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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self Assembly of Bi-Metallic Ni0.5Ag0.5: A Molecular Dynamics Study

Classical molecular dynamics (MD) simulations were used to investigate how free surfaces, as well as supporting substrates, affect phase separation in a NiAg alloy. Bulk samples, droplets, and droplets deposited on a graphene substrate were investigated at temperatures that spanned regions of interest in the bulk NiAg phase diagram, i.e., miscible and immiscible liquid, liquid-crystal, and crystal-crystal regions. Using MD simulations to cool down a bulk sample from 3000 K to 800 K, it was found that phase separation below 2400 K takes place in agreement with the phase diagram. When free surface effects were introduced, phase separation was accompanied by a core-shell transformation: spherical droplets created from the bulk samples became core-shell nanoparticles with a shell made mostly of Ag atoms and a core made of Ni atoms. When such droplets were deposited on a graphene substrate, the phase separation was accompanied by Ni layering at the graphene interface and Ag at the vacuum interface. Thus, it should be possible to create NiAg core-shell and layer-like nanostructures by quenching liquid NiAg samples on tailored substrates. Furthermore, interesting bimetallic nanoparticle morphologies might be tuned via control of the surface and interface energies and chemical instabilities of the system.

core-shell nanoparticles↗
DOE OSTI2015

A dynamical study of the black hole X-ray binary Nova Muscae 1991

We present a dynamical study of the Galactic black hole binary system Nova Muscae 1991 (GS/GRS 1124–683). We utilize 72 high-resolution Magellan Echellette spectra and 72 strictly simultaneous V-band photometric observations; the simultaneity is a unique and crucial feature of this dynamical study. The data were taken on two consecutive nights and cover the full 10.4 hr orbital cycle. The radial velocities of the secondary star are determined by cross-correlating the object spectra with the best-match template spectrum obtained using the same instrument configuration. Based on our independent analysis of five orders of the echellette spectrum, the semi-amplitude of the radial velocity of the secondary is measured to be K{sub 2}=406.8±2.7 km s{sup −1}, which is consistent with previous work, while the uncertainty is reduced by a factor of 3. The corresponding mass function is f(M)=3.02±0.06 M{sub ⊙}. We have also obtained an accurate measurement of the rotational broadening of the stellar absorption lines (vsini=85.0±2.6 km s{sup −1}), and hence the mass ratio of the system q=0.079±0.007. Finally, we have measured the spectrum of the non-stellar component of emission that veils the spectrum of the secondary. In a future paper, we will use our veiling-corrected spectrum of the secondary and accurate values of K{sub 2} and q to model multi-color light curves and determine the systemic inclination and the mass of the black hole.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Structure and function of photosystem I–[FeFe] hydrogenase protein fusions: An all-atom molecular dynamics study

All-atom molecular dynamics (MD) simulation was used to study the solution dynamics and protein protein interactions of protein fusions of photosystem I (PSI) from Thermosynechococcus elongatus and an [FeFe]-hydrogenase (FeFe H 2 ase) from Clostridium pasteurianum , a unique complex capable of photocatalytic hydrogen production. This study involved fusions of these two proteins via dithiol linkers of different length including decanedithiol, octanedithiol, and hexanedithiol, for which experimental data had previously been obtained. Evaluation of root-mean-squared deviations (RMSDs) relative to the respective crystal structures of PSI and the FeFe H 2 ase shows that these fusion complexes approach stable equilibrium conformations during the MD simulations. Investigating protein mobility via root-mean-squared fluctuations (RMSFs) reveals that tethering via the shortest hexanedithiol linker results in increased atomic fluctuations of both PSI and the hydrogenase in these fusion complexes. Furthermore, evaluation of the inter- and intraprotein electron transfer distances in these fusion complexes indicates that the structural changes in the FeFe H 2 ase arising from ligation to PSI via the shortest hexanedithiol linker may hinder electron transport in the hydrogenase, thus providing a molecular level explanation for the observation that the medium-length octanedithiol linker gives the highest hydrogen production rate.

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

Phosphorothioate-Based Site-Specific Labeling of Large RNAs for Structural and Dynamic Studies

Pulsed electron-electron double resonance (PELDOR) spectroscopy, X-ray scattering interferometry (XSI), and single-molecule Forster resonance energy transfer (smFRET) are molecular rulers that provide inter- or intramolecular pair-wise distance distributions in the nanometer range, thus being ideally suitable for structural and dynamic studies of biomolecules including RNAs. The prerequisite for such applications requires site-specific labeling of biomolecules with spin labels, gold nanoparticles, and fluorescent tags, respectively. Recently, site-specific labeling of large RNAs has been achieved by a combination of transcription of an expanded genetic alphabet containing A-T/G-C base pairs and NaM-TPT3 unnatural base pair (UBP) with posttranscriptional modifications at UBP bases by click chemistry or amine-NHS ester reactions. However, due to the bulky sizes of functional groups or labeling probes used, such strategies might cause structural perturbation and decrease the accuracy of distance measurements. Here, we synthesize an a-thiophosphorylated variant of rTPT3TP (rTPT3aS), which allows for post-transcriptional site-specific labeling of large RNAs at the internal a-phosphate backbone via maleimide-modified probes. Subsequent PELDOR, XSI, and smFRET measurements result in narrower distance distributions than labeling at the TPT3 base. The presented strategy provides a new route to empower the molecular rulers for structural and dynamic studies of large RNA and its complex.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Beam dynamics study of a 30 MeV electron linear accelerator to drive a neutron source

An experimental neutron facility based on 32 MeV/18.47 kW electron linac has been studied by means of PARMELA simulation code. Beam dynamics study for a traveling wave constant gradient electron accelerator is carried out to reach the preferential operation parameters (E = 30 MeV, P = 18 kW, dE/E < 12.47% for 99% particles). The whole linac comprises mainly E-gun, pre-buncher, buncher, and 2 accelerating columns. A disk-loaded, on-axis-coupled, 2π/3-mode type accelerating rf cavity is considered for this linac. After numerous optimizations of linac parameters, 32 MeV beam energy is obtained at the end of the linac. As high electron energy is required to produce acceptable neutron flux. The final neutron flux is estimated to be 5 × 10{sup 11} n/cm{sup 2}/s/mA. Future development will be the real design of a 30 MeV electron linac based on S band traveling wave.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Nucleation of Frank Dislocation during the Squeeze-Out Process in Boundary Lubrication: A Molecular Dynamics Study

Liquid–vapor molecular dynamics (LVMD) simulations are performed to reinvestigate the phase transition and solvation force oscillation behavior of a simple argon liquid film confined between two solid surfaces. Our simulations present a novel scenario in which the n → n – 1 layering transitions are accompanied by the formation, climb, and annihilation of Frank partial dislocations during the squeeze-out process under compression. This is indicated by the splitting of the repulsive peaks in the solvation force profile. The detailed analysis reveals that the formation–climb–annihilation mechanism of Frank dislocation occurs during approach and disappears during receding, which would result in force hysteresis. In combination with our recent works, this study provides new insights into the physical property of nanoconfined lubricant films in boundary lubrication.

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

Beam Dynamics Studies at the PIP-II Injector Test Facility

A series of beam dynamic studies were performed in 2020-2021 at the PIP-II Injector Test Facility (PIP2IT) that has been built to validate the concept of the front-end of the PIP-II linac being constructed at Fermilab. PIP2IT is comprised of a 30-keV H- ion source, a 2 m-long Low Energy Beam Transport (LEBT), a 2.1- MeV CW RFQ, followed by a 10-m Medium Energy Beam Transport (MEBT), 2 cryomodules accelerating the beam to 16 MeV and a High-Energy Beam Transport (HEBT) bringing the beam to a dump. This paper presents beam dynamics - related measurements performed at PIP2IT such as the Twiss parameters with Allison scanners, beam envelopes along the injector, and transverse and longitudinal rms emittance reconstruction. These measurements are compared with predictions from the beam dynamics code Tracewin.

43 PARTICLE ACCELERATORS↗
NASA NTRS1991

Interaction of monovalent ions with the water liquid-vapor interface - A molecular dynamics study

Results of molecular dynamics calculations are presented for a series of ions at infinite dilution near the water liquid-vapor interface. The free energies of ion transfer from the bulk to the interface are discussed, as are the accompanying changes of water structure at the surface and ion mobilities as a function of their proximity to the interface. It is shown that simple dielectric models do not provide an accurate description of ions at the water surface. The results of the study should be useful in the development of better models incorporating the shape and molecular structure of the interface.

Wilson, Michael A.↗
DOE OSTI2023

Computational Fluid Dynamics Study of a Cross-Flow Marine Hydrokinetic Turbine and the Combined Influence of Struts and Helical Blades

A computational fluid dynamics study was performed for a cross-flow marine hydrokinetic turbine. The analysis was done in three dimensions and used the unsteady Reynolds-averaged Navier-Stokes solver in the commercial code STAR-CCM+. The base turbine configuration is the RivGen(R) Turbine, designed by the Ocean Renewable Power Company. A convergence and uncertainty analysis was performed for both the spatial and temporal discretization; this was done using the base configuration, which features support struts and helical foils. Both struts and helical blades introduce three-dimensional flow effects, influencing the complex flow phenomenon of dynamic stall. The study compares the relative impact of struts on power performance and blade loading for both helical and straight blades, and found that for this turbine the relative loss in power from struts was lower with helical blades.

CFD↗
DOE OSTI2018

Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study

Using reactive molecular dynamics simulations, we evaluate atomistic-level interactions leading to the formation of surface films on a Li-metal (100) surface in contact with an electrolyte solution. We observe the evolution of the interfacial region and the formation of well-defined regions with varying density and oxidation state of Li; the penetration of electrolyte molecules and in some cases their electron transfer-driven decomposition leading to the initial formation of solid electrolyte interphase products. The simulations are done in the absence of a bias potential and using various electrolyte compositions including highly reactive solvents such as ethylene carbonate and less reactive solvents such as 1,3-dioxolane mixed with a 1 M concentration of a lithium salt. The structure and oxidation state of Li and some of the fragments are followed through the metal dissolution process. The results are important to understand the nature of the Li-metal anode/electrolyte interface at open-circuit potential.

25 ENERGY STORAGE↗
DOE OSTI2013

Wetting kinetics of water nano-droplet containing non-surfactant nanoparticles: A molecular dynamics study

In this Letter, dynamic wetting of water nano-droplets containing non-surfactant gold nanoparticles on a gold substrate is examined via molecular dynamics simulations. The results show that the addition of non-surfactant nanoparticles hinders the nano-second droplet wetting process, attributed to the increases in both surface tension of the nanofluid and friction between nanofluid and substrate. The droplet wetting kinetics decreases with increasing nanoparticle loading and water-particle interaction energy. The observed wetting suppression and the absence of nanoparticle ordering near the contact line of nano-sized droplets differ from the wetting behaviors reported from nanofluid droplets of micron size or larger.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Properties of gravitationally equilibrated Yukawa systems—A molecular dynamics study

Using 2D Molecular Dynamics simulation, the equilibrium and dynamical properties of a gravitationally equilibrated Yukawa liquid are investigated. We observe that due to asymmetry introduced in one direction by gravity, several interesting features arise. For example, for a given value of coupling parameter Γ, screening parameter κ, and according to a chosen value of gravitational force g (say in y-direction), the system is seen to exhibit super-, sub- or normal diffusion. Interestingly, x-averaged density profiles, unlike a barotropic fluid, acquires sharp, free surface with scale free linear y-dependence. As can be expected for a system with macroscopic gradients, self-diffusion calculated from Green-Kubo’s formalism does not agree with that obtained from Einstein-Smoluchowski diffusion. A 2D angular-radial pair correlation function g(r, θ) clearly indicates asymmetric features induced by gravity. We observe that due to compression in y-direction, though in liquid state for all values of gravity considered, the transverse mode is found to predominant as compared to the longitudinal mode, leading to a novel Anisotropic Solid-like Yukawa liquid.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Mechanical and dynamical behaviors of ZrSi and ZrSi{sub 2} bulk metallic glasses: A molecular dynamics study

The mechanical and dynamical properties of ZrSi and ZrSi{sub 2} bulk metallic glasses (BMGs) have been investigated by molecular dynamics simulation. The Honeycutt-Anderson (HA) index analysis indicates that the major indexes in ZrSi and ZrSi{sub 2} bulk metallic glasses are 1551, 1541, and 1431, which refers to the liquid structure. For uniaxial tension, the results show that the ZrSi and ZrSi{sub 2} BMGs are more ductile than their crystal counterparts. The evolution of the distribution of atomic local shear strain clearly shows the initialization of shear transformation zones (STZs), the extension of STZs, and the formation of shear bands along a direction 45° from the tensile direction when the tensile strain gradually increases. The self-diffusion coefficients of ZrSi and ZrSi{sub 2} BMGs at temperatures near their melting points were calculated by the Einstein equation according to the slopes of the MSD profiles at the long-time limit. Because the HA fraction summation of icosahedral-like structures of ZrSi BMG is higher than that of ZrSi{sub 2} BMG, and these local structures are more dense, the self-diffusion coefficients of the total, Zr, and Si atoms of ZrSi{sub 2} BMG are larger than those of ZrSi BMG. This can be attributed to the cage effect, where a denser local structure has a higher possibility of atoms jumping back to form a backflow and then suppress atomic diffusivity. For ZrSi{sub 2} BMG, the self-diffusion coefficient of Si increases with temperature more significantly than does that of Zr, because more open packing rhombohedra structures are formed by the Si-Si pair.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

Computational fluid dynamics study of the variable-pitch split-blade fan concept

A computational fluid dynamics study was conducted to evaluate the feasibility of the variable-pitch split-blade supersonic fan concept. This fan configuration was conceived as a means to enable a supersonic fan to switch from the supersonic through-flow type of operation at high speeds to a conventional fan with subsonic inflow and outflow at low speeds. During this off-design, low-speed mode of operation, the fan would operate with a substantial static pressure rise across the blade row like a conventional transonic fan; the front (variable-pitch) blade would be aligned with the incoming flow, and the aft blade would remain fixed in the position set by the supersonic design conditions. Because of these geometrical features, this low speed configuration would inherently have a large amount of turning and, thereby, would have the potential for a large total pressure increase in a single stage. Such a high-turning blade configuration is prone to flow separation; it was hoped that the channeling of the flow between the blades would act like a slotted wing and help alleviate this problem. A total of 20 blade configurations representing various supersonic and transonic configurations were evaluated using a Navier Stokes CFD program called ADAPTNS because of its adaptive grid features. The flow fields generated by this computational procedure were processed by another data reduction program which calculated average flow properties and simulated fan performance. These results were employed to make quantitative comparisons and evaluations of blade performance. The supersonic split-blade configurations generated performance comparable to a single-blade supersonic, through-flow fan configuration. Simulated rotor total pressure ratios of the order of 2.5 or better were achieved for Mach 2.0 inflow conditions. The corresponding fan efficiencies were approximately 75 percent or better. The transonic split-blade configurations having large amounts of turning were able to generate large amounts of total turning and achieve simulated total pressure ratios of 3.0 or better with subsonic inflow conditions. These configurations had large losses and low fan efficiencies in the 70's percent. They had large separated regions and low velocity wakes. Additional turning and diffusion of this flow in a subsequent stator row would probably be very inefficient. The high total pressure ratios indicated by the rotor performance would be substantially reduced by the stators, and the stage efficiency would be substantially lower. Such performance leaves this dual-mode fan concept less attractive than originally postulated.

Kepler, C. E.↗
DOE OSTI2013

Phase separation in antisymmetric films: A molecular dynamics study

We have used molecular dynamics (MD) simulations to study phase-separation kinetics in a binary fluid mixture (AB) confined in an antisymmetric thin film. One surface of the film (located at z = 0) attracts the A-atoms, and the other surface (located at z = D) attracts the B-atoms. We study the kinetic processes which lead to the formation of equilibrium morphologies subsequent to a deep quench below the miscibility gap. In the initial stages, one observes the formation of a layered structure, consisting of an A-rich layer followed by a B-rich layer at z = 0; and an analogous structure at z = D. This multi-layered morphology is time-dependent and propagates into the bulk, though it may break up into a laterally inhomogeneous structure at a later stage. We characterize the evolution morphologies via laterally averaged order parameter profiles; the growth laws for wetting-layer kinetics and layer-wise length scales; and the scaling properties of layer-wise correlation functions.

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

Molecular Dynamics Study of Creep Deformation in Nickel-based Superalloy

The present study employs molecular dynamics simulations of Ni-based superalloy to investigate the creep behavior under uniaxial compression test. Dislocation dynamics is analyzed for the nickel-based single crystal superalloy with the presence of void and with varying the distribution of gamma-prime phase The results show that multiple-void systems are more prone to yield than single-void systems and single-void systems are more prone to yield than the system withoutvoid. From the simulations, it has been determined that the creep mechanism in Ni/Ni3Al is subject to change on the applied stress depending on the distribution of gamma-prime phases change. Dislocation behavior is also observed in addition to the time evolution of dislocation nucleation and growth to quantify the propensity and mechanism of creep in nickel-based single crystal superalloy. The studies confirmed that dislocation length prior to plastic deformation decreased as the number of voids increased. In addition, the deformation behavior for finegrained nickel-based polycrystalline superalloy upon grain size variation is also investigated. Our findings show that both the movement mechanisms of the grains and grain boundaries and the relationship between grain size and yield strength are highly affected by the grain size of the materials. All the databases have then been classified to accurately predict the target class vi machine learning using the data mining tool WEKA.

creep, nickel-based superalloy, molecular dynamics↗
DOE OSTI2024

Status of the Spallation Neutron Source beam test facility and progress of beam dynamics studies

The Spallation Neutron Source (SNS) Beam Test Facility (BTF) supports the study of beam dynamics in the front end of a high power LINAC. The BTF combines a replica of the SNS front end, including nearly-identical ion source, RFQ and MEBT, with extensive phase space diagnostics and a FODO transport line. Diagnostic capabilities include direct measurement of 6D phase space distribution and detection of halo distributions to a sensitivity of greater than one part-per-million. The goal of on-going BTF studies is to demonstrate accurate particle-in-cell modeling of halo growth and evolution by leveraging unprecedented accuracy in the description of the initial beam distribution. This work is motivated by operational experience at the SNS, which currently operates with beam loss that cannot be described by any model. This paper summarizes progress in the BTF beam study program as well as diagnostics development and recent upgrades to the beamline configuration.

Ruisard, Kiersten↗