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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Developing reliable machine learning interatomic potential for Fe–Cr–Ni austenitic alloys

Gaining atomistic understanding of mechanical behavior of heat-resistant structural materials such as Fe–Cr–Ni-based alloys requires an approach with an accuracy close to density functional theory (DFT) that considers the intrinsic properties of the bulk lattice and important defects such as stacking faults, grain boundaries, and surfaces. This work aims to develop reliable machine learning interatomic potential (MLIAP) at cross-scale for Fe–Cr–Ni ternary alloys with a focus on the face-centered-cubic (fcc) solid solution structure. Leveraging the advantages of moment tensor potentials, which typically necessitate a relatively small training dataset and enable rapid calculations using the large-scale atomic/molecular massively parallel simulator package, we ensure the stability and accuracy of the trained potentials. Important defects such as stacking faults, grain boundaries, and surfaces for wide-range compositions are investigated. Structural, thermal, elastic, and defect properties are determined from molecular dynamics simulations comprising several thousand atoms, generated via canonical Monte Carlo simulations guided by the trained potential. The trained potential allows efficient atomic simulations of structural, thermal, and mechanical properties of fcc Fe–Cr–Ni solid solution alloys as a function of composition and temperature. Therefore, the MLIAP approach represents a major advancement from DFT calculations that are limited to small simulation sizes and traditional molecular dynamics simulations using relatively low accuracy potentials. Furthermore, this work outlines a practical foundation for further investigating the structural evolution and mechanical behavior of austenitic stainless steel and nickel-based alloys in a wide array of applications in extreme environments.

Crystal structure↗
DOE OSTI2015

Identifying the dominant interstitial complex in dilute GaAsN alloys

Significant composition-dependent incorporation of N into non-substitutional sites is often reported for dilute GaAsN alloys. To distinguish (N-N){sub As}, (N-As){sub As}, and (As{sub Ga}-N{sub As}) complexes, we compare Rutherford backscattering spectrometry and nuclear reaction analysis (NRA) spectra with Monte Carlo-Molecular Dynamics simulations along the [100], [110], and [111] directions. For the Monte Carlo simulation, we assume that (N-N){sub As} is aligned along the [111] direction, while (N-As){sub As} is aligned along the [010] direction. The measured channeling NRA spectra exhibit the highest (lowest) yield in the [111] ([100]) directions. Similar trends are observed for simulations of (N-As){sub As}, suggesting that (N-As){sub As} is the dominant interstitial complex in dilute GaAsN.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Crystal Structure and Conformational Dynamics of Pyrococcus furiosus Prolyl Oligopeptidase

Enzymes in the prolyl oligopeptidase family possess unique structures and substrate specificities that are important for their biological activity and for potential biocatalytic applications. In this work, the crystal structures of Pyrococcus furiosus (Pfu) prolyl oligopeptidase (POP) and the corresponding S477C mutant were determined to 1.9 and 2.2 Å resolution, respectively. The wild type enzyme crystallized in an open conformation, indicating that this state is readily accessible, and it contained bound chloride ions and a prolylproline ligand. These structures were used as starting points for molecular dynamics simulations of Pfu POP conformational dynamics. The simulations showed that large-scale domain opening and closing occurred spontaneously, providing facile substrate access to the active site. Movement of the loop containing the catalytically essential histidine into a conformation similar to those found in structures with fully formed catalytic triads also occurred. This movement was modulated by chloride binding, providing a rationale for experimentally observed activation of POP peptidase catalysis by chloride. Thus, the structures and simulations reported in this study, combined with existing biochemical data, provide a number of insights into POP catalysis.

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

Low-Temperature Charging Dynamics of the Ionic Liquid and Its Gating Effect on FeSe 0.5 Te 0.5 Superconducting Films

Ionic liquids (ILs) have been investigated extensively because of their unique ability to form the electric double layer (EDL), which induces high electrical field. For certain materials, low-temperature IL charging is needed to limit the electrochemical etching. Here, we report our investigation of the low-temperature charging dynamics in two widely used ILs—DEME-TF 2 N and C4mim-TF 2 N. Results show that the formation of the EDL at ~220 K requires several hours relative to milliseconds at room temperature, and an equivalent voltage V e is introduced as a measure of the EDL formation during the biasing process. Here, the experimental observation is supported by molecular dynamics simulation, which shows that the dynamics are logically a function of gate voltage, time, and temperature. To demonstrate the importance of understanding the charging dynamics, a 140 nm thick FeSe 0.5 Te 0.5 film was biased using the DEME IL, showing a tunable T c between 18 and 35 K. Notably, this is the first observation of the tunability of the T c in thick film FeSe 0.5 Te 0.5 superconductors.

2D materials↗
DOE OSTI2015

Coupling indoor airflow, HVAC, control and building envelope heat transfer in the Modelica Buildings library

Here, this paper describes a coupled dynamic simulation of an indoor environment with heating, ventilation, and air conditioning (HVAC) systems, controls and building envelope heat transfer. The coupled simulation can be used for the design and control of ventilation systems with stratified air distributions. Those systems are commonly used to reduce building energy consumption while improving the indoor environment quality. The indoor environment was simulated using the fast fluid dynamics (FFD) simulation programme. The building fabric heat transfer, HVAC and control system were modelled using the Modelica Buildings library. After presenting the concept, the mathematical algorithm and the implementation of the coupled simulation were introduced. The coupled FFD–Modelica simulation was then evaluated using three examples of room ventilation with complex flow distributions with and without feedback control. Lastly, further research and development needs were also discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase

Catechol O-methyltransferase (COMT) is a SAM- and Mg 2+ -dependent methyltransferase that regulates neurotransmitters through methylation. Simulations and experiments have identified divergent catecholamine substrate orientations in the COMT active site: molecular dynamics simulations have favored a monodentate coordination of catecholate substrates to the active site Mg 2+ , and crystal structures instead preserve bidentate coordination along with short (2.65 Å) methyl donor-acceptor distances. We carry out longer dynamics (up to 350 ns) to quantify interconversion between bidentate and monodentate binding poses. We provide a systematic determination of the relative free energy of the monodentate and bidentate structures in order to identify whether structural differences alter the nature of the methyl transfer mechanism and source of enzymatic rate enhancement. We demonstrate that the bidentate and monodentate binding modes are close in energy but separated by a 7 kcal/mol free energy barrier. Analysis of interactions in the two binding modes reveals that the driving force for monodentate catecholate orientations in classical molecular dynamics simulations is derived from stronger electrostatic stabilization afforded by alternate Mg 2+ and surrounding ligands is permitted. SQM/MM free energy barriers for methyl transfer from bidentate and monodentate catecholate configurations are comparable at around 21–22 kcal/mol, in good agreement with experiment (18–19 kcal/mol). Overall, the work suggests that both binding poses are viable for methyl transfer, and accurate descriptions of charge transfer and electrostatics are needed to provide balanced relative barriers when multiple binding poses are accessible, for example in other transferases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Integrated dynamic analysis simulation of space stations with controllable solar arrays (supplemental data and analyses)

Space station and solar array data and the analyses which were performed in support of the integrated dynamic analysis study. The analysis methods and the formulated digital simulation were developed. Control systems for space station altitude control and solar array orientation control include generic type control systems. These systems have been digitally coded and included in the simulation.

Heinrichs, J. A.↗
DOE OSTI2025

Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition

Supercritical fluids (SCFs) have attracted significant attention as solvents for chemical reactions due to their unique properties, such as high diffusivity, low viscosity, and tunable solvation properties. These properties profoundly influence reaction kinetics and are often attributed to the formation of molecular clusters within SCFs. To study the effect of supercritical solvent on chemical reactivity and dynamics of reactions, one needs to understand the dynamics of clusters in supercritical fluid. Extensive experiments on the photodissociation and recombination of iodine in supercritical fluids served as a model system for understanding these effects. Experimental studies have been complemented by theoretical and computational investigations, which mostly employ Monte Carlo or empirical molecular dynamics simulations. However, computational studies using non-reactive force fields and ab initio approaches present challenges in capturing reactive processes at larger scales within supercritical fluids. Here, in this work, we developed the ReaxFF parameters by training against quantum mechanics data. ReaxFF reactive force field based molecular dynamics simulations were performed, studying the dynamics of a xenon solvent and cage effect at different thermodynamic conditions for the iodine recombination reaction. We show that the conditions near the critical point are the optimal conditions to study the cage effect. We show that the average lifetime of xenon clusters ranging between 5 and 11 ps is comparable to iodine geminate recombination. Our simulation results of iodine recombination in xenon solvent demonstrate the higher probability of iodine molecule formation in the presence of xenon clusters. Finally, we show that the supercritical condition exhibits the highest recombination rate for iodine atoms.

Cage effect↗
DOE OSTI2017

The Structure of Liquid and Amorphous Hafnia

Understanding the atomic structure of amorphous solids is important in predicting and tuning their macroscopic behavior. Here, we use a combination of high-energy X-ray diffraction, neutron diffraction, and molecular dynamics simulations to benchmark the atomic interactions in the high temperature stable liquid and low-density amorphous solid states of hafnia. The diffraction results reveal an average Hf–O coordination number of ~7 exists in both the liquid and amorphous nanoparticle forms studied. The measured pair distribution functions are compared to those generated from several simulation models in the literature. We have also performed ab initio and classical molecular dynamics simulations that show density has a strong effect on the polyhedral connectivity. The liquid shows a broad distribution of Hf–Hf interactions, while the formation of low-density amorphous nanoclusters can reproduce the sharp split peak in the Hf–Hf partial pair distribution function observed in experiment. The agglomeration of amorphous nanoparticles condensed from the gas phase is associated with the formation of both edge-sharing and corner-sharing HfO6,7 polyhedra resembling that observed in the monoclinic phase.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Molecular Dynamics Investigation of the Relaxation Mechanism of Entangled Polymers after a Large Step Deformation

The chain retraction hypothesis of the tube model for nonlinear polymer rheology has been challenged by the recent small-angle neutron scattering (SANS) experiment. In this study, we further examine the microscopic relaxation mechanism of entangled polymer melts after a large step uniaxial extension by using large-scale molecular dynamics simulation. We show that the unique structural features associated with the chain retraction mechanism of the tube model are absent in our simulations, in agreement with the previous experimental results. In contrast to SANS experiments, molecular dynamics simulations allow us to accurately and unambiguously determine the evolution of the radius of gyration tensor of a long polymer chain after a large step deformation. Contrary to the prediction of the tube model, our simulations reveal that the radius of gyration in the perpendicular direction to stretching increases monotonically toward its equilibrium value throughout the stress relaxation. These results provide a critical step in improving our understanding of nonlinear rheology of entangled polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Sr-induced dipole scatter in Ba x Sr 1– x TiO 3 : Insights from a transferable-bond valence-based interatomic potential

In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieve an atomistic description of ferroelectric and dielectric phenomena is classical molecular dynamics simulations. Previously, we have shown that interatomic potentials based on the bond valence molecular dynamics method can be used to study structural phase transitions, ferroelectric domain nucleation, and domain wall migration in several perovskite oxides and fixed-composition binary and ternary alloys. Most modern devices, however, use variable-composition perovskite oxide alloys such as Ba x Sr 1– x TiO 3 (BST). Here, we extend our bond valence approach to BST solid solutions and, in so doing, show that the potential parameters for each element are transferable between materials with different x . Using this potential, we perform bond valence molecular dynamics simulations investigating the temperature and composition dependence of the lattice constants, Ti displacements, and ferroelectric polarization of BST and find that our predictions match experiments and first-principles theory. Additionally, based on a detailed analysis of local dipole distributions in rhombohedral BST, we demonstrate that substitution of Sr for Ba scrambles dipoles, reduces global polarization, and enhances the order-disorder character of the ferroelectric-paraelectric phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Systematic coarse-graining in nucleation theory

In this work, we show that the standard method to obtain nucleation rate-predictions with the aid of atomistic Monte Carlo simulations leads to nucleation rate predictions that deviate 3 − 5 orders of magnitude from the recent brute-force molecular dynamics simulations [Diemand et al., J. Chem. Phys. 139, 074309 (2013)] conducted in the experimental accessible supersaturation regime for Lennard-Jones argon. We argue that this is due to the truncated state space the literature mostly relies on, where the number of atoms in a nucleus is considered the only relevant order parameter. We here formulate the nonequilibrium statistical mechanics of nucleation in an extended state space, where the internal energy and momentum of the nuclei are additionally incorporated. We show that the extended model explains the lack in agreement between the molecular dynamics simulations by Diemand et al. and the truncated state space. We demonstrate additional benefits of using the extended state space; in particular, the definition of a nucleus temperature arises very naturally and can be shown without further approximation to obey the fluctuation law of McGraw and LaViolette. In addition, we illustrate that our theory conveniently allows to extend existing theories to richer sets of order parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A generalized transport-velocity formulation for smoothed particle hydrodynamics

The standard smoothed particle hydrodynamics (SPH) method suffers from tensile instability. In fluid-dynamics simulations this instability leads to particle clumping and void regions when negative pressure occurs. In solid-dynamics simulations, it results in unphysical structure fragmentation. In this work the transport-velocity formulation of Adami et al. (2013) is generalized for providing a solution of this long-standing problem. Other than imposing a global background pressure, a variable background pressure is used to modify the particle transport velocity and eliminate the tensile instability completely. Furthermore, such a modification is localized by defining a shortened smoothing length. The generalized formulation is suitable for fluid and solid materials with and without free surfaces. The results of extensive numerical tests on both fluid and solid dynamics problems indicate that the new method provides a unified approach for multi-physics SPH simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Transformation-induced plasticity in bulk metallic glass composites evidenced by in-situ neutron diffraction

Transformation-induced plasticity in a strain-softening amorphous matrix consisting of austenite B2 phase was studied by in-situ neutron diffraction, coupled with molecular dynamic simulation. It was found that the martensitic transformation from B2 to B19' upon loading commenced at the macroscopic yielding which increased with the decrease of the fraction of the parent austenite B2 phase, and the threshold lattice strain for the martensitic transformation is almost the same in different samples, suggesting that the martensitic transformation in the current glassy matrix is strain-controlled. Analysis of load partition and strain accommodation unveiled that B2 has elastic anisotropy, and the desirable elastic match between B2 and the amorphous matrix ensures a good cooperative deformation. Additionally, molecular dynamic simulation revealed that atoms at the interface between B2 and the amorphous matrix deviated from the standard B2 lattices and acted as nucleation site for the martensitic transformation, eventually giving rise to the strain-controlled martensitic transformation. Our findings provide new insights into the mechanism of phase transformation-mediated plasticity at the microscopic level, and have useful implications for developing novel, high-performance bulk metallic glass composites.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Molecular dynamics study of the mechanical loss in amorphous pure and doped silica

Gravitational wave detectors and other precision measurement devices are limited by the thermal noise in the oxide coatings on the mirrors of such devices. We have investigated the mechanical loss in amorphous oxides by calculating the internal friction using classical, atomistic molecular dynamics simulations. We have implemented the trajectory bisection method and the non-local ridge method in the DL-POLY molecular dynamics simulation software to carry out those calculations. These methods have been used to locate the local potential energy minima that a system visits during a molecular dynamics trajectory and the transition state between any two consecutive minima. Using the numerically calculated barrier height distributions, barrier asymmetry distributions, relaxation times, and deformation potentials, we have calculated the internal friction of pure amorphous silica and silica mixed with other oxides. The results for silica compare well with experiment. Finally, we use the numerical calculations to comment on the validity of previously used theoretical assumptions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

FACETS Dynamical Downscaling Simulations over North America by the CAM-MPAS Variable-Resolution Model

Comprehensive assessment of climate datasets created by statistical or dynamical models is important for effectively communicating model projection and associated uncertainty to stakeholders and decision-makers. The Department of Energy FACETS project aims to foster such communication through development of metrics and their demonstration on a hierarchy of downscaled climate datasets to quantify aspects of climate change projections that are credible, particularly for supporting decisions related to the energy-water-land nexus. As a part of this effort, we have produced a regional climate dataset using the Model for Prediction Across Scales coupled to the Community Atmosphere Model (CAM-MPAS). This global modeling framework is configured with variable-resolution meshes featuring higher resolutions over North America, as well as quasi-uniform resolution meshes across the globe. The variable-resolution configurations allow fine-scale features to be better resolved inside the refinement and interact with global-scale circulations. The dataset includes multiple uniform- (240km and 120km) and variable-resolution (200-50km, 100-25km, and 46-12km) simulations that are designed to be compatible with other regional climate simulations that contribute to the hierarchy of downscaled climate datasets of the project. Furthermore, the dataset consists of simulations for both the present-day (1989-2010) and future (2079-2100) climate and post-processing of the model output has been coordinated across the project for consistency to facilitate common analysis across the hierarchy of datasets. Altogether, this CAM-MPAS model dataset provides a unique opportunity to assess the influence of resolutions and modeling framework on model credibility and climate change projection.

Sakaguchi, Koichi↗