Search NASA⌕ Search

SEARCH · Search NASA

Results for “Dynamical Simulations”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Investigating structure and dynamics of unentangled poly(dimethyl- co -diphenyl)siloxane via molecular dynamics simulation

Polysiloxane is one of the most important polymeric materials in technological use. Polydimethylsiloxane displays glass-like mechanical properties at low temperatures. Incorporation of phenyl siloxane, via copolymerization for example, improves not only the low-temperature elasticity but also enhances its performance over a wide range of temperatures. Copolymerization with the phenyl component can significantly change the microscopic properties of polysiloxanes, such as chain dynamics and relaxation. However, despite much work in the literature, the influence of such changes is still not clearly understood. In this work, we systematically study the structure and dynamics of random poly(dimethyl- co -diphenyl)siloxane via atomistic molecular dynamics simulations. As the molar ratio Φ of the diphenyl component increases, we find that the size of the linear copolymer chain expands. At the same time, the chain-diffusivity slows down by over an order of magnitudes. In conclusion, the reduced diffusivity appears to be a result of a complex interplay between the structural and dynamic changes induced by phenyl substitution.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Self-Healing Nanomaterials: Multimillion-Atom Reactive Molecular Dynamics Simulations

Organometal halide perovskites are attracting great attention as promising material for solar cells because of their high power conversion efficiency. The high performance has been attributed to the existence of free charge carriers and their large diffusion lengths, but the nature of carrier transport at the atomistic level remains elusive. Here, nonadiabatic quantum molecular dynamics simulations elucidate the mechanisms underlying the excellent free-carrier transport in CH 3 NH 3 PbI 3 . Pb and I sublattices act as disjunct pathways for rapid and balanced transport of photoexcited electrons and holes, respectively, while minimizing efficiency-degrading charge recombination. On the other hand, CH 3 NH 3 sublattice quickly screens out electrostatic electron-hole attraction to generate free carriers within 1 ps. Together this nano-architecture lets photoexcited electrons and holes dissociate instantaneously and travel far away to be harvested before dissipated as heat. As a result, this work provides much needed structure-property relationships and time-resolved information that potentially lead to rational design of efficient solar cells.

14 SOLAR ENERGY↗
DOE OSTI2015

Solvent controlled ion association in structured copolymers: Molecular dynamics simulations in dilute solutions

Tailoring the nature of individual segments within ion containing block co-polymers is one critical design tool to achieve desired properties. The local structure including the size and distribution of the ionic blocks, as well as the long range correlations, are crucial for their transport ability. Here, we present molecular dynamics simulations on the effects of varying the concentrations of the ionizable groups on the conformations of pentablock ionomer that consist of a center block of ionic sulfonated styrene tethered to polyethylene and terminated by a bulky substituted styrene in dilute solutions. Sulfonation fractions f (0 ≤ f ≤ 0.55), spanning the range from ionomer to polyelectrolytes, were studied. Results for the equilibrium conformation of the chains in water and a 1:1 mixture of cyclohexane and heptane are compared to that in implicit poor solvents with dielectric constants ε = 1.0 and 77.73. In water, the pentablock collapses with the sulfonated groups on the outer surface. As f increases, the ionic, center block increasingly segregates from the hydrophobic regions. In the 1:1 mixture of cyclohexane and heptane, the flexible blocks swell, while the center ionic block collapses for f > 0. For f = 0, all blocks swell. In both implicit poor solvents, the pentablock collapses into a nearly spherical shape for all f . In conclusion, the sodium counterions disperse widely throughout the simulation cell for both water and ε = 77.73, whereas for ε = 1.0 and mixture of cyclohexane and heptane, the counterions largely condense onto the collapsed pentablock.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Transient β-hairpin formation in α-synuclein monomer revealed by coarse-grained molecular dynamics simulation

Parkinson’s disease, originating from the intrinsically disordered peptide α-synuclein, is a common neurodegenerative disorder that affects more than 5% of the population above age 85. It remains unclear how α-synuclein monomers undergo conformational changes leading to aggregation and formation of fibrils characteristic for the disease. In the present study, we perform molecular dynamics simulations (over 180 μs in aggregated time) using a hybrid-resolution model, Proteins with Atomic details in Coarse-grained Environment (PACE), to characterize in atomic detail structural ensembles of wild type and mutant monomeric α-synuclein in aqueous solution. The simulations reproduce structural properties of α-synuclein characterized in experiments, such as secondary structure content, long-range contacts, chemical shifts, and {sup 3}J(H{sub N}H{sub C{sub α}})-coupling constants. Most notably, the simulations reveal that a short fragment encompassing region 38-53, adjacent to the non-amyloid-β component region, exhibits a high probability of forming a β-hairpin; this fragment, when isolated from the remainder of α-synuclein, fluctuates frequently into its β-hairpin conformation. Two disease-prone mutations, namely, A30P and A53T, significantly accelerate the formation of a β-hairpin in the stated fragment. We conclude that the formation of a β-hairpin in region 38-53 is a key event during α-synuclein aggregation. We predict further that the G47V mutation impedes the formation of a turn in the β-hairpin and slows down β-hairpin formation, thereby retarding α-synuclein aggregation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Modification of Defect Structures in Graphene by Electron Irradiation: Ab Initio Molecular Dynamics Simulations

Defects play an important role on the unique properties of the sp2-bonded materials, such as graphene. The creation and evolution of mono-vacancy, di-vacancy, Stone-Wales (SW) and grain boundaries (GBs) under irradiation in graphene are investigated using density functional theory and time-dependent density functional theory molecular dynamics simulations. It is of great interest to note that the patterns of these defects can be controlled through electron irradiation. The SW defects can be created by electron irradiation with energy of above the displacement threshold energy (Td, {approx}19 eV) and can be healed with an energy (14-18 eV) lower than Td. The transformation between four types of divacancies, V2(5-8-5), V2(555-777), V2(5555-6-7777), and V2(55-77) can be realized through bond rotation induced by electron irradiation. The migrations of divancancies, SW defects, and GBs can also be controlled by electron irradiation. Thus, electron irradiation can serve as an important tool to modify morphology in a controllable manner, and to tailor the physical properties of graphene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Two-Dimensional Dynamic Simulation of a Continuous Foil Bearing

In this paper, the two dimensional(radial and circumferential) transient Navier-Stokes equations are used to solve the hydrodynamic problem in conjunction with the time dependent motion of the journal, and the deformable, spring supported foil. The elastic deformation of the foil and its supports are simulated by a finite element model. The time-dependent Navier-Stokes formulation is used to solve for the interaction between the fluid lubricant, the motion of the journal and the deformable foil boundary. The steady state, the quasi-transient and the full transient dynamic simulation of the foil-fluid journal interaction are examined on a comparative basis. For the steady state simulation, the fluid lubricant pressures are evaluated for a particular journal position, by means of an iterative scheme until convergence is achieved in both the fluid pressures and the corresponding foil deformation. For the quasi-transient case, the transient motion of the journal is calculated using a numerical integration scheme for the velocity and displacement of the journal. The deformation of the foil is evaluated through numerical iteration in feedback mode with the fluid film pressure generated by the journal motion until convergence at every time step is achieved. For the full transient simulation, a parallel real-time integration scheme is used to evaluate simultaneously the new journal position and the new deformed shape of the foil at each time step. The pressure of the fluid lubricant is iterated jointly with the corresponding journal position and the deformed foil geometry until convergence is achieved. A variable time-stepping Newmark-Beta integration procedure is used to evaluate the transient dynamics at each time step of the bearing.

Braun, M. Jack↗
DOE OSTI2021

Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms

Here, understanding the size- and shape-dependent properties of platinum nanoparticles is critical for enabling the design of nanoparticle-based applications with optimal and potentially tunable functionality. Toward this goal, we evaluated nine different empirical potentials with the purpose of accurately modeling faceted platinum nanoparticles using molecular dynamics simulation. First, the potentials were evaluated by computing bulk and surface properties - surface energy, lattice constant, stiffness constants, and the equation of state - and comparing these to prior experimental measurements and quantum mechanics calculations. Then, the potentials were assessed in terms of the stability of cubic and icosahedral nanoparticles with faces in the {100} and {111} planes, respectively. Although none of the force fields predicts all the evaluated properties with perfect accuracy, one potential - the embedded atom method formalism with a specific parameter set - was identified as best able to model platinum in both bulk and nanoparticle forms.

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

Molecular Dynamics Simulation Study of the Early Stages of Nucleation of Iron Oxyhydroxide Nanoparticles in Aqueous Solutions

Nucleation is a fundamental step in crystal growth. Of environmental and materials relevance are reactions that lead to nucleation of iron oxyhydroxides in aqueous solutions. These reactions are difficult to study experimentally due to their rapid kinetics. Here, we used classical molecular dynamics simulations to investigate nucleation of iron hydroxide/oxyhydroxide nanoparticles in aqueous solutions. Results show that in a solution containing ferric ions and hydroxyl groups, iron–hydroxyl molecular clusters form by merging ferric monomers, dimers, and other oligomers, driven by strong affinity of ferric ions to hydroxyls. When deprotonation reactions are not considered in the simulations, these clusters aggregate to form small iron hydroxide nanocrystals with a six-membered ring-like layered structure allomeric to gibbsite. By comparison, in a solution containing iron chloride and sodium hydroxide, the presence of chlorine drives cluster assembly along a different direction to form long molecular chains (rather than rings) composed of Fe–O octahedra linked by edge sharing. Further, in chlorine-free solutions, when deprotonation reactions are considered, the simulations predict ultimate formation of amorphous iron oxyhydroxide nanoparticles with local atomic structure similar to that of ferrihydrite nanoparticles. Overall, our simulation results reveal that nucleation of iron oxyhydroxide nanoparticles proceeds via a cluster aggregation-based nonclassical pathway.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Assessing Melting and Solid–Solid Transition Properties of Choline Chloride via Molecular Dynamics Simulations

Choline chloride (ChCl) is used extensively as a hydrogen bond donor in deep eutectic solvents (DESs). However, determining its melting properties experimentally is challenging due to decomposition upon melting, leading to widely varying literature values. Accurate melting properties are crucial for understanding the solid–liquid phase behavior of ChCl-containing DESs. Here, we employ molecular dynamics simulations to compute the phase transitions of ChCl, testing a variety of atomistic force fields. We find that the results are sensitive to the choice of force field, but a melting temperature of 627 K and a melting enthalpy of 7.8 kJ/mol seem most reasonable, in good agreement with some literature values. Furthermore, we suggest these as the likely melting properties of ChCl, though the results are tentative due to limited experimental data for the liquid ChCl phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

Plausible Compositions of the Seven TRAPPIST-1 Planets Using Long-Term Dynamical Simulations

TRAPPIST-1 is a nearby ultra-cool dwarf that is host to a remarkable planetary system consisting of seven transiting planets. The orbital properties and radii of the planets have been well constrained, and recently, the masses of the inner six planets have been measured with additional ground- and space-based photometric observations. Large uncertainties in these mass measurements have prevented a robust analysis of the planetary compositions. Here, we perform many thousands of N-body dynamical simulations with planet properties perturbed from the observed values and identify those that are stable for millions of years. This allows us to identify self-consistent orbital solutions that can be used in future studies. From our range of dynamical masses, we find that most of the planets are consistent with an Earth-like composition, where TRAPPIST-1f is likely to have a volatile-rich envelope.

Quarles, B.↗
NASA NTRS2017

Plausible Compositions of the Seven TRAPPIST-1 Planets Using Long-Term Dynamical Simulations

TRAPPIST-1 is a nearby ultra-cool dwarf that is host to a remarkable planetary system consisting of seven transiting planets. The orbital properties and radii of the planets have been well constrained, and recently, the masses of the inner six planets have been measured with additional ground- and space-based photometric observations. Large uncertainties in these mass measurements have prevented a robust analysis of the planetary compositions. Here, we perform many thousands of N-body dynamical simulations with planet properties perturbed from the observed values and identify those that are stable for millions of years. This allows us to identify self-consistent orbital solutions that can be used in future studies. From our range of dynamical masses, we find that most of the planets are consistent with an Earth-like composition, where TRAPPIST-1f is likely to have a volatile-rich envelope.

B. Quarles↗
NASA NTRS2017

Plausible Compositions of the Seven TRAPPIST-1 Planets Using Long-Term Dynamical Simulations

TRAPPIST-1 is a nearby ultra-cool dwarf that is host to a remarkable planetary system consisting of seven transiting planets. The orbital properties and radii of the planets have been well constrained, and recently, the masses of the inner six planets have been measured with additional ground- and space-based photometric observations. Large uncertainties in these mass measurements have prevented a robust analysis of the planetary compositions. Here, we perform many thousands of N-body dynamical simulations with planet properties perturbed from the observed values and identify those that are stable for millions of years. This allows us to identify self-consistent orbital solutions that can be used in future studies. From our range of dynamical masses, we find that most of the planets are consistent with an Earth-like composition, where TRAPPIST-1f is likely to have a volatile-rich envelope.

B. Quarles↗
DOE OSTI2018

Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models

Understanding protein conformational variability remains a challenge in drug discovery. The issue arises in protein kinases, whose multiple conformational states can affect the binding of small-molecule inhibitors. To overcome this challenge, we propose a comprehensive computational framework based on Markov state models (MSMs). Our framework integrates the information from explicit-solvent molecular dynamics simulations to accurately rank-order the accessible conformational variants of a target protein. We tested the methodology using Abl kinase with a reference and blind-test set. Only half of the Abl conformational variants discovered by our approach are present in the disclosed X-ray structures. We report the approach successfully identified a protein conformational state not previously observed in public structures but evident in a retrospective analysis of Lilly in-house structures: the X-ray structure of Abl with WHI-P154. Using a MSM-derived model, the free energy landscape and kinetic profile of Abl was analyzed in detail highlighting opportunities for targeting the unique metastable states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Assessment of the impact of reactor residence time distribution on non-equilibrium product selectivity of polypropylene pyrolysis using reactive molecular dynamics simulations

Mass residence time distribution (RTD) is considered to be an important factor controlling the product selectivity in the pyrolysis of biomass and plastic wastes along with the pyrolysis chemistry. However, due to the complex pyrolysis chemistry of biomass and plastic waste, the coupling between the reaction chemistry, RTD, and product selectivity is challenging to understand. Here, we introduce a reaction molecular dynamics-based method to examine pyrolysis chemistry and species timescales to assess the impact of RTD on product selectivity and yield. To validate this method, reactive molecular dynamics simulations were conducted for polypropylene pyrolysis and its non-equilibrium product selectivity using 6 different RTDs. We find that the RTD and the reaction chemistry control the peak non-equilibrium product concentrations. The peak monomer (C 3 H 6 ) concentration during pyrolysis can be increased by up to 25 % by using a narrow RTD in the case of polypropylene pyrolysis. We also find that product selectivity is strongly affected by the average residence time and RTD. This coupling between the reaction chemistry, RTD, and product selectivity highlights the need to understand detailed reaction chemistry to control RTD and optimize non-equilibrium product selectivity during polymer and biomass pyrolysis. The present method provides a new way to design RTD for reactors to reach maximized product selectivity of plastic waste and biomass.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2014

Molecular dynamics simulation for arrangement of nickel atoms filled in carbon nanotubes

Carbon Nanotubes (CNTs) filled with metals can be used in capacitors, sensors, rechargeable batteries, and so on. Atomic arrangement of the metals has an important role in the function of the composites. The tips of CNTs were opened, and then nickel was filled by means of hydrothermal oxidation/ultrasonic vibration method. The tests of TEM, HREM, and EDX (energy-dispersive X-ray spectroscopy) analysis showed that Ni was filled in CNTs successfully. The atomic arrangement of nickel filled into single wall carbon nanotubes was investigated by molecular dynamics simulation. The radial distribution function and bond orientation order were established to analyze the atomic arrangement of nickel filled in carbon nanotubes during the cooling process. The results show that nickel atoms became in order gradually and preferably crystallized on the inner wall of carbon nanotubes when the temperature decreased from 1600 K. After it cooled to 100 K, the arrangement of nickel atoms in outermost circle was regular and dense, but there were many defects far from the wall of CNTs. According to the calculation of bond orientation order parameters Q{sub 6} and its visualization, the structure of nickel is Face-centered cube (f.c.c). (1,1,1){sub Ni} was close on the inner surface of carbon nanotubes. Radial direction of CNTs was [1,1,1] crystal orientation. Axial direction of CNTs, namely, filling direction, was [1{sup ¯}, 1{sup ¯},2] crystal orientation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Effects of Composition and Oxidation States on the Structures of Chromium-Containing Sodium Silicate Glasses: Molecular Dynamics Simulations using Machine Learning Interatomic Potentials

Chromium represents a significant challenge for the vitrification of high-level nuclear waste into silicate and borosilicate glasses due to its low solubility and variable oxidation states, which can limit the waste loading due to promotion of crystallization or phase separation during processing. In this study, we modeled chromium containing silicate glasses using molecular dynamics simulations with three machine learning interatomic potentials (MLIPs), MACE, CHGNet, and PFP were employed, to gain insights on glass composition and oxidation states on the structures of these glasses. One of the goals is to evaluate their ability of these MLIPs to accurately represent the general structure of silicate glasses and chromium local environments as a function of chromium oxidation states. Density Functional Theory (DFT) based calculations and experimental data such as neutron structure factors were used to validate the structural models. It was found that the foundation models of all three MLIPs are able to reproduce general structural features of the sodium silicate glass structure consistent with experimental and DFT data, but only CHGNet and PFP can accurately capture the oxidation states and local environment of chromium: tetrahedral for Cr6+ and octahedral for Cr3+. Furthermore, we studied the effect of varying Cr3+/ Cr6+ (Cr3+/Crtotal) ratio and total chromium content using PFP. Our results show that Cr6+ enhances network polymerization by reducing non-bridging oxygens through Na? charge compensation required due to the formation of chromate (CrO42-) species, while Cr³? acts as a network modifier that disrupts connectivity. System size effects on the structural characteristics and chromium environments were also tested using the PFP potential. This work highlights the importance of careful validation on the precision, transferability, and potential of MLIPs for modeling glasses containing transition metal elements that can exist in multiple oxidation states. It is also encouraging to see the foundational models are all three MLFFs are able to reproduce the basic sodium silicate glass structures, while suggesting additional training or refining is needed to improve the description of more complex systems containing transition metals.

Puga, Christina L.↗
DOE OSTI2025

Unveiling the lithium-ion transport mechanism in Li{sub 2}ZrCl{sub 6} Solid-State Electrolyte {ital via} deep learning-accelerated molecular dynamics simulations.

Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolytes for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility, which further affects the electrochemical performance. To understand the underlying mechanism governing ion transport, we employed deep learning-accelerated molecular dynamics simulation on Li2ZrCl6 (trigonal alpha- and monoclinic beta-LZC), focusing specifically on the zirconium coordination environment. Our results reveal that disordered alpha-LZC exhibits the highest ionic conductivity, while beta-LZC demonstrates significantly lower conductivity, closely aligning with experimental findings. The study confirms that across all phases, lithium migration proceeds via the site-to-site hopping mechanism, where variations in site residence times critically impact the overall ionic conductivity. In alpha-LZCs, lithium ions prefer to anisotropically diffuse across interlayers as the result of a lower energy barrier, driven primarily by collective diffusion. In contrast, lithium ions in beta-LZC primarily isotropically diffuse within the intralayer, hindered by higher energy barriers and determined by individual diffusion. The variation in ZrCl6 2- octahedral unit softening, induced by the specific layered arrangement of zirconium atoms, emerges as a critical determinant of the energy barriers across the LZC phases. These atomic-scale insights into the transport processes provide valuable guidance for the rational design and optimization of LZCs-based electrolytes, accelerating their practical application in advanced energy storage technologies.

Guo, Hanzeng↗
DOE OSTI2017

Fast multipole method using Cartesian tensor in beam dynamic simulation

Here, the fast multipole method (FMM) using traceless totally symmetric Cartesian tensor to calculate the Coulomb interaction between charged particles will be presented. The Cartesian tensor-based FMM can be generalized to treat other non-oscillating interactions with the help of the differential algebra or the truncated power series algebra. Issues on implementation of the FMM in beam dynamic simulations are also discussed.

43 PARTICLE ACCELERATORS↗