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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Calibration and validation of a spar-type floating offshore wind turbine model using the FAST dynamic simulation tool

In this study, high-quality computer simulations are required when designing floating wind turbines because of the complex dynamic responses that are inherent with a high number of degrees of freedom and variable metocean conditions. In 2007, the FAST wind turbine simulation tool, developed and maintained by the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL), was expanded to include capabilities that are suitable for modeling floating offshore wind turbines. In an effort to validate FAST and other offshore wind energy modeling tools, DOE funded the DeepCwind project that tested three prototype floating wind turbines at 1/50 th scale in a wave basin, including a semisubmersible, a tension-leg platform, and a spar buoy. This paper describes the use of the results of the spar wave basin tests to calibrate and validate the FAST offshore floating simulation tool, and presents some initial results of simulated dynamic responses of the spar to several combinations of wind and sea states. Wave basin tests with the spar attached to a scale model of the NREL 5-megawatt reference wind turbine were performed at the Maritime Research Institute Netherlands under the DeepCwind project. This project included free-decay tests, tests with steady or turbulent wind and still water (both periodic and irregular waves with no wind), and combined wind/wave tests. The resulting data from the 1/50th model was scaled using Froude scaling to full size and used to calibrate and validate a full-size simulated model in FAST. Results of the model calibration and validation include successes, subtleties, and limitations of both wave basin testing and FAST modeling capabilities.

17 WIND ENERGY↗
DOE OSTI2020

Dynamic Simulation Technoeconomic Model for Power Generation

Sandia National Laboratories has built and successfully tested a dynamic simulation technoeconomic model of the Palo Verde Generating Station that is now being updated to help other US power plants improve operations. Palo Verde, located west of Phoenix, Arizona, is the largest electricity generator in the US at 4 GW. Palo Verde uses — 60 million gallons per day of treated wastewater from Phoenix to cool reactors, and disposes of blowdown in evaporation ponds. The model built for Palo Verde numerically evaluates the economic impact of changing, for example, alternative cooling technologies, water usage and treatment, and influent water chemistry, and is based on detailed accounting of mass, energy, and cash flows.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

Molecular Dynamics Simulations of Tri-n-butyl-phosphate/n-Dodecane Mixture: Thermophysical Properties and Molecular Structure

Molecular dynamics simulations of tri-n-butyl-phosphate (TBP)/n-dodecane mixture in the liquid phase have been carried out using two recently developed TBP force field models (J. Phys. Chem. B 2012, 116, 305) in combination with the all-atom optimized potentials for liquid simulations (OPLS-AA) force field model for n-dodecane. Specifically, the electric dipole moment of TBP, mass density of the mixture, and the excess volume of mixing were computed with TBP mole fraction ranging from 0 to 1. It is found that the aforementioned force field models accurately predict the mass density of the mixture in the entire mole fraction range. Commensurate with experimental measurements, the electric dipole moment of the TBP was found to slightly increase with the mole fraction of TBP in the mixture. Also, in accord with experimental data, the excess volume of mixing is positive in the entire mole fraction range, peaking at TBP mole fraction range 0.3 0.5. Finally, a close examination of the spatial pair correlation functions between TBP molecules, and between TBP and n-dodecane molecules, revealed formation of TBP dimers through self-association at close distance, a phenomenon with ample experimental evidence.

de Almeida, Valmor F↗
DOE OSTI2022

Molecular Dynamics Simulation and Cryo-Electron Microscopy Investigation of AOT Surfactant Structure at the Hydrated Mica Surface

Structural properties of the anionic surfactant dioctyl sodium sulfosuccinate (AOT or Aerosol-OT) adsorbed on the mica surface were investigated by molecular dynamics simulation, including the effect of surface loading in the presence of monovalent and divalent cations. The simulations confirmed recent neutron reflectivity experiments that revealed the binding of anionic surfactant to the negatively charged surface via adsorbed cations. At low loading, cylindrical micelles formed on the surface, with sulfate head groups bound to the surface by water molecules or adsorbed cations. Cation bridging was observed in the presence of weakly hydrating monovalent cations, while sulfate groups interacted with strongly hydrating divalent cations through water bridges. The adsorbed micelle structure was confirmed experimentally with cryogenic electronic microscopy, which revealed micelles approximately 2 nm in diameter at the basal surface. At higher AOT loading, the simulations reveal adsorbed bilayers with similar surface binding mechanisms. Adsorbed micelles were slightly thicker (2.2–3.0 nm) than the corresponding bilayers (2.0–2.4 nm). Upon heating the low loading systems from 300 K to 350 K, the adsorbed micelles transformed to a more planar configuration resembling bilayers. The driving force for this transition is an increase in the number of sulfate head groups interacting directly with adsorbed cations.

58 GEOSCIENCES↗
DOE OSTI2022

Propagating Parameter Uncertainty in Power System Nonlinear Dynamic Simulations Using a Koopman Operator-Based Surrogate Model

In this work, we propose a Koopman operator-based surrogate model for propagating parameter uncertainties in power system nonlinear dynamic simulations. First, we augment a priori known state-space model by reformulating parameters deemed uncertain as pseudo-state variables. Then, we apply the Koopman operator theory to the resulting state-space model and obtain a linear dynamical system model. This transformation allows us to analyze the evolution of the system dynamics through its Koopman eigenfunctions, eigenvalues, and modes. Of particular importance for this letter, the obtained linear dynamical system is a surrogate that enables the evaluation of parameter uncertainties by simply perturbing the initial conditions of the Koopman eigenfunctions associated with the pseudo-state variables. Simulations carried out on the New England test system reveal the excellent performance of the proposed method in terms of accuracy and computational efficiency.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Coarse-Grained Reactive Molecular Dynamics Simulations of Heterogeneities in Shocked Energetic Materials (LDRD Final Report)

This report summarizes the result of LDRD project 16-0161, titled "Coarse-Grained Re- active Molecular Dynamics Simulations of Heterogeneities in Shocked Energetic Materials." The purpose of the project was to develop a coarse-grained reactive molecular dynamics capability in LAMMPS enabling simulations of initiation in energetic materials comparable in accuracy to what is currently possible using large-scale reactive molecular dynamics, but with greatly reduced computational cost. The starting point for this work was the reactive dissipative particle dynamics (DPD) approach, which has been implemented as the new USER-DPD package in LAMMPS by researchers at Army Research Laboratory. Using modified versions of the examples provided with the new package, we examined the computational efficiency of the method, as well as its ability to model energy release in energetic materials. We observed that the Shardlow splitting method provides a great speed and accuracy advantage over conventional velocity Verlet time integration. We observed that the generic model of an energetic material provided with the USER-DPD package exhibited incomplete reaction under constant volume conditions. This was caused by quenching of the internal temperature of the molecules due to a rapid build-up of repulsive interactions between product gas components under constant volume conditions. Under constant pressure conditions, complete reaction was observed, as volume expansion prevented the buildup of strong repulsive interactions. Finally, a more realistic model calibrated to reproduce the equation of state of the RDX molecular crystal was examined. This model exhibited much less quenching of the internal temperature under constant volume conditions and reacted very rapidly under constant pressure conditions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Near-surface damage and mixing in Si-Cl 2 -Ar atomic layer etching processes: Insights from molecular dynamics simulations

Silicon-chlorine-argon (Si-Cl 2 -Ar) atomic layer etching (ALE) is simulated using classical molecular dynamics (MD). The simulations provide a detailed view into the near-surface region during ALE processing. Bombardment of Ar + ions creates a mixed amorphous region that significantly differs from the picture of ideal ALE. There is also a significant change in the Si etch yield and the etch product distribution as a function of Ar + ion fluence. The Si etch yield is the highest at the beginning of the bombardment step but eventually decays to the physical sputtering yield. Atomic Cl and silicon chlorides are major etch products at the start of an ion bombardment step, but quickly decay. Atomic Si yields remain relatively constant as a function of Ar + ion fluence. As a result, a new schematic of Si-Cl 2 -Ar ALE is presented in order to emphasize the complex behavior observed in MD simulations.

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

Rupture Dynamics Simulations for Shallow Crustal Earthquakes

In this study we perform simulations of rupture dynamics for shallow crustal earthquakes. The objective is to investigate the implication of multi-scale and depth-dependent stress drop variations on rupture dynamics, and creation of strong motion generation areas (SMGAs) and long period ground motion generation areas (LMGAs) for a M6.7crustal earthquake on a strike slip vertical fault. In our fault rupture simulation we used heterogenous stress drop models with correlated stochastic perturbations, following the work of Pitarka et al. (2009). The stress model with multiscale variability is designed to accommodate high-stress drop asperity areas and small-scale spatial stress variations. The stress drop and size of asperities are based on the IM2011 (Irikura and Miyake, 2011) recipe.

58 GEOSCIENCES↗
DOE OSTI2020

RAS Protein Molecular Dynamics Simulations

This dataset contains 6401 files that describe parameters and other inputs for running molecular dynamics computer simulations of Ras proteins associated with a lipid-based cell membrane model in water, as well as resulting time-trajectories of atomic motion in these simulations. Specifically, the content includes: (a) 21 files containing generalized force field parameters, and (b) 22 files of similar format and content for each of 290 separate molecular dynamics simulations (22 ´ 290 = 6,380). The total size of this data set is 1.0 TB.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Ab initio molecular dynamics simulations of ion-solid interactions in zirconate pyrochlores

In this paper, an ab initio molecular dynamics method is employed to study low energy recoil events in zirconate pyrochlores (A 2 Zr 2 O 7 , A = La, Nd and Sm). It shows that both cations and anions in Nd 2 Zr 2 O 7 and Sm 2 Zr 2 O 7 are generally more likely to be displaced than those in La 2 Zr 2 O 7 . The damage end states mainly consist of Frenkel pair defects, and the Frenkel pair formation energies in Nd 2 Zr 2 O 7 and Sm 2 Zr 2 O 7 are lower than those in La 2 Zr 2 O 7 . These results suggest that the order–disorder structural transition more easily occurs in Nd 2 Zr 2 O 7 and Sm 2 Zr 2 O 7 resulting in a defect-fluorite structure, which agrees well with experimental observations. Our calculations indicate that oxygen migration from 48f and 8b to 8a sites is dominant under low energy irradiation. A number of new defects, including four types of cation Frenkel pairs and six types of anion Frenkel pairs, are revealed by ab initio molecular dynamics simulations. The present findings may help to advance the fundamental understanding of the irradiation response behavior of zirconate pyrochlores.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Adaptive Dynamic Simulations for Distribution Systems Using Multistate Load Models

Running electromechanical simulations with a small time-step for a long period of time is computationally challenging, especially when large system models are used. Typically, simulations with a small time-step, 1 millisecond or less, are only run for a few seconds or a couple of minutes. While this trade-off has allowed for short duration simulations of large systems, it has prevented the complete analysis of power system phenomena that span minutes to hours, such as fault induced delayed voltage recovery. As power system operations become more complex with the deployment of new technologies, it will become more important to model dynamic behavior over greater time scales. This will include the ability to model system dynamics at the distribution level, including the end-use loads. This paper will present a computationally efficient method of adaptive dynamic simulations that enable transitions between time-series and dynamic modes, as necessary to capture system dynamics, while also being able to run for extended periods of time. This capability can support the direct analysis of dynamic events, co-simulation of transmission and distribution systems, and the development of reduced-order models.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Development of a model electronic Hamiltonian for understanding electronic relaxation dynamics of [Fe(bpy){sub 3}]{sup 2+} through molecular dynamics simulations

A model electronic Hamiltonian of [Fe(bpy){sub 3}]{sup 2+}, which was recently refined for use in molecular dynamics simulations, is reviewed with some additional results. In particular, the quality of the refined model Hamiltonian is examined in terms of the vibrational frequencies and solvation structures of the lowest singlet and quintet states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Large-Scale Molecular Dynamics Simulation Studies on Deformation of Ni Nanowires: Surface Profile, Defects and Stacking Fault Width Analysis

We report large-scale molecular dynamics simulation deformation studies of Ni nanowire (NW) of size 100 Å (x) × 1000 Å (y) × 100 Å (z) comprising of 925,965 atoms. Surface and internal defects are introduced to study their effect on the surface profile, strength, fracture behavior and deformation mechanisms. Tensile tests have been carried out at a temperature of 10 K and at a strain rate of 10{sup 8} s{sup −1}. Periodic boundary condition is applied along the loading direction (y). Peak strength of 23 GPa is observed in the perfect NW, and the strength decreases with defects. The surface profiles of the deformed NWs show intrusion and extrusion regions corresponding to slip steps with wider valleys in the defect NWs. Several intrinsic and extrinsic parallel stacking faults (SFs) are generated after yielding by slip occurring on {111} planes. The calculated SF widths are in the range of 0.85-2.57 nm in the perfect NW. The dislocations are mainly Shockley partial dislocations of type 1/6 〈112〉, and Schmid’s factor (m) obtained is 0.471. Twinning dislocation of types 1/9 〈221〉 and 1/18 〈172〉 is also observed in the SFs. The density of Shockley partial dislocations is observed to be the maximum in all the NWs.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of surface free energies on the heterogeneous nucleation of water droplet: A molecular dynamics simulation approach

Heterogeneous nucleation of water droplet on surfaces with different solid-liquid interaction intensities is investigated by molecular dynamics simulation. The interaction potentials between surface atoms and vapor molecules are adjusted to obtain various surface free energies, and the nucleation process and wetting state of nuclei on surfaces are investigated. The results indicate that near-constant contact angles are already established for nano-scale nuclei on various surfaces, with the contact angle decreasing with solid-liquid interaction intensities linearly. Meanwhile, noticeable fluctuation of vapor-liquid interfaces can be observed for the nuclei that deposited on surfaces, which is caused by the asymmetric forces from vapor molecules. The formation and growth rate of nuclei are increasing with the solid-liquid interaction intensities. For low energy surface, the attraction of surface atoms to water molecules is comparably weak, and the pre-existing clusters can depart from the surface and enter into the bulk vapor phase. The distribution of clusters within the bulk vapor phase becomes competitive as compared with that absorbed on surface. For moderate energy surfaces, heterogeneous nucleation predominates and the formation of clusters within bulk vapor phase is suppressed. The effect of high energy particles that embedded in low energy surface is also discussed under the same simulation system. The nucleation preferably initiates on the high energy particles, and the clusters that formed on the heterogeneous particles are trapped around their original positions instead of migrating around as that observed on smooth surfaces. This feature makes it possible for the heterogeneous particles to act as fixed nucleation sites, and simulation results also suggest that the number of nuclei increases monotonously with the number of high energy particles. The growth of nuclei on high energy particles can be divided into three sub-stages, beginning with the formation of a wet-spot, increase of contact angle with near-constant contact line, and finally growth with constant contact angle. The growth rate of nuclei also increases with the size of high energy particles.

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

Parallel point defect identification in molecular dynamics simulations without post-processing: A compute and dump style for LAMMPS

Two classes for the molecular dynamics program LAMMPS – one compute style and one dump style – are presented that are designed to identify, count, and output point defects in cascade damage and related molecular dynamics simulations. The calculations are done in parallel across multiple MPI processes, and can be done at the same time as the original simulation. This drastically reduces storage requirements by eliminating the need to post-process every atom in the system. Non-cubic lattices, free surfaces, and large voids can be eliminated from the output by suitable choices of the reference lattice. The classes are derived from LAMMPS’s Dump and Compute classes, and pose no additional overhead to LAMMPS if they are not used.

42 ENGINEERING↗
DOE OSTI2013

Parallel implementation of three-dimensional molecular dynamic simulation for laser-cluster interaction

The objective of this article is to report the parallel implementation of the 3D molecular dynamic simulation code for laser-cluster interactions. The benchmarking of the code has been done by comparing the simulation results with some of the experiments reported in the literature. Scaling laws for the computational time is established by varying the number of processor cores and number of macroparticles used. The capabilities of the code are highlighted by implementing various diagnostic tools. To study the dynamics of the laser-cluster interactions, the executable version of the code is available from the author.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Understanding the release of helium atoms from nanochannel tungsten: a molecular dynamics simulation

The design of highly radiation-tolerant plasma-facing materials (PFMs) is of great importance for fusion reactors. Our recent experiments have shown that nanochannel tungsten (W) films have clearly superior radiation tolerance properties. In the present work, helium clustering and release from nanochannel tungsten were studied by molecular dynamics simulations. The effects of temperature and vacancy concentration on the helium release from a tungsten cylinder were investigated. Our results show that nanochannel W that consists of thin W cylinders releases He atoms more quickly than bulk W with flat surfaces, thus greatly reducing the He concentration and suppressing the formation and growth of He bubbles, which leads to increased radiation tolerance. Moreover, the micro-structural changes due to increasing He fluence are smaller in nanochannel W than those in bulk W. Although vacancies in nanochannel W will trap He atoms, the nanochannel W also has a stronger tendency to stabilize helium retention than bulk W. The mechanism of helium release from nanochannel W was also examined. The results reported here are beneficial for guiding future work in the design of radiation resistant PFMs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Variational control forces for enhanced sampling of nonequilibrium molecular dynamics simulations

We introduce a variational algorithm to estimate the likelihood of a rare event within a nonequilibrium molecular dynamics simulation through the evaluation of an optimal control force. Optimization of a control force within a chosen basis is made possible by explicit forms for the gradients of a cost function in terms of the susceptibility of driven trajectories to changes in variational parameters. We consider probabilities of time-integrated dynamical observables as characterized by their large deviation functions and find that in many cases, the variational estimate is quantitatively accurate. Additionally, we provide expressions to exactly correct the variational estimate that can be evaluated directly. We benchmark this algorithm against the numerically exact solution of a model of a driven particle in a periodic potential, where the control force can be represented with a complete basis. Additionally, we then demonstrate the utility of the algorithm in a model of repulsive particles on a line, which undergo a dynamical phase transition, resulting in singular changes to the form of the optimal control force. In both systems, we find fast convergence and are able to evaluate large deviation functions with significant increases in statistical efficiency over alternative Monte Carlo approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗