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NASA NTRS2021

SoMo: Fast and Accurate Simulations of Continuum Robots in Complex Environments

Engineers and scientists often rely on their intuition and experience when designing soft robotic systems. The development of performant controllers and motion plans for these systems commonly requires time-consuming iterations on hardware. We present the SoMo (Soft Motion) toolkit, a software framework that makes it easy to instantiate and control typical continuum manipulators in an accurate physics simulator. SoMo introduces a standardized and human-readable description format for continuum manipulators. It leverages this description format and the Bullet physics engine to enable fast and accurate simulations of soft and soft-rigid hybrid robots in environments with complex contact interactions. This allows users to vary design and control parameters across simulations with minimal effort. We compare the capabilities of SoMo to other physics simulators and highlight the benefits and accuracy of SoMo by demonstrating the agreement between simulation and real-world experiments on several examples; these include an in-hand manipulation task with continuum fingers, an automated exploration of how to design soft fingers for precision grasping, and a brief snake locomotion study. Overall, SoMo provides an accessible way for designers of soft robotic hardware and control systems to gain access to a simulation-accelerated workflow.

Moritz A. Graule↗

NASA NTRS1992

Monte Carlo simulation of electron acceleration in modified relativistic shocks

We give a brief review of Monte Carlo simulations of nonlinear Fermi shock acceleration and then give new results on electron acceleration in SNRs and in relativistic parallel shocks. The acceleration of low energy electrons in shocks is poorly understood, but even when energetic electrons are considered, where electron and proton scattering should be qualitatively similar, dramatic differences result between electron and proton acceleration in relativistic shocks. If the shocked plasma is a mixture of electrons and protons, the electrons are accelerated much less efficiently than protons. We predict that only e(-)-e(+) pair dominated plasmas can produce significant radio emission in relativistic flows if the standard Fermi mechanism operates in parallel shocks.

Ellison, Donald C.↗

DOE OSTI2025

Accelerating resonant spectroscopy simulations using multishifted biconjugate gradient

Resonant spectroscopies, which involve intermediate states with finite lifetimes, provide important insights into collective excitations in quantum materials that are otherwise inaccessible. However, theoretical understanding in this area is often limited by the numerical challenges of solving Kramers-Heisenberg-type response functions for large-scale systems. To address this, we introduce a multishifted biconjugate gradient algorithm that exploits the shared structure of Krylov subspaces across spectra with varying incident energies, effectively reducing the computational complexity to that of linear spectroscopies. Both mathematical proofs and numerical benchmarks confirm that this algorithm substantially accelerates spectral simulations, achieving constant complexity independent of the number of incident energies, while ensuring accuracy and stability. This development provides a scalable, versatile framework for simulating advanced spectroscopies in quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Unveiling the lithium-ion transport mechanism in Li{sub 2}ZrCl{sub 6} Solid-State Electrolyte {ital via} deep learning-accelerated molecular dynamics simulations.

Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolytes for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility, which further affects the electrochemical performance. To understand the underlying mechanism governing ion transport, we employed deep learning-accelerated molecular dynamics simulation on Li2ZrCl6 (trigonal alpha- and monoclinic beta-LZC), focusing specifically on the zirconium coordination environment. Our results reveal that disordered alpha-LZC exhibits the highest ionic conductivity, while beta-LZC demonstrates significantly lower conductivity, closely aligning with experimental findings. The study confirms that across all phases, lithium migration proceeds via the site-to-site hopping mechanism, where variations in site residence times critically impact the overall ionic conductivity. In alpha-LZCs, lithium ions prefer to anisotropically diffuse across interlayers as the result of a lower energy barrier, driven primarily by collective diffusion. In contrast, lithium ions in beta-LZC primarily isotropically diffuse within the intralayer, hindered by higher energy barriers and determined by individual diffusion. The variation in ZrCl6 2- octahedral unit softening, induced by the specific layered arrangement of zirconium atoms, emerges as a critical determinant of the energy barriers across the LZC phases. These atomic-scale insights into the transport processes provide valuable guidance for the rational design and optimization of LZCs-based electrolytes, accelerating their practical application in advanced energy storage technologies.

Guo, Hanzeng↗

NASA NTRS1976

A seat cushion to provide realistic acceleration cues for aircraft simulators

A seat cushion to provide acceleration cues for aircraft simulator pilots was built, performance tested, and evaluated. The four cell seat, using a thin air cushion with highly responsive pressure control, attempts to reproduce the same events which occur in an aircraft seat under acceleration loading. The pressure controller provides seat cushion responses which are considered adequate for current high performance aircraft simulations. The initial tests of the seat cushions have resulted in excellent pilot opinion of the cushion's ability to provide realistic and useful cues to the simulator pilot.

Ashworth, B. R.↗

NASA NTRS1993

Simulations of particle acceleration in parallel shocks: Direct comparison between Monte Carlo and one-dimensional hybrid codes

We have made a direct comparison between two different computer simulations of a plane, parallel, collisionless shock including particle acceleration to energies typical of those of diffuse ions observed at the earth bow shock. Despite the fact that the one-dimensional hybrid and Monte Carlo techniques employ entirely different algorithms, they give surprisingly close agreement in the overall shapes of the complete distribution functions for protons as well as heavier ions. Both methods show that energetic ions emerge smoothly from the background thermal plasma with approximately the same relative injection rate and that the fraction of the incoming plasma's energy flux that is converted into downstream enthalpy flux of the accelerated population (i.e., the acceleration efficiency) is similar in the two cases. The fraction of the downstream proton distribution made up of superthermal particles is quite large, with at least 10% of the energy flux going into protons with energies above 10 keV. In addition, an upstream precursor, produced by backstreaming energetic particles, is present in both shocks, although the Monte Carlo precursor is considerably longer than that produced in the hybrid shock. These results offer convincing evidence that, at least in these ways, the two simulations are consistent in their description of parallel shock structure and particle acceleration, and they lay the groundwork for development of shock models employing a combination of both methods.

Ellison, Donald C.↗

NASA NTRS1994

Monte Carlo simulations of particle acceleration at oblique shocks

The Fermi shock acceleration mechanism may be responsible for the production of high-energy cosmic rays in a wide variety of environments. Modeling of this phenomenon has largely focused on plane-parallel shocks, and one of the most promising techniques for its study is the Monte Carlo simulation of particle transport in shocked fluid flows. One of the principal problems in shock acceleration theory is the mechanism and efficiency of injection of particles from the thermal gas into the accelerated population. The Monte Carlo technique is ideally suited to addressing the injection problem directly, and previous applications of it to the quasi-parallel Earth bow shock led to very successful modeling of proton and heavy ion spectra, as well as other observed quantities. Recently this technique has been extended to oblique shock geometries, in which the upstream magnetic field makes a significant angle Theta(sub B1) to the shock normal. Spectral resutls from test particle Monte Carlo simulations of cosmic-ray acceleration at oblique, nonrelativistic shocks are presented. The results show that low Mach number shocks have injection efficiencies that are relatively insensitive to (though not independent of) the shock obliquity, but that there is a dramatic drop in efficiency for shocks of Mach number 30 or more as the obliquity increases above 15 deg. Cosmic-ray distributions just upstream of the shock reveal prominent bumps at energies below the thermal peak; these disappear far upstream but might be observable features close to astrophysical shocks.

Baring, Matthew G.↗

NASA NTRS2010

Accelerated Monte Carlo Simulation for Safety Analysis of the Advanced Airspace Concept

Safe separation of aircraft is a primary objective of any air traffic control system. An accelerated Monte Carlo approach was developed to assess the level of safety provided by a proposed next-generation air traffic control system. It combines features of fault tree and standard Monte Carlo methods. It runs more than one order of magnitude faster than the standard Monte Carlo method while providing risk estimates that only differ by about 10%. It also preserves component-level model fidelity that is difficult to maintain using the standard fault tree method. This balance of speed and fidelity allows sensitivity analysis to be completed in days instead of weeks or months with the standard Monte Carlo method. Results indicate that risk estimates are sensitive to transponder, pilot visual avoidance, and conflict detection failure probabilities.

Thipphavong, David↗

NASA NTRS1993

Simulated orbiter lift-off acceleration - A stochastic model

A simple procedure for generating synthetic orbiter liftoff acceleration is described. This stochastic method is based on a filtered white noise model which accounts for the nonstationary time evolution of amplitude and frequency content of orbiter lift-off accelerations. The example of Space Transportation System STS-41 Z-acceleration is carefully examined, and the corresponding synthetic orbiter lift-off accelerations model was developed. It is shown that the resulting simulated accelerations preserve significant properties of the original record. Statistically based acceleration response spectra curves for the simulated orbiter lift-off excitations are also evaluated and the results are compared with those for the actual flight data.

Lee-Glauser, Gina↗

DOE OSTI2024

Parallel quantum computing simulations via quantum accelerator platform virtualization

Quantum circuit execution is a central task in quantum computation. Due to inherent quantum-mechanical constraints, quantum computing workflows often involve a considerable number of independent measurements over a large set of slightly different quantum circuits. Here we discuss a simple model for parallelizing such quantum circuit executions that is based on introducing a large array of virtual quantum processing units (mapped to HPC nodes in our case) as a parallel quantum computing platform. Implemented within the XACC framework, the model can readily take advantage of its backend-agnostic features, enabling parallel quantum computing/simulation over any target backend supported by XACC. We illustrate the performance of this approach by demonstrating strong scaling in two pertinent domain science problems, namely in computing the gradients for the multi-contracted variational quantum eigensolver and in data-driven quantum circuit learning, where we vary the number of qubits and the number of circuit layers. Here, the latter simulation leverages the cuQuantum library to run efficiently on GPU-accelerated HPC platforms.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2004

Requirements for Simulating Space Radiation With Particle Accelerators

Interplanetary space radiation consists of fully ionized nuclei of atomic elements with high energy for which only the few lowest energy ions can be stopped in shielding materials. The health risk from exposure to these ions and their secondary radiations generated in the materials of spacecraft and planetary surface enclosures is a major limiting factor in the management of space radiation risk. Accurate risk prediction depends on a knowledge of basic radiobiological mechanisms and how they are modified in the living tissues of a whole organism. To a large extent, this knowledge is not currently available. It is best developed at ground-based laboratories, using particle accelerator beams to simulate the components of space radiation. Different particles, in different energy regions, are required to study different biological effects, including beams of argon and iron nuclei in the energy range 600 to several thousand MeV/nucleon and carbon beams in the energy range of approximately 100 MeV/nucleon to approximately 1000 MeV/nucleon. Three facilities, one each in the United States, in Germany and in Japan, currently have the partial capability to satisfy these constraints. A facility has been proposed using the Brookhaven National Laboratory Booster Synchrotron in the United States; in conjunction with other on-site accelerators, it will be able to provide the full range of heavy ion beams and energies required. International cooperation in the use of these facilities is essential to the development of a safe international space program.

Schimmerling, W.↗

DOE OSTI2026

Time-dependent-bases with local CUR decomposition method for accelerating turbulent combustion simulations

Here, this study presents a novel reduced-order modeling framework, Time-Dependent Bases with Local CUR decomposition (TDB-L-CUR), designed to efficiently and accurately approximate the species transport equations in reacting flow simulations. The method extends the existing TDB-CUR approach for chemically reacting flows (Jung et al. Comput. Methods Appl. Mech. Engrg. 437 (2025) 117758), which leverages matrix decomposition techniques to form a global-in-space, time-dependent low-dimensional manifold. While TDB-CUR performs well in homogeneous systems, it may be less well-suited to spatially heterogeneous systems such as turbulent flames, where higher-rank approximations are typically required. The proposed TDB-L-CUR framework introduces two methodological extensions to the baseline approach. First, it applies unsupervised clustering to partition the physical domain into distinct regions, enabling spatially localized manifold construction, thereby reducing the rank required for the reduced-order representation. Second, it incorporates a computational singular perturbation (CSP)-based scheme for identifying and penalizing fast species, allowing for spatio-temporally adaptive mitigation of chemical stiffness. The proposed framework is validated on a hierarchy of test cases, including a one-dimensional premixed flame, a two-dimensional nonpremixed ignition case with vortex interaction, and a three-dimensional turbulent premixed flame. TDB-L-CUR significantly improves accuracy over TDB-CUR while further reducing computational cost. The fully on-the-fly formulation of TDB-L-CUR (i.e., requiring no offline training or prior knowledge) makes it a robust and scalable tool for reduced-order modeling of reactive flows.

Local manifold↗

DOE OSTI2025

Accelerating phase field simulations through a hybrid adaptive Fourier neural operator with U-net backbone

Prolonged contact between a corrosive liquid and metal alloys can cause progressive dealloying. For one such process as liquid-metal dealloying (LMD), phase field models have been developed to understand the mechanisms leading to complex morphologies. However, the LMD governing equations in these models often involve coupled non-linear partial differential equations (PDE), which are challenging to solve numerically. In particular, numerical stiffness in the PDEs requires an extremely refined time step size (on the order of 10 -12 s or smaller). This computational bottleneck is especially problematic when running LMD simulation until a late time horizon is required. This motivates the development of surrogate models capable of leaping forward in time, by skipping several consecutive time steps at-once. In this paper, we propose a U-shaped adaptive Fourier neural operator (U-AFNO), a machine learning (ML) based model inspired by recent advances in neural operator learning. U-AFNO employs U-Nets for extracting and reconstructing local features within the physical fields, and passes the latent space through a vision transformer (ViT) implemented in the Fourier space (AFNO). We use U-AFNOs to learn the dynamics of mapping the field at a current time step into a later time step. We also identify global quantities of interest (QoI) describing the corrosion process (e.g., the deformation of the liquid-metal interface, lost metal, etc.) and show that our proposed U-AFNO model is able to accurately predict the field dynamics, in spite of the chaotic nature of LMD. Most notably, our model reproduces the key microstructure statistics and QoIs with a level of accuracy on par with the high-fidelity numerical solver, while achieving a significant 11, 200 × speed-up on a high-resolution grid when comparing the computational expense per time step. Finally, we also investigate the opportunity of using hybrid simulations, in which we alternate forward leaps in time using the U-AFNO with high-fidelity time stepping. We demonstrate that while advantageous for some surrogate model design choices, our proposed U-AFNO model in fully auto-regressive settings consistently outperforms hybrid schemes.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Thermodynamic Modeling of Complex Solid Solutions in the Lu-H-N System via Graph Neural Network Accelerated Monte Carlo Simulations

Metal hydrides are important across diverse applications, such as hydrogen storage, batteries, gas sensors, nuclear reactions, and high-temperature superconductivity. Previous computational studies of metal hydrides under extreme pressures, e.g., 𝑂⁡(10 2 ) ⁢GPa, usually treat them as stoichiometric compounds without considering interstitial lattice disorder. As pressures become more moderate in the 𝑂⁡(10 0 ) ⁢GPa and below range, hydrogen disorder at interstitial lattice sites becomes prominent, e.g., in the N-doped Lu hydride that was recently claimed superconducting near 1 GPa. Further adding compositional complexity from alloying and/or multielement interstitial occupation makes elucidating pressure- and temperature-dependent observables intractable by first-principles calculations alone. We therefore propose a lattice graph neural-network surrogate modeling approach to predict configuration- and pressure-dependent equation-of-state properties. Their efficiency permits Monte Carlo simulations to calculate Gibbs energies and pressure-dependent phase diagrams, thereby revealing insights into the synthesis conditions required for achieving desired phase equilibria. We demonstrate this concept for the compositionally complex cubic Lu(H,N,Va) 3 system where three constituents (hydrogen, nitrogen and vacancy) have disordered multielement interstitial occupancies and insights into pressure-dependent phase equilibria are critically needed, e.g., N-doping levels can significantly lower dehydrogenation temperatures and provide a new strategy to optimize hydrogen-storage alloys. This work can improve the thermodynamic understanding of the Lu-H-N system and help rational synthesis of N-doped Lu hydrides, but more generally demonstrates an efficient approach to model pressure-dependent thermodynamics of multicomponent solid solutions.

Monte Carlo methods↗

DOE OSTI2025