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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A high-performance implementation of atomistic spin dynamics simulations on x86 CPUs

Atomistic spin dynamics simulations provide valuable information about the energy spectrum of magnetic materials in different phases, allowing one to identify instabilities and the nature of their excitations. However, the time cost of evaluating the dynamical correlation function S(q,t) increases quadratically as the number of spins N, leading to significant computational effort, making the simulation of large spin systems very challenging. In this work, here, we propose to use a highly optimized general matrix multiply (GEMM) subroutine to calculate the dynamical spin-spin correlation function that can achieve near-optimal hardware utilization. Furthermore, we fuse the element-wise operations in the calculation of S(q,t) into the in-house GEMM kernel, which results in further performance improvements of 44\% - 71\% on several relatively large lattice sizes when compared to the implementation that uses the GEMM subroutine in OpenBLAS, which is the state-of-the-art open source library for Basic Linear Algebra Subroutine (BLAS).

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1989

The architecture of Newton, a general-purpose dynamics simulator

The architecture for Newton, a general-purpose system for simulating the dynamics of complex physical objects, is described. The system automatically formulates and analyzes equations of motion, and performs automatic modification of this system equations when necessitated by changes in kinematic relationships between objects. Impact and temporary contact are handled, although only using simple models. User-directed influence of simulations is achieved using Newton's module, which can be used to experiment with the control of many-degree-of-freedom articulated objects.

Cremer, James F.↗
NASA NTRS1994

Dynamic Simulation of a Periodic 10 K Sorption Cryocooler

A transient thermal simulation model has been developed to simulate the dynamic performance of a multiple-stage 10 K sorption cryocooler for spacecraft sensor cooling applications that require periodic quick-cooldown (under 2 minutes) , negligible vibration, low power consumption, and long life (5 to 10 years). The model was specifically designed to represent the Brilliant Eyes Ten-Kelvin Sorption Cryocooler Experiment (BETSCE), but it can be adapted to represent other sorption cryocooler systems as well. The model simulates the heat transfer, mass transfer, and thermodynamic processes in the cryostat and the sorbent beds for the entire refrigeration cycle, and includes the transient effects of variable hydrogen supply pressures due to expansion and overflow of hydrogen during the cooldown operation. The paper describes model limitations and simplifying assumptions, with estimates of errors induced by them, and presents comparisons of performance predictions with ground experiments. An important benefit of the model is its ability to predict performance sensitivities to variations of key design and operational parameters. The insights thus obtained are expected to lead to higher efficiencies and lower weights for future designs.

cryocooler design performance sorption simulation ↗
NASA NTRS1993

Fast Auroral Snapshot performance using a multi-body dynamic simulation

This paper examines the complex dynamic interaction between two 2.6 m long stacer booms, four 30 m long flexible wire booms and the attitude control system of the Fast Auroral SnapshoT (FAST) spacecraft. The FAST vehicle will nominally operate as a negative orbit spinner, positioned in a 83 deg inclination, 350 x 4200 km orbit. For this study, a three-axis, non-linear, seven body dynamic simulation is developed using the TREETOPS software package. The significance of this approach is the ability to model each component of the FAST spacecraft as an individual member and connect them together in order to better understand the dynamic coupling between structures and the control system. Both the wire and stacer booms are modeled as separate bodies attached to a rigid central body. The wire booms are oriented perpendicular to the spin axis at right angles relative to each other, whereas the stacer booms are aligned with the spin axis. The analysis consists of a comparison between the simulated in-plane and out-of-plane boom motions with theoretically derived frequencies, and an examination of the dynamic coupling between the control system and boom oscillations. Results show that boom oscillations of up to 0.36 deg are acceptable in order to meet the performance requirements. The dynamic motion is well behaved when the precession coil is operating, however, activation of the spin coil produces an erratic trend in the spin rate which approaches the spin rate requirement.

Zimbelman, Darrell↗
NASA NTRS2002

Comparisons of Kinematics and Dynamics Simulation Software Tools

Kinematic and dynamic analyses for moving bodies are essential to system engineers and designers in the process of design and validations. 3D visualization and motion simulation plus finite element analysis (FEA) give engineers a better way to present ideas and results. Marshall Space Flight Center (MSFC) system engineering researchers are currently using IGRIP from DELMIA Inc. as a kinematic simulation tool for discrete bodies motion simulations. Although IGRIP is an excellent tool for kinematic simulation with some dynamic analysis capabilities in robotic control, explorations of other alternatives with more powerful dynamic analysis and FEA capabilities are necessary. Kinematics analysis will only examine the displacement, velocity, and acceleration of the mechanism without considering effects from masses of components. With dynamic analysis and FEA, effects such as the forces or torques at the joint due to mass and inertia of components can be identified. With keen market competition, ALGOR Mechanical Event Simulation (MES), MSC visualNastran 4D, Unigraphics Motion+, and Pro/MECHANICA were chosen for explorations. In this study, comparisons between software tools were presented in terms of following categories: graphical user interface (GUI), import capability, tutorial availability, ease of use, kinematic simulation capability, dynamic simulation capability, FEA capability, graphical output, technical support, and cost. Propulsion Test Article (PTA) with Fastrac engine model exported from IGRIP and an office chair mechanism were used as examples for simulations.

Yeu-Sheng Paul Shiue↗
NASA NTRS2000

Nanorover Solar Sail Dynamic Simulation

The Nanorover Solar Sail is a concept being evaluated for the deployment of small rovers that may be used for extra-terrestial exploration.

solar sail ADAMS simulation dynamic↗
DOE OSTI2025

Adaptive variational quantum dynamics simulations with compressed circuits and fewer measurements

The adaptive variational quantum dynamics simulation (AVQDS) method performs real-time evolution of quantum states using automatically generated parametrized quantum circuits that often contain substantially fewer gates than Trotter circuits. Here we report an improved version of the method, which we call AVQDS(T), by porting the tiling efficient trial circuits with rotations implemented simultaneously technique. The algorithm adaptively adds layers of disjoint unitary gates to the ansatz circuit so as to keep the McLachlan distance, a measure of the accuracy of the variational dynamics, below a fixed threshold. Here we perform benchmark noiseless AVQDS(T) simulations of quench dynamics in local spin models and compare with an alternative adaptive variational approach on quantum resource requirement. Quantum dynamical simulations implementing realistic noise channels are also reported. Finally, we propose a way to substantially alleviate the measurement overhead of AVQDS(T) while maintaining high accuracy by synergistically integrating quantum circuit calculations on quantum processing units with classical calculations using, e.g., tensor networks to evaluate the quantum geometric tensor. We showcase that this approach enables AVQDS(T) to deliver more accurate results than simulations using a fixed ansatz of comparable final depth for a significant time duration with fewer quantum resources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2003

Translocation of a Polymer Chain across a Nanopore: A Brownian Dynamics Simulation Study

We carried out Brownian dynamics simulation studies of the translocation of single polymer chains across a nanosized pore under the driving of an applied field (chemical potential gradient). The translocation process can be either dominated by the entropic barrier resulted from restricted motion of flexible polymer chains or by applied forces (or chemical gradient across the wall), we focused on the latter case in our studies. Calculation of radius of gyrations at the two opposite sides of the wall shows that the polymer chains are not in equilibrium during the translocation process. Despite this fact, our results show that the one-dimensional diffusion and the nucleation model provide an excellent description of the dependence of average translocation time on the chemical potential gradients, the polymer chain length and the solvent viscosity. In good agreement with experimental results and theoretical predictions, the translocation time distribution of our simple model shows strong non-Gaussian characteristics. It is observed that even for this simple tubelike pore geometry, more than one peak of translocation time distribution can be generated for proper pore diameter and applied field strengths. Both repulsive Weeks-Chandler-Anderson and attractive Lennard-Jones polymer-nanopore interaction were studied, attraction facilitates the translocation process by shortening the total translocation time and dramatically improve the capturing of polymer chain. The width of the translocation time distribution was found to decrease with increasing temperature, increasing field strength, and decreasing pore diameter.

Tian, Pu↗
DOE OSTI2022

Nonadiabatic Molecular Dynamics Simulations Based on Time-Dependent Density Functional Tight-Binding Method

Nonadiabatic excited-state molecular dynamics underpin many photophysical and photochemical phenomena, such as exciton dynamics, charge separation and transport. In this work, we present an efficient nonadiabatic molecular dynamic (NAMD) simulation method based on time-dependent density functional tight-binding (TDDFTB) theory. Specifically, the adiabatic electronic structure, an essential NAMD input, is described at the TDDFTB level. Here, the nonadiabatic effects originating from the coupled motions of electrons and nuclei are treated by the trajectory surface hopping algorithm. To improve the computational efficiency, nonadiabatic couplings between excited states within the TDDFTB method are derived and implemented using an analytical approach. Further, the time-dependent nonadiabatic coupling scalars are calculated based on the overlap between molecular orbitals rather than the Slater determinants to speed up the simulations. In addition, the electronic decoherence scheme and a state reassigned unavoided crossings algorithm, which has been implemented in the NEXMD software, are used to improve the accuracy of the simulated dynamics and handle trivial unavoided crossings. Finally, the photoinduced nonadiabatic dynamics of a benzene molecule are simulated to demonstrate our implementation. The results for excited state NAMD simulations of benzene molecule based on TDDFTB method compare well that obtained with numerically expensive time-dependent density functional theory. The proposed methodology provides an attractive theoretical simulation tool for predicting the photophysical and photochemical properties of complex materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Notes on implementation of Coulomb friction in coupled dynamical simulations

A coupled dynamical system is defined as an assembly of rigid/flexible bodies that may be coupled by kinematic connections. The interfaces between bodies are modeled using hinges having 0 to 6 degrees of freedom. The equations of motion are presented for a mechanical system of n flexible bodies in a topological tree configuration. The Lagrange form of the D'Alembert principle was employed to derive the equations. The equations of motion are augmented by the kinematic constraint equations. This augmentation is accomplished via the method of singular value decomposition.

Vandervoort, R. J.↗
NASA NTRSDate not supplied

Validation of Cryogenic Propellant Tank Filling using Computational Fluid Dynamics Simulation

The Fluid Dynamics Branch at MSFC has positioned itself to support a wide range of customers in need of Cryogenic Fluid Management (CFM) analysis. A computational fluid dynamics (CFD) tool used for all manner of internal and external propulsion applications has been extended and refined to better model cryogenic propellant storage and tanking operations. Through the CFM Portfolio project, several validation activities were initiated. Validation of propellant tank self-pressurization, autogenous pressurization, slosh-induced ullage collapse, and jet-induced mixing all aid in defining model accuracy. The on-going validation effort has enabled confident application of the tool to in-line design and evaluation of CFM hardware and operations. Recent project support included defining the impact of in-space slosh dynamics on reaction control system mass for Space Launch System (SLS) upper stages. Propellant mixing strategies were defined to improve performance of a thermal vent system for a Commercial Lunar Payload Services (CLPS) partner. Design support of in-space maneuvers, tank hardware, and autogenous pressurization operations was also provided through Human Landing System (HLS) collaboration work. The branch has engaged the CFM community to share recent findings and capabilities through several forums including conferences, technical interchange meetings, and workshops. Development and demonstration of CFM modeling capabilities continues in this work on the no-vent fill of propellant tank in micro-gravity to meet the needs of NASA and its industry partners in the endeavor to sustainably reach the Moon and beyond.

CFD↗
DOE OSTI2024

Kernel fusion in atomistic spin dynamics simulations on Nvidia GPUs using tensor core

In atomistic spin dynamics simulations, the time cost of constructing the space- and time-displaced pair correlation function in real space increases quadratically as the number of spins N, leading to significant computational effort. The GEMM subroutine can be adopted to accelerate the calculation of the dynamical spin-spin correlation function, but the computational cost of simulating large spin systems (>40000 spins) on CPUs remains expensive. In this work, we perform the simulation on the graphics processing unit (GPU), a hardware solution widely used as an accelerator for scientific computing and deep learning. Here we show that GPUs can accelerate the simulation up to 25-fold compared to multi-core CPUs when using the GEMM subroutine on both. To hide memory latency, we fuse the element-wise operation into the GEMM kernel using CUTLASS that can improve the performance by 26% ~ 33% compared to implementation based on cuBLAS. Furthermore, we perform the on-the-fly calculation in the epilogue of the GEMM subroutine to avoid saving intermediate results on global memory, which makes the large-scale atomistic spin dynamics simulation feasible and affordable.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Method of information entropy for convergence assessment of molecular dynamics simulations

The lack of a reliable method to evaluate the convergence of molecular dynamics simulations has contributed to discrepancies in different areas of molecular dynamics. Here, the method of information entropy is introduced to molecular dynamics for stationarity assessment. The Shannon information entropy formalism is used to monitor the convergence of the atom motion to a steady state in a continuous spatial domain and is also used to assess the stationarity of calculated multidimensional fields such as the temperature field in a discrete spatial domain. It is demonstrated in this work that monitoring the information entropy of the atom position matrix provides a clear indicator of reaching steady state in radiation damage simulations, non-equilibrium molecular dynamics thermal conductivity computations, and simulations of Poiseuille and Couette flow in nanochannels. A main advantage of the present technique is that it is non-local and relies on fundamental quantities available in all molecular dynamics simulations. Unlike monitoring average temperature, the technique is applicable to simulations that conserve total energy such as reverse non-equilibrium molecular dynamics thermal conductivity computations and to simulations where energy dissipates through a boundary as in radiation damage simulations. The method is applied to simulations of iron using the Tersoff/ZBL splined potential, silicon using the Stillinger–Weber potential, and to Lennard–Jones fluid. Its applicability to both solids and fluids shows that the technique has potential for generalization to other areas in molecular dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Efficient fully-coherent quantum signal processing algorithms for real-time dynamics simulation

Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the simulation of electronic dynamics, which plays an essential role in chemical reactions, non-equilibrium dynamics, and material design. These systems are time-dependent, which requires that the corresponding simulation algorithm can be successfully concatenated with itself over different time intervals to reproduce the overall coherent quantum dynamics of the system. In this paper, we quantify such simulation algorithms by the property of being fully-coherent: the algorithm succeeds with arbitrarily high success probability 1 − δ while only requiring a single copy of the initial state. Here we subsequently develop fully-coherent simulation algorithms based on quantum signal processing (QSP), including a novel algorithm that circumvents the use of amplitude amplification while also achieving a query complexity additive in time t, ln(1/δ), and ln(1/ϵ) for error tolerance ϵ: $Θ‖\mathscr{H}‖|t|+ln(1/ϵ)+ln(1/δ)$. Furthermore, we numerically analyze these algorithms by applying them to the simulation of the spin dynamics of the Heisenberg model and the correlated electronic dynamics of an H2 molecule. Since any electronic Hamiltonian can be mapped to a spin Hamiltonian, our algorithm can efficiently simulate time-dependent ab initio electronic dynamics in the circuit model of quantum computation. Accordingly, it is also our hope that the present work serves as a bridge between QSP-based quantum algorithms and chemical dynamics, stimulating a cross-fertilization between these exciting fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The selective heating effect of microwave irradiation on a binary mixture of water and polyethylene oxide: a molecular dynamics simulation approach

In this study, we investigate the molecular mechanisms of a microwave-driven selective heating process by performing molecular dynamics simulations for three different systems including pure water, pure polyethylene oxide (PEO), and water-PEO mixed systems in the presence of a microwave with two different intensities of electric field such as 0.001 V/Å -1 and 0.01 V/Å -1 at a frequency of 100 GHz. First, from performing molecular dynamics simulations of CO and CO 2 in the presence of the microwave, it is confirmed that the molecular dipole moment is responsible for the rotational motion induced by the oscillating electric field. Second, by analyzing the MD simulations of the pure water system, we discover that the dipole moment of water exhibits a time lag with respect to the microwave. During the heating process, however, the temperature, kinetic, and potential energies increase synchronously with the oscillating electric field of the microwave, showing that the heating of the water system is caused by the molecular reaction of water to the microwave. Comparing the water-PEO mixed system to the pure water and pure PEO systems, the water-PEO mixed system has a higher heating rate than the pure PEO system but a lower heating rate than the pure water system. Therefore, we conclude that heating the water-PEO mixed system is driven by water molecules selectively activated by microwave irradiation. Furthermore, we also calculate the diffusion coefficients of water molecules and PEO chains by describing their mean square displacements, demonstrating that the diffusion coefficients are increased in the presence of microwaves for both water and PEO in pure and mixed systems. Lastly, during the microwave heating process, the structures of the water-PEO mixed system are altered as a function of the intensity of electric field, which is mainly driven by the response of water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗