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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Computational Fluid Dynamics Simulation Study of Active Power Control in Wind Plants

This paper presents an analysis performed on a wind plant's ability to provide active power control services using a high-fidelity computational fluid dynamics-based wind plant simulator. This approach allows examination of the impact on wind turbine wake interactions within a wind plant on performance of the wind plant controller. The paper investigates several control methods for improving performance in waked conditions. One method uses wind plant wake controls, an active field of research in which wind turbine control systems are coordinated to account for their wakes, to improve the overall performance. Results demonstrate the challenge of providing active power control in waked conditions but also the potential methods for improving this performance.

17 WIND ENERGY↗
DOE OSTI2020

Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States

Azobenzene is one of the most ubiquitous photoswitches in photochemistry and a prototypical model for photoisomerizing systems. Despite this, its wavelength-dependent photochemistry has puzzled researchers for decades. Upon excitation to the higher energy ππ* excited state instead of the dipole-forbidden nπ* state, the quantum yield of isomerization from trans- to cis-azobenzene is halved. The difficulties associated with unambiguously resolving this effect both experimentally and theoretically have contributed to lasting controversies regarding the photochemistry of azobenzene. Here, we systematically characterize the dynamic photoreaction pathways of azobenzene by performing first-principles simulations of the nonadiabatic dynamics following excitation to both the ππ* and the nπ* states. In this work, we demonstrate that ground-state recovery is mediated by two distinct S1 decay pathways: a reactive twisting pathway and an unreactive planar pathway. Increased preference for the unreactive pathway upon ππ* excitation largely accounts for the wavelength-dependent behavior observed in azobenzene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas

Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the accuracy boundary between microscale simulation methods by comparing Kohn–Sham density functional theory molecular dynamics (KS-MD) and radial pair potential molecular dynamics (RPP-MD) for a range of elements, temperature, and density. By extracting the optimal RPP from KS-MD data using force matching, we constrain its functional form and dismiss classes of potentials that assume a constant power law for small interparticle distances. Our results show excellent agreement between RPP-MD and KS-MD for multiple metrics of accuracy at temperatures of only a few electron volts. The use of RPPs offers orders of magnitude decrease in computational cost and indicates that three-body potentials are not required beyond temperatures of a few eV. Due to its efficiency, the validated RPP-MD provides an avenue for reducing errors due to finite-size effects that can be on the order of ∼20%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Study of iron structure stability in high temperature molten lead-bismuth eutectic with oxygen injection using molecular dynamics simulation

Corrosion of structural materials in high temperature molten lead-bismuth eutectic is a major problem for design of PbBi cooled reactor. One technique to inhibit corrosion process is to inject oxygen into coolant. In this paper we study and focus on a way of inhibiting the corrosion of iron using molecular dynamics method. For the simulation results we concluded that effective corrosion inhibition of iron may be achieved by injection 0.0532 wt% to 0.1156 wt% oxygen into liquid lead-bismuth. At this oxygen concentration the structure of iron material will be maintained at about 70% in bcc crystal structure during interaction with liquid metal.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

AENET–LAMMPS and AENET–TINKER : Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials

Machine-learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular dynamics and Monte Carlo simulations, an integration of the MLPs with sampling software is needed. Here, we develop two interfaces that link the atomic energy network (ænet) MLP package with the popular sampling packages TINKER and LAMMPS. The three packages, ænet, TINKER, and LAMMPS, are free and open-source software that enable, in combination, accurate simulations of large and complex systems with low computational cost that scales linearly with the number of atoms. Scaling tests show that the parallel efficiency of the ænet–TINKER interface is nearly optimal but is limited to shared-memory systems. The ænet–LAMMPS interface achieves excellent parallel efficiency on highly parallel distributed memory systems and benefits from the highly optimized neighbor list implemented in LAMMPS. We demonstrate the utility of the two MLP interfaces for two relevant example applications: the investigation of diffusion phenomena in liquid water and the equilibration of nanostructured amorphous battery materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Nonintrusive Uncertainty Quantification of Computational Fluid Dynamics Simulations of a Bench-Scale Fluidized-Bed Gasifier

Uncertainty quantification (UQ) analysis is increasingly becoming one of the major requirements of simulation-based engineering to assess the confidence in the results and make better-informed decisions based on the insight derived from the simulations. In an earlier study, Bayesian UQ analysis was applied to existing bench-scale fluidized-bed gasifier experiment results. In the current study, a series of simulations were carried over with the open-source computational fluid dynamics software MFiX to reproduce the experimental conditions, where three operating factors, i.e., coal flow rate, coal particle diameter, and steam-to-oxygen ratio, were systematically varied to understand their effect on the syngas composition. Bayesian UQ analysis was this time performed on the numerical results for comparison purposes. This is part of ongoing research efforts to explore the applicability of advanced UQ methods and processes such as Bayesian methods for large-scale complex multiphase flow simulations. As part of Bayesian UQ analysis, a global sensitivity analysis was performed based on the simulation results, which shows that the predicted syngas composition is strongly affected not only by the steam-to-oxygen ratio (which was observed in experiments as well) but also by variation in the coal flow rate and particle diameter (which was not observed in experiments). The carbon monoxide mole fraction is underpredicted at lower steam-to-oxygen ratios and overpredicted at higher steam-to-oxygen ratios. The opposite trend is observed for the carbon dioxide mole fraction. These discrepancies are attributed to either excessive segregation of the phases that leads to the fuel-rich or -lean regions or alternatively the selection of reaction models, where different reaction models and kinetics can lead to different syngas compositions throughout the gasifier.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Micro-beam bending of FCC bicrystals: A comparison between defect dynamics simulations and experiments

To understand the role of the grain boundary (GB) in plasticity at small scale, a concurrently coupled mesoscale plasticity model was developed to simulate micro-bending of bicrystalline micron-sized beams. By coupling dislocation dynamics (DD) with a finite element model (FEM), a novel defect dynamics model provides the means to investigate intricate interactions between dislocations and GBs under various loading conditions. Our simulations of micro-bending agree well with corresponding micro-bending experiments, and they show that mechanical response of bicrystals could have not only hardening but also softening depending on the characters of the GB. In addition, changing the location of the GB in the microbeams results in different mechanical responses; GBs located at the neutral plane show softening compared to single crystals, while inclined GBs located halfway along the length of the beam show little effect. In conclusion, simulation results could provide a clear picture on detailed dislocation-GB interactions, and quantitative resolved shear stress analysis supplemented by dislocation density distribution is used to analyze the mechanical response of bicrystalline samples.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effects of Frothers and Oil at Saltwater–Air Interfaces for Oil Separation: Molecular Dynamics Simulations and Experimental Measurements

Separating oil from saltwater is a process relevant to some industries and may be aided by bubble and froth generation. Simulating saltwater–air interfaces adsorbed with surfactants and oil molecules can assist in understanding froth stability to improve separation. Here, combining with surface tension experimental measurements, in this work we employ molecular dynamics with a united-atom force field to linear alkane oil and three surfactant frothers, methyl isobutyl carbinol (MIBC), terpineol, and ethyl glycol butyl ether (EGBE), to investigate their synergistic behaviors for oil separation. The interfacial phenomena were measured for a range of frother surface coverages on saltwater. Density profiles of the hydrophilic and hydrophobic portions of the frothers show an expected orientation of alcohol groups adsorbing to the polar water. A decrease in surface tension with increasing surface coverage of MIBC and terpineol was observed and reflected in experiments where the frother concentration increased. Relations between surface coverage and bulk concentration were observed by comparing the surface tension decreases. Additionally, a range of oil surface coverages was explored when the interface has a thin layer of adsorbed frother molecules. Finally, the obtained results indicate that an increase in surface coverage of oil molecules led to an increase in surface tension for all frother types and the pair correlation functions depicted MIBC and terpineol as having higher distributions with water at closer distances than with oil.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling’s iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filtering small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Ionic transport in electrostatic Janus Membranes. An explicit solvent molecular dynamic simulation.

Janus –or two-sided, charged membranes offer promise as ionic current rectifiers. In such systems, pores consisting of two regions of opposite charge can be used to generate a current from a gradient in salinity. The efficiency of nanoscale Janus pores increases dramatically as their diameter becomes smaller. However, little is known about the underlying transport processes, particularly under experimentally accessible conditions. In this work, we examine the molecular basis for rectification in Janus nanopores using an applied electric field. Molecular simulations with explicit water and ions are used to examine the structure and dynamics of all molecular species in aqueous electrolyte solutions. For several macroscopic observables, the results of such simulations are consistent with experimental observations on asymmetric membranes. Our analysis reveals a number of previously unknown features, including a pronounced local re-orientation of water molecules in the pores, and a segregation of ionic species that has not been anticipated by previously reported continuum analyses of Janus pores. Using these insights, a model is proposed for ionic current rectification in which electric leakage at pore entrance controls net transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Improved Modeling of Peptide-Protein Binding Through Global Docking and Accelerated Molecular Dynamics Simulations

We find that peptides mediate up to 40% of known protein-protein interactions in higher eukaryotes and play a key role in cellular signaling, protein trafficking, immunology, and oncology. However, it is challenging to predict peptide-protein binding with conventional computational modeling approaches, due to slow dynamics and high peptide flexibility. Here, we present a prototype of the approach which combines global peptide docking using ClusPro PeptiDock and all-atom enhanced simulations using Gaussian accelerated molecular dynamics (GaMD). For three distinct model peptides, the lowest backbone root-mean-square deviations (RMSDs) of their bound conformations relative to X-ray structures obtained from PeptiDock were 3.3–4.8 Å, being medium quality predictions according to the Critical Assessment of PRediction of Interactions (CAPRI) criteria. GaMD simulations refined the peptide-protein complex structures with significantly reduced peptide backbone RMSDs of 0.6–2.7 Å, yielding two high quality (sub-angstrom) and one medium quality models. Furthermore, the GaMD simulations identified important low-energy conformational states and revealed the mechanism of peptide binding to the target proteins. Therefore, PeptiDock+GaMD is a promising approach for exploring peptide-protein interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Imaging phonon dynamics with ultrafast electron microscopy: Kinematical and dynamical simulations

Ultrafast x-ray and electron scattering techniques have proven to be useful for probing the transient elastic lattice deformations associated with photoexcited coherent acoustic phonons. Indeed, femtosecond electron imaging using an ultrafast electron microscope (UEM) has been used to directly image the influence of nanoscale structural and morphological discontinuities on the emergence, propagation, dispersion, and decay behaviors in a variety of materials. Here, we describe our progress toward the development of methods ultimately aimed at quantifying acoustic-phonon properties from real-space UEM images via conventional image simulation methods extended to the associated strain-wave lattice deformation symmetries and extents. Using a model system consisting of pristine single-crystal Ge and a single, symmetric Lamb-type guided-wave mode, we calculate the transient strain profiles excited in a wedge specimen and then apply both kinematical- and dynamical-scattering methods to simulate the resulting UEM bright-field images. While measurable contrast strengths arising from the phonon wavetrains are found for optimally oriented specimens using both approaches, incorporation of dynamical scattering effects via a multi-slice method returns better qualitative agreement with experimental observations. Contrast strengths arising solely from phonon-induced local lattice deformations are increased by nearly an order of magnitude when incorporating multiple electron scattering effects. We also explicitly demonstrate the effects of changes in global specimen orientation on the observed contrast strength, and we discuss the implications for increasing the sophistication of the model with respect to quantification of phonon properties from UEM images.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm –3 or 1 atm). Simulations of the equilibrium density, radial distribution functions, self-diffusivity, the infrared spectrum, liquid dipole moments, and characterizations of the hydrogen bond network show that all three functionals have overcome the problem of the early AIMD simulations that erroneously found ambient water to be highly structured, but they differ substantially among themselves in agreement with experiment on this range of water properties. We show directly using water cluster data up through the pentamer that revPBE-D3 benefits from a cancellation of its intrinsic functional error by running classical trajectories, whereas the meta-GGA functionals are demonstrably more accurate and would require the simulation of nuclear quantum effects to realize better agreement with all cluster and condensed phase properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Electron Beam Dynamics Simulation for Electron Lenses

A test stand is under construction at CERN to study high perveance electron guns, electron beam dynamics, and electron beam diagnostics for electron lenses. It will be used to test electron guns for the Hollow Electron Lenses under consideration for beam halo control for High Luminosity LHC (CERN), and for the Space Charge Compensation at SIS18 (GSI) in the frame of the EU funded ARIES project. In order to prepare for this test stand, simulations will be presented and compared with experiments undertaken at the Fermilab (FNAL) electron lens test stand. These were conducted using a hollow electron gun, with the magnetic field configuration and beam current varied to study their effect. The impact of imperfections on the beam dynamics and overall quality of the electron beam will be discussed. A method for comparing experimental data with simulation is also presented to allow bench-marking of the computer models and simulation tools that will later be applied to the analysis of measurements performed at CERN.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential

We study a calcium aluminosilicate glass of composition (SiO{sub 2}){sub 0.60}(Al{sub 2}O{sub 3}){sub 0.10}(CaO){sub 0.30} by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials. Structural and elastic properties are analyzed and compared to available experimental data. This allows assessing the respective abilities of the potentials to produce a realistic glass. We report that, although all these potentials offer a reasonable glass structure, featuring tricluster oxygen atoms, their respective vibrational and elastic predictions differ. This allows us to draw some general conclusions about the crucial role, or otherwise, of the interaction potential in silicate systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Dynamic simulation platform to verify the performance of the reactor regulating system for a research reactor

Digital instrumentation and controls system technique is being introduced in new constructed research reactor or life extension of older research reactor. Digital systems are easy to change and optimize but the validated process for them is required. Also, to reduce project risk or cost, we have to make it sure that configuration and control functions is right before the commissioning phase on research reactor. For this purpose, simulators have been widely used in developing control systems in automotive and aerospace industries. In these literatures, however, very few of these can be found regarding test on the control system of research reactor with simulator. Therefore, this paper proposes a simulation platform to verify the performance of RRS (Reactor Regulating System) for research reactor. This simulation platform consists of the reactor simulation model and the interface module. This simulation platform is applied to I and C upgrade project of TRIGA reactor, and many problems of RRS configuration were found and solved. And it proved that the dynamic performance testing based on simulator enables significant time saving and improves economics and quality for RRS in the system test phase. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗