible flows is presented.

Botella, Olivier↗
NASA NTRSDate not supplied

REACTER: A Heuristic Method for Reactive Molecular Dynamics

REACTER (www.reacter.org) is a heuristic protocol that enables the simulation of complex reactions using atomistic molecular dynamics (MD) with a fixed-valence force field. Incorporating reactions into classical MD with this approach allows modeling of reactive systems over greatly-increased time scales, enabling systems to be modeled with MD that would not otherwise be feasible. One or more competing multi-step reactions or series of reactions can be invoked simultaneously. Special treatment can be applied to neighboring atoms to relax high energy configurations while the simulation progresses. The original version of REACTER, which was implemented in the open-source LAMMPS simulation package as fix bond/react, was only available for serial simulations. This work describes the expansion of fix bond/react for use in parallel simulations, as well as the addition of various new options, including deletion of reaction by-products, reversible reactions, and custom reaction constraints. These new capabilities are demonstrated through large-scale simulations (200,000+ atoms) of the polymerization of polystyrene and nylon 6,6. The morphologies of both polymers are analyzed after reaching >99% extent of polymerization. Finally, the newly-added reversible reactions feature is demonstrated by rupturing these highly-entangled systems under uniaxial strain by defining a chain scission reaction.

polymer simulations, molecular dynamics↗
DOE OSTI2024

Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional

We conducted a study on the performance of the local hybrid exchange-correlation functional PBE0r for a set of 95 experimentally-characterized iron spin crossover (SCO) complexes. The PBE0r functional is a variant of PBE0 where the exchange correction is restricted to on-site terms formulated within the basis of local orbitals. We determine the free parameters of the PBE0r functional against experimental data and other hybrid functionals. With a Hartree-Fock (HF) exchange factor of 4%, the PBE0r functional accurately reproduces the electronic and free energy trends predicted in prior DFT studies for these 95 complexes using the B3LYP functional. Larger values of HF exchange stabilize high-spin states. The PBE0r-predicted bond lengths tend to exceed the experimental bond lengths, and bond lengths are less sensitive to HF exchange. The predicted SCO transition temperatures T 1/2 from PBE0r correlate moderately with the experimental transition temperatures, showing a slight improvement compared to the previous modB3LYP-predicted T 1/2 . Furthermore, this study suggests the PBE0r functional as computationally cost-effective and offers the possibility of simulating larger complexes with accuracy comparable to other global hybrid functionals, provided the HF exchange parameter is carefully optimized.

25 ENERGY STORAGE↗
NASA NTRS2012

Simulation Tools Model Icing for Aircraft Design

Here s a simple science experiment to try: Place an unopened bottle of distilled water in your freezer. After 2-3 hours, if the water is pure enough, you will notice that it has not frozen. Carefully pour the water into a bowl with a piece of ice in it. When it strikes the ice, the water will instantly freeze. One of the most basic and commonly known scientific facts is that water freezes at around 32 F. But this is not always the case. Water lacking any impurities for ice crystals to form around can be supercooled to even lower temperatures without freezing. High in the atmosphere, water droplets can achieve this delicate, supercooled state. When a plane flies through clouds containing these droplets, the water can strike the airframe and, like the supercooled water hitting the ice in the experiment above, freeze instantly. The ice buildup alters the aerodynamics of the plane - reducing lift and increasing drag - affecting its performance and presenting a safety issue if the plane can no longer fly effectively. In certain circumstances, ice can form inside aircraft engines, another potential hazard. NASA has long studied ways of detecting and countering atmospheric icing conditions as part of the Agency s efforts to enhance aviation safety. To do this, the Icing Branch at Glenn Research Center utilizes a number of world-class tools, including the Center s Icing Research Tunnel and the NASA 607 icing research aircraft, a "flying laboratory" for studying icing conditions. The branch has also developed a suite of software programs to help aircraft and icing protection system designers understand the behavior of ice accumulation on various surfaces and in various conditions. One of these innovations is the LEWICE ice accretion simulation software. Initially developed in the 1980s (when Glenn was known as Lewis Research Center), LEWICE has become one of the most widely used tools in icing research and aircraft design and certification. LEWICE has been transformed over the years from strictly a research tool to one used routinely by industry and other government agencies. Glenn contractor William Wright has been the architect of this development, supported by a team of researchers investigating icing physics, creating validation data, and ensuring development according to standard software engineering practices. The program provides a virtual simulation environment for determining where water droplets strike an airfoil in flight, what kind of ice would result, and what shape that ice would take. Users can enter geometries for specific, two-dimensional cross sections of an airfoil or other airframe surface and then apply a range of inputs - different droplet sizes, temperatures, airspeeds, and more - to model how ice would build up on the surface in various conditions. The program s versatility, ease of use, and speed - LEWICE can run through complex icing simulations in only a few minutes - have contributed to it becoming a popular resource in the aviation industry.

Source record↗
DOE OSTI2024

Electronic structure simulations in the cloud computing environment

The transformative impact of modern computational paradigms and technologies, such as high-performance computing, quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages, such as NWChem, NWChemEx, SPEC, ExaChem, and FLOSIC codes on the Azure Quantum Element (AQE) Microsoft cloud services. We pay particular attention to the intricate workflows for performing composite chemistry simulations, associated data curation, and mechanisms for accuracy assessment, as defined by the enabling cloud Computational Chemistry as a Service (CCaaS). Our focus also extends to Arrows' automated workflow for high throughput simulations. Finally, we provide a perspective on the role of cloud computing in supporting the mission of leadership computational facilities (LCFs).

computational chemistry, electronic structure, Clo↗
DOE OSTI2025

Meta Biome: a multiscale model integrating agent-based and metabolic networks to reveal spatial regulation in gut mucosal microbial communities

ABSTRACT Mucosal microbial communities (MMCs) are complex ecosystems near the mucosal layers of the gut essential for maintaining health and modulating disease states. Despite advances in high-throughput omics technologies, current methodologies struggle to capture the dynamic metabolic interactions and spatiotemporal variations within MMCs. In this work, we presentMetaBiome, a multiscale model integrating agent-based modeling (ABM), finite volume methods, and constraint-based models to explore the metabolic interactions within these communities. Integrating ABM allows for the detailed representation of individual microbial agents each governed by rules that dictate cell growth, division, and interactions with their surroundings. Through a layered approach—encompassing microenvironmental conditions, agent information, and metabolic pathways—we simulated different communities to showcase the potential of the model. Using ourin-silicoplatform, we explored the dynamics and spatiotemporal patterns of MMCs in the proximal small intestine and the cecum, simulating the physiological conditions of the two gut regions. Our findings revealed how specific microbes adapt their metabolic processes based on substrate availability and local environmental conditions, shedding light on spatial metabolite regulation and informing targeted therapies for localized gut diseases.MetaBiome provides a detailed representation of microbial agents and their interactions, surpassing the limitations of traditional grid-based systems. This work marks a significant advancement in microbial ecology, as it offers new insights into predicting and analyzing microbial communities. IMPORTANCE Our study presents a novel multiscale model that combines agent-based modeling, finite volume methods, and genome-scale metabolic models to simulate the complex dynamics of mucosal microbial communities in the gut. This integrated approach allows us to capture spatial and temporal variations in microbial interactions and metabolism that are difficult to study experimentally. Key findings from our model include the following: (i) prediction of metabolic cross-feeding and spatial organization in multi-species communities, (ii) insights into how oxygen gradients and nutrient availability shape community composition in different gut regions, and (iii) identification of spatiallyregulated metabolic pathways and enzymes inE. coli. We believe this work represents a significant advance in computational modeling of microbial communities and provides new insights into the spatial regulation of gut microbiome metabolism. The multiscale modeling approach we have developed could be broadly applicable for studying other complex microbial ecosystems.

Microbiology↗
NASA NTRS2020

Julia Programming Language Benchmark Using a Flight Simulation

Julia’s goal to provide scripting language ease-of-coding with compiled language speed is explored. The runtime speed of the relatively new Julia programming language is assessed against other commonly used languages including Python, Java, and C++. An industry-standard missile and rocket simulation, coded in multiple languages, was used as a test bench for runtime speed. All language versions of the simulation, including Julia, were coded to a highly-developed object-oriented simulation architecture tailored specifically for time-domain flight simulation. A “speed-of-coding” second-dimension is plotted against runtime for each language to portray a space that characterizes Julia’s scripting language efficiencies in the context of the other languages. With caveats, Julia runtime speed was found to be in the class of compiled or semi-compiled languages. However, some factors that affect runtime speed at the cost of ease-of-coding are shown. Julia’s built-in functionality for multi-core processing is briefly examined as a means for obtaining even faster runtime speed. The major contribution of this research to the extensive language benchmarking body-of-work is comparing Julia to other mainstream languages using a complex flight simulation as opposed to benchmarking with single algorithms.

Sells, Ray↗
NASA NTRS2011

Adaptive System Modeling for Spacecraft Simulation

This invention introduces a methodology and associated software tools for automatically learning spacecraft system models without any assumptions regarding system behavior. Data stream mining techniques were used to learn models for critical portions of the International Space Station (ISS) Electrical Power System (EPS). Evaluation on historical ISS telemetry data shows that adaptive system modeling reduces simulation error anywhere from 50 to 90 percent over existing approaches. The purpose of the methodology is to outline how someone can create accurate system models from sensor (telemetry) data. The purpose of the software is to support the methodology. The software provides analysis tools to design the adaptive models. The software also provides the algorithms to initially build system models and continuously update them from the latest streaming sensor data. The main strengths are as follows: Creates accurate spacecraft system models without in-depth system knowledge or any assumptions about system behavior. Automatically updates/calibrates system models using the latest streaming sensor data. Creates device specific models that capture the exact behavior of devices of the same type. Adapts to evolving systems. Can reduce computational complexity (faster simulations).

Thomas, Justin↗