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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 OSTI2025

New electric force and charge exchange modules in discrete element model enables particle dynamics simulation in electric field

Discrete element modeling (DEM) is an important technique for particle dynamics simulation. The field of metal additive manufacturing often utilizes DEM to simulate the rheological behaviors of powder. Standard contact and short-range interactions are sufficient in most cases but insufficient to describe the particle dynamics with the influence of an electric field. Modeling such a system requires additional physics to describe the particle–field interactions. The relevant physics has been experimentally understood but is not yet available in DEM. Here, we develop a charge exchange and an electric force module. The electric force module governs particle response to the electric field, while the charge exchange module enables particles to acquire proper charge during contact with charged geometries. We validate the modules against analytical calculations and high-speed videos of electrostatic powder deposition experiments. Notably, the model struggles to capture the initial particle levitation. We later deploy a modified electric field, as supported by static electric field simulation, to better approximate the electric field penetration into the powder layer. This modification improves the model’s capability of simulating realistic particle levitation. The results highlight the challenges of modeling particle behaviors in the electric field while demonstrating the feasibility of obtaining quantitative results, which are difficult to measure experimentally.

charge exchange↗
DOE OSTI2025

MBX V1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations

The MBX software provides an advanced platform for molecular dynamics simulations, leveraging state-of-the-art MB-pol and MB-nrg data-driven many-body potential energy functions. Developed over the past decade, these potential energy functions integrate physics-based and machine-learned many-body terms trained on electronic structure data calculated at the "gold standard" coupled-cluster level of theory. Recent advancements in MBX have focused on optimizing its performance, resulting in the release of MBX v1.2. While the inherently many-body nature of MB-pol and MB-nrg ensures high accuracy, it poses computational challenges. MBX v1.2 addresses these challenges with significant performance improvements, including enhanced parallelism that fully harnesses the power of modern multicore CPUs. In conclusion, these advancements enable simulations on nanosecond time scales for condensed-phase systems, significantly expanding the scope of high-accuracy, predictive simulations of complex molecular systems powered by data-driven many-body potential energy functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

Parallel Multiscale Algorithms for Astrophysical Fluid Dynamics Simulations

Our goal is to develop software libraries and applications for astrophysical fluid dynamics simulations in multidimensions that will enable us to resolve the large spatial and temporal variations that inevitably arise due to gravity, fronts and microphysical phenomena. The software must run efficiently on parallel computers and be general enough to allow the incorporation of a wide variety of physics. Cosmological structure formation with realistic gas physics is the primary application driver in this work. Accurate simulations of e.g. galaxy formation require a spatial dynamic range (i.e., ratio of system scale to smallest resolved feature) of 104 or more in three dimensions in arbitrary topologies. We take this as our technical requirement. We have achieved, and in fact, surpassed these goals.

Norman, Michael L.↗
NASA NTRS2006

Non-linear controls influence functions in an aircraft dynamics simulator

In the development and testing of novel structural and controls concepts, such as morphing aircraft wings, appropriate models are needed for proper system characterization. In most instances, available system models do not provide the required additional degrees of freedom for morphing structures but may be modified to some extent to achieve a compatible system. The objective of this study is to apply wind tunnel data collected for an Unmanned Air Vehicle (UAV), that implements trailing edge morphing, to create a non-linear dynamics simulator, using well defined rigid body equations of motion, where the aircraft stability derivatives change with control deflection. An analysis of this wind tunnel data, using data extraction algorithms, was performed to determine the reference aerodynamic force and moment coefficients for the aircraft. Further, non-linear influence functions were obtained for each of the aircraft s control surfaces, including the sixteen trailing edge flap segments. These non-linear controls influence functions are applied to the aircraft dynamics to produce deflection-dependent aircraft stability derivatives in a non-linear dynamics simulator. Time domain analysis of the aircraft motion, trajectory, and state histories can be performed using these nonlinear dynamics and may be visualized using a 3-dimensional aircraft model. Linear system models can be extracted to facilitate frequency domain analysis of the system and for control law development. The results of this study are useful in similar projects where trailing edge morphing is employed and will be instrumental in the University of Maryland s continuing study of active wing load control.

Guerreiro, Nelson M.↗
NASA NTRS2011

Molecular Dynamics Simulation of the Antiamoebin Ion Channel: Linking Structure and Conductance

Molecular dynamics simulations were carried out in order to ascertain which of the potential multimeric forms of the transmembrane peptaibol channel, antiamoebin, is consistant with its measured conductance. Estimates of the conductance obtained through counting ions that cross the channel and by solving the Nernst-Planck equation yield consistent results, indicating that the motion of ions inside the channel can be satisfactorily described as diffusive.The calculated conductance of octameric channels is markedly higher than the conductance measured in single channel recordings, whereas the tetramer appears to be non-conducting. The conductance of the hexamer was estimated to be 115+/-34 pS and 74+/-20 pS, at 150 mV and 75 mV, respectively, in satisfactory agreement with the value of 90 pS measured at 75 mV. On this basis we propose that the antiamoebin channel consists of six monomers. Its pore is large enough to accommodate K(+) and Cl(-) with their first solvation shells intact. The free energy barrier encountered by K(+) is only 2.2 kcal/mol whereas Cl(-) encounters a substantially higher barrier of nearly 5 kcal/mol. This difference makes the channel selective for cations. Ion crossing events are shown to be uncorrelated and follow Poisson statistics. keywords: ion channels, peptaibols, channel conductance, molecular dynamics

Wilson, Michael A.↗
NASA NTRS1989

A model for including thermal conduction in molecular dynamics simulations

A technique is introduced for including thermal conduction in molecular dynamics simulations for solids. A model is developed to allow energy flow between the computational cell and the bulk of the solid when periodic boundary conditions cannot be used. Thermal conduction is achieved by scaling the velocities of atoms in a transitional boundary layer. The scaling factor is obtained from the thermal diffusivity, and the results show good agreement with the solution for a continuous medium at long times. The effects of different temperature and size of the system, and of variations in strength parameter, atomic mass, and thermal diffusivity were investigated. In all cases, no significant change in simulation results has been found.

Wu, Yue↗
NASA NTRS2020

Multibody Based Digital Astronaut Dynamics Simulation

BACKGROUND: This study provides the Software, Robotics, & Simulation Division at the NASA Johnson Space Center with a verification tool for multibody dynamics simulation requiring human motion. The motivation stems from current studies of several Vibration Isolation & Stabilization(VIS)system designs that attenuate the moments and forces which would be transmitted to a spacecraft during an exercise. A multibody dynamics model for a proposed VIS was available previously[1], therefore modeling of the VIS was not needed for this work. The interest here is in creating the multibody dynamics model of an astronaut in motion which may be utilized independently or while attached to a mechanism. An existing simulation [2] that utilizes OpenSim [3,4] and an in-house multibody dynamics package (MBDyn) [5] is used in order to verify the astronaut model. The main advantage this model will have over the existing simulation is that everything will be processed in one tool. METHODS AND RESULTS: Creating the simulation required; estimation of Body Segment Inertial Parameters (BSIP),a multibody model of the human-VIS system, joint acceleration profiles, and input files for MBDyn, which is used for this analysis. The scaling factors provided by Dumas et al. [6] are utilized in estimating the BSIP. Anthropometric data are used for estimating these parameters, the Anthropometric Survey of US Army Personnel (ANSUR II) [7] was the source. The astronaut model consists of 15 bodies, 14 joints and 32 degrees of freedom, with the dynamics topology generated using the center of mass locations and anthropometric data. MBDyn has an option for prescribed joint motion (PJM), which requires joint acceleration data as input. The joint angle data is first obtained from a motion capture system and then processed through code that has been created to generate approximate joint acceleration profiles. The topology tree for the astronaut model begins at the right foot up to the pelvis where there is one branch for going down the left leg and another for the torso. The torso branch leads to branches for the arms and a leaf body for the head/neck segment. For attachment to the VIS, the heel of the right foot is connected to the VIS platform through a fixed joint, resembling a foot restraint. The left foot does not attach to the platform in order to prevent a system with a closed loop. Topology and symmetry of the astronaut model were verified through kinematic analysis. Further verification of the forces and moments transmitted to the VIS were verified against the existing simulation. There was a satisfactory level of agreement when testing a simple motion, for example, rocking back and forth. Full exercise motions are to be tested soon. The main outcome has been a novel application of MBDyn for biomechanics modeling that is now available for dynamic simulations involving human motion. The estimation of BSIP was another useful result of this study, requiring only 15 inputs for generating mass properties of a theoretical astronaut model. Expansion on this work is possible by going through an alternative route in obtaining the joint motion data. Instead of high-tech and often expensive motion capture systems, an individual may watch videos with high focus and at a slow motion for each individual segment in order to determine the initial and final time and angle for that specific degree of freedom. Synthetic trajectories may also be created if there is no video reference available.

F N Matari↗
NASA NTRS1995

Molecular dynamics simulation of a piston driven shock wave in a hard sphere gas

Molecular dynamics simulation is used to study the piston driven shock wave at Mach 1.5, 3, and 10. A shock tube, whose shape is a circular cylinder, is filled with hard sphere molecules having a Maxwellian thermal velocity distribution and zero mean velocity. The piston moves and a shock wave is generated. All collisions are specular, including those between the molecules and the computational boundaries, so that the shock development is entirely causal, with no imposed statistics. The structure of the generated shock is examined in detail, and the wave speed; profiles of density, velocity, and temperature; and shock thickness are determined. The results are compared with published results of other methods, especially the direct simulation Monte-Carlo method. Property profiles are similar to those generated by direct simulation Monte-Carlo method. The shock wave thicknesses are smaller than the direct simulation Monte-Carlo results, but larger than those of the other methods. Simulation of a shock wave, which is one-dimensional, is a severe test of the molecular dynamics method, which is always three-dimensional. A major challenge of the thesis is to examine the capability of the molecular dynamics methods by choosing a difficult task.

Woo, Myeung-Jouh↗
NASA NTRS1989

Efficient dynamic simulation for multiple chain robotic mechanisms

An efficient O(mN) algorithm for dynamic simulation of simple closed-chain robotic mechanisms is presented, where m is the number of chains, and N is the number of degrees of freedom for each chain. It is based on computation of the operational space inertia matrix (6 x 6) for each chain as seen by the body, load, or object. Also, computation of the chain dynamics, when opened at one end, is required, and the most efficient algorithm is used for this purpose. Parallel implementation of the dynamics for each chain results in an O(N) + O(log sub 2 m+1) algorithm.

Lilly, Kathryn W.↗
NASA NTRS1983

A large-signal dynamic simulation for the series resonant converter

A simple nonlinear discrete-time dynamic model for the series resonant dc-dc converter is derived using approximations appropriate to most power converters. This model is useful for the dynamic simulation of a series resonant converter using only a desktop calculator. The model is compared with a laboratory converter for a large transient event.

King, R. J.↗
NASA NTRS1995

Program For Simulating Dynamics Of Aerospace Vehicles

SORT (Simulation and Optimization of Rocket Trajectories) is general-purpose three-degree-of-freedom with three axis static moment balance simulation of flight dynamics of arbitrary aerospace vehicle. Modular structure facilitates application to variety of trajectory-analysis problems. Contains math model of aerodynamics completely generalized. Computes both longitudinal and lateral forces and moments. In addition to fore-body coefficients, computes longitudinal base effect aerodynamic forces and moments. Simplified ballistic-coefficient model also available for analysis of ballistic entry. Written using ANSI FORTRAN 77.

Berning, M. J.↗
NASA NTRSDate not supplied

Semi-Empirical Interatomic Potential for Large-Scale Molecular Dynamics Simulation of Metal-Oxide Systems

Classical molecular dynamics (MD) simulation can be applied to systems containing billions of atoms during times up to microseconds. However, utilization of a large-scale MD simulation requires reliable but computationally cheap interatomic potentials. In the case of metallic systems, embedded atom method (EAM) and Finnis-Sinclair (FS) potentials are the reasonable choices, but their development for multicomponent alloys is a challenge. Addition of oxygen atoms makes the problem of developing semi-empirical potentials even more difficult because the long-range Coulomb interaction cannot be neglected, and different atoms have different charges which vary during MD relaxation such that a charge equilibration procedure should be applied every MD step. As results researchers tend to avoid simulating metal-oxide systems. In this talk, a new Finnis-Sinclair (FS) Ni-Co-Cr potential will be presented. Special attention will be paid to reproducing of the element melting temperatures and clustering. Next, a charge transfer ionic potential (CTIP) developed to simulate the NiO properties will be presented. This potential utilizes the Ni FS potential and accounts for the Coulomb interaction in the vicinity of oxygen atoms. Fitting of the CTIP parameters and FS potential functions describing the interaction with oxygen atoms to the available experimental and ab initio data will be discussed. Results of MD simulation of interaction of NiO particles with dislocations in Ni will be shown.

molecular dynamics simulation↗
NASA NTRS1985

Software life cycle dynamic simulation model: The organizational performance submodel

The submodel structure of a software life cycle dynamic simulation model is described. The software process is divided into seven phases, each with product, staff, and funding flows. The model is subdivided into an organizational response submodel, a management submodel, a management influence interface, and a model analyst interface. The concentration here is on the organizational response model, which simulates the performance characteristics of a software development subject to external and internal influences. These influences emanate from two sources: the model analyst interface, which configures the model to simulate the response of an implementing organization subject to its own internal influences, and the management submodel that exerts external dynamic control over the production process. A complete characterization is given of the organizational response submodel in the form of parameterized differential equations governing product, staffing, and funding levels. The parameter values and functions are allocated to the two interfaces.

Tausworthe, Robert C.↗
DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗
DOE OSTI2025

Acceleration of Power System Dynamic Simulations Using a Deep Equilibrium Layer and Neural ODE Surrogate

The dominant paradigm for power system dynamic simulation is to build system-level simulations by combining physics-based models of individual components. The sheer size of the system along with the rapid integration of inverter-based resources exacerbates the computational burden of running time domain simulations. Here, in this paper, we propose a data-driven surrogate model based on implicit machine learningspecifically deep equilibrium layers and neural ordinary differential equationsto learn a reduced order model of a portion of the full underlying system. The data-driven surrogate achieves similar accuracy and reduction in simulation time compared to a physics-based surrogate, without the constraint of requiring detailed knowledge of the underlying dynamic models. This work also establishes key requirements needed to integrate the surrogate into existing simulation workflows; the proposed surrogate is initialized to a steady state operating point that matches the power flow solution by design.

Neural ordinary differential equations↗