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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Hugoniot properties of porous stainless steel: Insights from molecular dynamics simulations

Here, we present a systematic study of Hugoniot properties of porous 316L stainless steel using both a simple interpolation scheme and direct shock simulations in order to probe pore collapse kinetics as well as final thermodynamic states. Both methods indicate that equilibrated Hugoniot properties depend on pore density only and not on the pore distribution or size. We then create a simple porous equation of state model that is shown to be accurate for a range of validation data. This allows us to extend our simulations to make direct comparison to experimental data that have generally significantly larger system sizes and durations. In addition, our direct shock simulations indicate that the relaxation time after hotspot formation is system size dependent and can reach nanosecond timescales for the largest pores investigated in our study, thereby possibly having a measurable effect on fast dynamic loading experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dynamic Simulation Modeling and Control of a Desiccant Assisted Direct-expansion Air Handling Unit

Desirable built environments demand simultaneous regulation of thermal comfort and indoor air quality (IAQ) with energy-efficient operation of heating, ventilation and air conditioning (HV AC) systems, which involves controls of temperature, humidity and airborne contaminants simultaneously. This paper presents the efforts of dynamic modeling and initial development control strategy for a desiccant-assisted multi-functional air handling unit (AHU) coupled with a direct-expansion rooftop unit (RTU) system, which aims to achieve multiple functions for indoor environment conditioning with energy efficient control. The RTU-AHU system includes a desiccant wheel for dehumidification and a conceptual direct air capture (DAC) filtering device for CO2 regulation. A Modelica-based dynamic model is developed for this conceptual system, and a simple decentralized control strategy is designed, which combines a differential-enthalpy based AHU return-air ratio control, a demand-controlled ventilation, and supply-air temperature humidity control via the RTU and DW controls. The proposed control method is evaluated with the Modelica simulation model for a selected set of scenarios

Pan, Chao↗
DOE OSTI2021

Unfolding bovine α-lactalbumin with T-jump: Characterizing disordered intermediates via time-resolved x-ray solution scattering and molecular dynamics simulations

The protein folding process often proceeds through partially folded transient states. Therefore, a structural understanding of these disordered states is crucial for developing mechanistic models of the folding process. Characterization of unfolded states remains challenging due to their disordered nature, and incorporating multiple methods is necessary. Combining the time-resolved x-ray solution scattering (TRXSS) signal with molecular dynamics (MD), we are able to characterize transient partially folded states of bovine α-lactalbumin, a model system widely used for investigation of molten globule states, during its unfolding triggered by a temperature jump. We track the unfolding process between 20 μs and 70 ms and demonstrate that it passes through three distinct kinetic states. The scattering signals associated with these transient species are then analyzed with TRXSS constrained MD simulations to produce protein structures that are compatible with the input signals. Without utilizing any experimentally extracted kinetic information, the constrained MD simulation successfully drove the protein to an intermediate molten globule state; signals for two later disordered states are refined to terminal unfolded states. From our examination of the structural characteristics of these disordered states, we discuss the implications disordered states have on the folding process, especially on the folding pathway. Finally, we discuss the potential applications and limitations of this method.

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

First-principles molecular dynamics simulation of the Ca 2 UO 2 (CO 3 ) 3 complex in water

Recent experiments have shown that the neutral Ca 2 UO 2 (CO 3 ) 3 complex is the dominant species of uranium in many uranyl-containing streams. However, the structure and solvation of such a species in water has not been investigated from first principles. Herein we present a first principles molecular dynamics perspective of the Ca 2 UO 2 (CO 3 ) 3 complex in water based on density functional theory and Born–Oppenheimer approximation. We find that the Ca 2 UO 2 (CO 3 ) 3 complex is very stable in our simulation timeframe for three different concentrations considered and that the key distances from our simulation are in good agreement with the experimental data from extended X-ray absorption fine structure (EXAFS) spectroscopy. More important, we find that the two Ca ions bind differently in the complex, as a result of the hydrogen-bonding network around the whole complex. Furthermore, this finding invites confirmation from time-resolved EXAFS and has implications in understanding the dissociative equilibrium of the Ca 2 UO 2 (CO 3 ) 3 complex in water.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Tasting nuclear pasta made with classical molecular dynamics simulations

Nuclear clusters or voids in the inner crust of neutron stars were predicted to have various shapes collectively nicknamed nuclear pasta. Furthermore, the recent review by López, Dorso and Frank summarized their systematic investigations into properties especially the morphological and thermodynamical phase transitions of the nuclear pasta within a Classical Molecular Dynamics model, providing further stimuli to find more observational evidences of the predicted nuclear pasta in neutron stars.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Molecular dynamics simulations of radiation response of $\mathrm{LiAlO_2}$ and $\mathrm{LiAl_5O_8}$

Here, we report the findings of a computational investigation of defect production and migration in two lithium aluminate ceramics: LiAlO 2 and LiAl 5 O 8 . Although the first ceramic, LiAlO 2 has been widely investigated computationally, especially via molecular dynamics (MD), there have been no MD studies done on LiAl 5 O 8 up to date, due to the lack of interatomic potentials for this system. This work implemented an existing set of Li-Al-O coulombic and Buckingham potential parameters for the LiAl 5 O 8 system from the literature, followed by validating it based on experimental values of density, crystallinity, bond lengths and melting point. The Li + diffusion in the two ceramics was examined and was found to be one order of magnitude slower in LiAl 5 O 8 (D 0 = 3.17 x 10 -11 m 2 /s) as compared to that in LiAlO 2 (D 0 = 4.02 x 10 -10 m 2 /s) at 600 K. The lithium vacancy migration barrier of 4.15 eV in LiAl 5 O 8 was more than three times that in LiAlO 2 (1.31 eV) possibly due to stronger ordering in the Li-O 6 octahedra of LiAl 5 O 8 than in Li-O 4 tetrahedra of LiAlO 2 . The Li displacement threshold energy (E d ) in LiAl 5 O 8 was found to have a median value of 68 eV which is much higher than that in LiAlO 2 (40 eV). The greater E d for Li signifies a lower likelihood for defect formation and clustering and thus lower tendency for amorphization in LiAl 5 O 8 . The presented results show the difference in defect dynamics in the two ceramics that may help us understand the susceptibility of the two ceramics to amorphization caused by irradiation.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Large-Scale Computational Fluid Dynamics Simulations of Aerospace Configurations on the Frontier Exascale System

Over the past fifteen years, the high performance computing landscape has undergone a seismic shift in both hardware and software paradigms, which has been necessary to realize a 1000× leap in computational performance while meeting stringent constraints on power consumption. A historical overview of a long-term research effort aimed at addressing these challenges within the context of a commonly-used aerospace computational fluid dynamics (CFD) application is presented. Details of the current implementation as they relate to the new era of exascale-relevant hardware architectures and programming models are described. Two large-scale simulations of aerospace configurations are performed using the entire Frontier exascale system, currently ranked as the most powerful supercomputing system in the world. The effort serves to address a 2024 milestone posed a decade ago by the seminal CFD Vision 2030 Study.

Eric J Nielsen↗
DOE OSTI2020

Cluster dynamics simulation of xenon diffusion during irradiation in UO 2

Diffusion of fission gas in UO 2 nuclear fuel impacts several important performance metrics, such as fission gas release, swelling, and thermal conductivity. Current empirical models of fission gas release have significant uncertainty, some of which derives from the bulk diffusion rate and its dependence on, for example, fuel chemistry and irradiation. In this work, we have applied the previously-developed Free Energy Cluster Dynamics (FECD) methodology in the code Centipede to calculate xenon cluster concentrations in UO 2 under intrinsic (high temperature) and irradiation-enhanced (intermediate temperature) conditions in order to develop a model of the xenon diffusion coefficient based on the atomic scale mechanisms responsible for transport. While the diffusion mechanism for xenon in UO 2 is adequately described by the Xe + U 2 O vacancy cluster for intrinsic conditions, a similar process is not capable of capturing measured in-pile fission gas diffusivity at intermediate temperatures. Therefore, a different diffusion mechanism must dominate under this regime. Using calculated atomistic data, we have shown that irradiation-enhanced diffusion at intermediate temperatures occurs via the larger Xe + U 4 O y vacancy clusters, which have lower migration barriers and increase in concentration by several orders of magnitude compared to intrinsic conditions. This mechanism is enabled by the increased uranium vacancy concentration under irradiation due to Frenkel pair production. In addition, the fast migration of uranium interstitials with two attached oxygen interstitials lowers the total uranium interstitial concentration through reactions with sinks. This allows the extended defects, such as Xe + U 4 O y vacancy clusters, to maintain high concentrations by limiting annihilation with attached vacancies. Furthermore, predictions using the Xe + U 4 O y diffusion mechanism are in good agreement with experiment, albeit with some differences in the Arrhenius slope, which we believe may be related to either experimental or model parameter uncertainty. Lastly, an analytical expression suitable for application in fuel performance simulations was derived to capture the predictions of the Centipede simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Neutron Scattering of Residual Hydrogen in 1,4-Dioxane-D8 Liquid. Understanding Measurements with Molecular Dynamics Simulations

That incoherent scattering from protiated molecular liquids adds a constant background to the measured scattering intensity is well known, but less appreciated is the fact that coherent scattering is also induced by the presence of hydrogen in a deuterated liquid. In fact, the scattering intensity can be very sensitive, in the small-q region, with respect to the amounts and distribution of residual H in the system. We used 1,4-dioxane liquid to demonstrate that the partial structure factors of the HD and DD atom pairs contribute significantly to inter-molecular scattering and that uncertainty in the extent of deuteration account for discrepancies between simulations and measurements. Both contributions to uncertainty have similar magnitudes: scattering interference of the hydrogen-deuterium pair, and complementary interference from the deuterium-deuterium pair by virtue of chemical inhomogeneity. This situation arises in practice since deuteration of liquids is often 99% or less. A combined experimental and extensive computational study of static thermal neutron scattering of 1,4-dioxane demonstrates the foregoing. We show, through simulations, that the reason for the differences is the content of protiated dioxane (vendors quote 1%). We estimate that up to 5% (at 298K and at 343K) protiated mole fraction may be involved in generating the scattering differences. Finally, we find that the particular distribution of hydrogen in the protiated molecules affects the results significantly; here we considered molecules to be either fully protiated or fully deuterated. This scenario best reconciles the computational and experimental results, and leads us to speculate that the deuteration synthesis process tends to leave a molecule either fully deuterated or fully protiated. Although we have used 1,4-dioxane as a model liquid, the effects described in this study extend to similar liquids and similar systematic experimental/computational studies can be performed to either understand measurements or calibrate/validate molecular dynamics models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Origin of short- and medium-range order in supercooled liquid Ge 3 Sb 2 Te 6 from ab initio molecular dynamics simulations

Phase-change materials such as Ge–Sb–Te compounds have attracted much attention due to their potential value in electrical data storage. In contrast to the amorphous and crystalline phases, supercooled liquids are far from being deeply understood despite their inevitable role in both amorphization and crystallization processes. To this end, we have studied the dynamics properties and structural characteristics of liquid and supercooled liquid Ge 3 Sb 2 Te 6 during the fast cooling process. As the temperature decreases, chemical bonds become more homogeneous, but coordination numbers of Ge, Sb and Te atoms change very little. Meanwhile, the structural order of short-range configuration is obviously enhanced. Further studies suggest that Ge-centered, Sb-centered and Te-centered configurations change to the more ordered defective octahedrons mainly by adjusting the bond-angle relationship and bond length, rather than just by changing the coordination environment. It is the more ordered octahedrons that promote the formation of medium-range order. Our findings provide a deep insight into the origin of local structural order in supercooled liquid Ge 3 Sb 2 Te 6 , which is of great importance for the comprehensive understanding of amorphization and crystallization processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Elucidating Lithium Transport Mechanisms in Disordered LiF from Machine-Learning Molecular Dynamics Simulations

Lithium fluoride (LiF) is a ubiquitous component of solid- and cathode–electrolyte interphases, yet its functional role remains unclear under the structural and chemical heterogeneity typical of cycling batteries. Here, we systematically quantify how structural disorder, off-stoichiometry, and strain govern Li-ion transport in LiF. Using a machine-learning potential to enable extensive molecular-dynamics sampling, we compare crystalline and amorphous LiF, Li 0.95 F, and LiF 0.95 , and evaluate the impact of small homogeneous deformations. Defect-free crystalline LiF is effectively ion-blocking at 300−500 K, whereas amorphization generates free-volume–assisted percolation pathways that facilitates Li-ion diffusion. At elevated temperatures, thermodynamically driven crystallization disrupts these pathways, leading to non-Arrhenius behavior. In crystalline phases, Li deficiency activates vacancy-mediated diffusion, while in amorphous LiF, transport is governed primarily by network connectivity. Strain is found to have only a marginal effect on Li mobility in both crystalline and amorphous structures.

Batteries↗
DOE OSTI2025

Quasiclassical sampling and Wigner sampling of initial vibrational coordinates and momenta for polyatomic molecules in Monte Carlo molecular dynamics simulations

In a quasiclassical trajectory simulation, the vibrational modes are initialised with quantised vibrational energies, but vibrational phases are sampled by Monte Carlo. This requires an algorithm to assign coordinates and momenta to the various atoms. In this work, we present two methods for implementing this for nonrotating polyatomic molecules, namely, fixed-energy vibrational-state-selected initial conditions and thermal initial conditions. We also present a method for initiating classical trajectories with a ground-state Wigner distribution. These vibrational treatments are sufficient to initialise trajectories for unimolecular processes, and we also show how they can be applied to simulate bimolecular collision processes. The treatments of unimolecular and bimolecular collision processes are available in two Python codes called wigner_state_selected.py and bimolecular_collision.py, respectively, which will generate initial condition files that are recognisable by the SHARC and SHARC-MN computer programs for dynamics calculations. Both codes are available as standalone programs, as well as being included in SHARC-MN, and they will be included in future versions of SHARC. Here, the methods implemented in these codes are mostly also available in the ANT computer program, and those that are not available in ANT will be incorporated in future versions of ANT.

Wigner distribution↗
DOE OSTI2014

Anharmonic lattice dynamics of Ag2O studied by inelastic neutron scattering and first-principles molecular dynamics simulations

Inelastic neutron scattering measurements on silver oxide (Ag2O) with the cuprite structure were performed at temperatures from 40 to 400 K, and Fourier transform far-infrared spectra were measured from 100 to 300 K. The measured phonon densities of states and the infrared spectra showed unusually large energy shifts with temperature, and large linewidth broadenings. First principles molecular dynamics (MD) calculations were performed at various temperatures, successfully accounting for the negative thermal expansion (NTE) and local dynamics. Using the Fourier-transformed velocity autocorrelation method, the MD calculations reproduced the large anharmonic effects of Ag2O, and were in excellent agreement with the neutron scattering data. The quasiharmonic approximation (QHA) was less successful in accounting for much of the phonon behavior. The QHA could account for some of the NTE below 250 K, although not at higher temperatures. Strong anharmonic effects were found for both phonons and for the NTE. The lifetime broadenings of Ag2O were explained by anharmonic perturbation theory, which showed rich interactions between the Ag-dominated modes and the O-dominated modes in both up- and down-conversion processes.

Lan, Tian↗