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Results for “dynamical studies”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Quantum Confinement and Decoherence Effect on Excited Electron Transfer at the Semiconductor–Molecule Interface: A First-Principles Dynamics Study

Excited electron dynamics at the semiconductor–molecule interface play a vital role in many solar energy conversion applications and beyond. First-principles dynamics simulation is used to study how excited electron dynamics in a type-II semiconductor–molecule interface is affected when the surface of a bulk semiconductor is replaced with that of a quantum dot. In particular, the interface between the hydrogen-terminated silicon(111) surface and a simple organic molecule is investigated. Quantum confinement was found to significantly slow down the excited electron relaxation and the interfacial transfer of the excited electron. Additionally, the role of decoherence was examined. The decoherence affects the dynamics much more significantly for the interface with the quantum dot, while the bulk surface case is affected only marginally by it. Finally, compared to the excited electron relaxation within the quantum dot, the decoherence effect was found to slow down the interfacial transfer from the quantum dot to the molecule by more than an order of magnitude, exhibiting a significant quantum Zeno effect.

charge transfer↗
DOE OSTI2021

New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: A molecular dynamics study

When exposed to fire, the integrity of cement-based materials is governed by thermally-induced changes in the mechanical properties of their binding phase, i.e., the calcium–silicate–hydrate (C–S–H) gel. However, the effect of temperature on the structure, density, and mechanical properties of C–S–H remains only partially known. Here, based on reactive molecular dynamics simulations, we reveal the nature of thermally-induced damage in C–S–H gels. In general, we show that, at the atomic scale, exposure to high temperature results in partial dehydration, volumetric shrinkage, disordering, and stiffening in the C–S–H grains. However, we show that the thermal response of C–S–H strongly depends on its chemical composition, wherein C–S–H systems associated with lower Ca/Si molar ratios are able to undergo higher temperatures before amorphization. Based on these results, we demonstrate that the stiffness of C–S–H gels (i.e., including porosity—as probed by nanoindentation) is governed by a competition between the stiffening of the grains and the decrease in packing density—wherein the latter eventually become predominant.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dataset_for_Molecular_Motion_Below_the_Glass_Transition_A_Solid-State_NMR_Study_of_Siloxane_Polymer_Dynamics Study

This dataset contains solid-state 1H and 13C NMR relaxometry data, differential scanning calorimetry (DSC) data, and size exclusion chromatography (SEC/GPC) data supporting the study of sub-glass-transition (sub-Tg) molecular dynamics in a composition- and sequence-controlled series of diphenyl-substituted polysiloxanes (PDMS, 14Ph, 33Ph, 50Ph, 67Ph, and 100Ph; 0–100% diphenylsiloxane content by mole).All solid-state NMR data were acquired on a 200 MHz Bruker Avance III HD spectrometer using a static 7 mm HX probe or a 4 mm HX probe under 4 kHz magic-angle spinning. Raw Bruker TopSpin experiment folders are included for: (1) variable-temperature 1H lineshape measurements used to determine linewidth (FWHM) as a function of temperature across the glass transition; (2) 1H T1 (saturation recovery with solid-echo detection), probing nanosecond-scale dynamics near the 1H Larmor frequency; (3) 1H T1rho (direct spin-lock, 62.5 kHz), probing microsecond-scale segmental dynamics; (4) 13C-detected Lee–Goldburg cross-polarization 1H T1rho (LGCPH T1rho) for 33Ph and 50Ph, resolving aromatic and aliphatic proton environments; and (5) 13C T1 relaxation for 33Ph and 50Ph. Differential scanning calorimetry data (TA Instruments DSC 25, −150 to +120 °C, up to +300 °C for 100Ph, 10 °C/min) are included for all six compositions and support the glass-transition temperatures in Table 1 and Figure 1. Size exclusion chromatography data (Agilent 1200 Series, PL-Gel 300 mixed-C column, THF mobile phase, polystyrene calibration standards) are included for the three synthesized copolymers (33Ph, 50Ph, 67Ph) and support the number-average molecular weights in Table 1. Processed data include per-composition relaxation-time summaries (Excel), curve-fitting and Bloembergen-Purcell-Pound (BPP) model analysis notebooks (Jupyter/Python), and Igor Pro (.pxp) master files used to generate the manuscript's figures.

Bloembergen-Purcell-Pound theory↗
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 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 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↗
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 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↗
DOE OSTI2023

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

A computational fluid dynamics study was performed for a cross-flow marine hydro-kinetic 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® Turbine, designed by the Ocean Renewable Power Company (ORPC). 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. The proposed study aims to compare the impact of the struts on both power performance and blade loading for helical and straight blades.

CFD↗
DOE OSTI2024

Per-phase Phasor Modeling of GFL and GFM Inverters for Distribution System Dynamic Studies

A significant increase in inverter-based distributed energy resources (DERs) is expected in the near future. Existing electromagnetic models and sequential electromechanical models of DERs supporting dynamic analysis cannot be extended to largescale three-phase distribution systems usually with unbalanced construction. As such, there is a need for appropriate industry models that can support distribution system dynamic studies. This paper describes the latest phasor models of grid-following (GFL) and grid-forming (GFM) inverters that can capture distribution system dynamics under grid disturbances. The overall modeling performance is examined and compared with results from other platforms such as controller hardware-in-the-loop (CHIL), MATLAB/Simulink and PSCAD with electromagnetic transient (EMT) and/or phasor simulation capabilities under balanced and unbalanced faults.

Distribution system, Grid modelling, GridLAB-D, Po↗