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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Molecular Details of the PH Domain of ACAP1 BAR-PH Protein Binding to PIP-Containing Membrane

ACAP1 proteins were previously reported to specifically bind PIP2-containing cell membranes and form well-structured protein lattices in order to conduct membrane tubulation. We carried out molecular dynamics simulations to characterize orientation of the PH domains with respect to the BAR domains inside the protein dimer. Followed by molecular dynamics simulations, we present a comprehensive orientation analysis of PH domain under different states including unbound and bound with lipids. We have examined two binding pockets on the PH domain and present PMF profiles of the two pockets to account for their preference to PIP2 lipids. Combining orientation analysis and studies of binding pockets, our simulations results reveal valuable molecular basis for protein–lipid interactions of ACAP1 proteins during membrane remodeling process.

Chemistry↗
NASA NTRSDate not supplied

Full-Envelope Aero-Propulsive Model Identification for Lift+Cruise Aircraft Using Computational Experiments

This paper describes a process utilizing computational fluid dynamics experiments to develop a reduced-order, integrated propulsion-airframe aerodynamic model for a lift+cruise electric vertical takeoff and landing (eVTOL) reference aircraft concept. eVTOL configurations exhibit aerodynamic characteristics of both fixed-wing and rotary-wing aircraft as well as complex phenomena, such as propulsion-airframe interactions. Consequently, conventional aircraft aerodynamic modeling strategies require modification when applied to these unique aircraft. A novel aero-propulsive modeling approach using design of experiments techniques and computational fluid dynamics simulations is postulated for modeling a lift+cruise aircraft configuration. Aero-propulsive models are developed throughout the operational flight envelope to enable continuous flight dynamics simulations from hover through forward flight. The model adequacy is assessed using validation data acquired separately from data used to identify the model and indicates that the models have sufficient predictive capability. Research findings are presented with a discussion of unique lift+cruise aircraft aerodynamic characteristics and practical strategies to inform future aero-propulsive modeling and simulation efforts for eVTOL aircraft.

lift+cruise↗
DOE OSTI2016

Novel Nano-Size Oxide Dispersion Strengthened Steels Development through Computational and Experimental Study

This report summarizes our recent works of theoretical modeling, simulation and experimental validation of the simulation results on the ferritic oxide dispersion strengthened (ODS) alloy research. The simulation of the stability and thermal dynamics simulation on potential thermal stable candidates were performed and related ODS samples were synthesized and characterized. The simulation methods and experimental texture validation techniques development, achievements already reached, course work development, students and postdoc training, and future improvement are briefly introduced.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2015

Two dimensional numerical simulations of carrier dynamics during time-resolved photoluminescence decays in two-photon microscopy measurements in semiconductors

We use two-dimensional numerical simulations to analyze high spatial resolution time-resolved spectroscopy data. This analysis is applied to two-photon excitation time-resolved photoluminescence (2PE-TRPL) but is broadly applicable to all microscopic time-resolved techniques. By solving time-dependent drift-diffusion equations, we gain insight into carrier dynamics and transport characteristics. Accurate understanding of measurement results establishes the limits and potential of the measurement and enhances its value as a characterization method. Diffusion of carriers outside of the collection volume can have a significant impact on the measured decay but can also provide an estimate of carrier mobility as well as lifetime. In addition to material parameters, the experimental conditions, such as spot size and injection level, can impact the measurement results. Although small spot size provides better resolution, it also increases the impact of diffusion on the decay; if the spot size is much smaller than the diffusion length, it impacts the entire decay. By reproducing experimental 2PE-TRPL decays, the simulations determine the bulk carrier lifetime from the data. The analysis is applied to single-crystal and heteroepitaxial CdTe, material important for solar cells, but it is also applicable to other semiconductors where carrier diffusion from the excitation volume could affect experimental measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Grain growth of nanocrystalline aluminum under tensile deformation: A combined in situ TEM and atomistic study

Nanocrystalline Al thin films have been strained in situ in a transmission electron microscope using two separate nanomechanical techniques involving a push-to-pull device and a microelectromechanical system (MEMS) device. Deformation-induced grain growth was observed to occur via stress-assisted grain boundary migration with extensive grain growth occurring in the necked region, indicating that the increase in local stress drives the boundary migration. Under applied tensile stresses close to the ultimate tensile strength of 450 MPa for a nanocrystalline Al specimen, measured boundary migration speeds are 0.2 – 0.7 nm s -1 for grains outside necked region and increases to 2.5 nm s -1 for grains within the necked region where the local estimated tensile stresses are elevated to around 630 MPa. By tracking grain boundary motion over time, molecular dynamics simulations showed qualitative agreement in terms of pronounced grain boundary migration with the experimental observations. The combined in situ observation and molecular dynamics simulation results underscore the important role of stress-driven grain growth in plastically deforming nanocrystalline metals, leading to intergranular fracture through predominant grain boundary sliding in regions with large localized deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Custom-trained Machine-learning Interatomic Potentials: ZnCl2 Aqueous Solution

This dataset was generated using an iterative active-learning strategy implemented in the ArcaNN software package (https://github.com/arcann-chem/arcann_training) to train machine-learning interatomic potentials for aqueous ZnCl2 solutions. Each active-learning cycle consisted of three stages: training, exploration, and labeling. The initial training set combined configurations generated in this work from enhanced-sampling ab initio molecular dynamics simulations with configurations from a previously reported neural-network-potential study of aqueous ZnCl2. The enhanced-sampling ab initio molecular dynamics simulations involved Zn–Cl separation and the chloride coordination number around Zn²? as collective variables. These configurations served as the seed dataset. Subsequent active-learning cycles expanded the training set by identifying and labeling configurations that were poorly represented by the current models, thereby improving coverage of ion-association states and changes in local coordination and charge-state environments relevant to the solution free-energy landscape. For all selected configurations, single-point calculations of the total energies and atomic forces were performed within density functional theory using the CP2K Quickstep module. Reference calculations employed the revPBE-D3 and r2SCAN exchange-correlation functionals. Motivated by recent work on aqueous Zn²?, the main revPBE calculations omitted D3 dispersion contributions involving Zn²?, while retaining the D3 correction for water and chloride. For comparison, fully dispersion-corrected revPBE-D3 reference calculations were also performed, with D3 applied to all species, including Zn²?. Valence electrons were treated explicitly, while core electrons were represented using norm-conserving Goedecker–Teter–Hutter pseudopotentials. The wave functions were expanded using the mixed Gaussian-and-plane-wave scheme with TZV2P-MOLOPT basis sets for all elements and a 600 Ry auxiliary plane-wave cutoff for the electron density. Self-consistent-field convergence was accelerated using the orbital-transformation and Direct Inversion in the Iterative Subspace algorithms, with a convergence threshold of 10?6. All single-point calculations were performed in periodic orthorhombic cells. The CELL_REF keyword in CP2K was used to define a fixed reference cell with a box length of 25 Å. This treatment ensured a consistent reference for configurations extracted from NpT trajectories with fluctuating cell dimensions. The resulting DFT energies and atomic forces constitute the ground-truth labels used to train the MLIPs. The resulting MLIP was trained for aqueous ZnCl2 solutions spanning concentrations from 0 to 30 molal and a broad pH range, from strongly acidic to strongly basic conditions. Representative examples of configurations included in the MLIP training dataset are provided below. These include 1) Representative configurations from the dataset labeled at the revPBE-D3 level, with D3 dispersion interactions involving Zn2+ excluded (revPBE-wo-D3). 2) Representative configurations from the dataset labeled at the fully dispersion-corrected revPBE-D3 level, with D3 interactions applied to all species, including Zn2+ (revPBE-D3). 3) Representative configurations from the dataset labeled at the r2SCAN level of theory (r2SCAN).

Dinpajooh, Mohammadhasan [Pacific Northwest Nation↗
DOE OSTI2025

Structure and Dynamics of CO 2 at the Air–Water Interface from Classical and Neural Network Potentials

The accurate description of the structure and dynamics of CO 2 at the instantaneous air–water interface, along with the effects of surface fluctuations on the CO 2 -transport processes, is essential for the development of negative emission technologies aimed at minimizing climate change. In this study, we performed molecular dynamics simulations of CO 2 at the air–water interface using neural network potentials (NNPs) trained on ab initio data generated through density-functional-theory-based molecular dynamics simulations. We compared these results with classical force fields to assess their performance in modeling interfacial CO 2 behavior. Our findings revealed that the asymmetric interactions, coupled with thermal surface fluctuations at the air–water interface, significantly influence CO 2 transport into the aqueous phase. The simulations demonstrate that classical force fields underestimate both the free energy of CO 2 transport and the strength of its interactions at the interface compared with the neural network potentials. In conclusion, the free energy and the interfacial dynamics of CO 2 are primarily influenced by the distribution of water within the instantaneous interfacial water layer, responsible for creating an asymmetric intermolecular interaction environment within the interfacial region.

Ab initio molecular dynamics↗
DOE OSTI2013

On Eliminating Synchronous Communication in Molecular Simulations to Improve Scalability

Molecular dynamics simulation, as a complementary tool to experimentation, has become an important methodology for the understanding and design of molecular systems as it provides access to properties that are difficult, impossible or prohibitively expensive to obtain experimentally. Many of the available software packages have been parallelized to take advantage of modern massively concurrent processing resources. The challenge in achieving parallel efficiency is commonly attributed to the fact that molecular dynamics algorithms are communication intensive. This paper illustrates how an appropriately chosen data distribution and asynchronous one-sided communication approach can be used to effectively deal with the data movement within the Global Arrays/ARMCI programming model framework. A new put_notify capability is presented here, allowing the implementation of the molecular dynamics algorithm without any explicit global or local synchronization or global data reduction operations. In addition, this push-data model is shown to very effectively allow hiding data communication behind computation. Rather than data movement or explicit global reductions, the implicit synchronization of the algorithm becomes the primary challenge for scalability. Without any explicit synchronous operations, the scalability of molecular simulations is shown to depend only on the ability to evenly balance computational load.

Straatsma, TP↗
DOE OSTI2014

A multiscale mass scaling approach for explicit time integration using proper orthogonal decomposition

One of the main computational issues with explicit dynamics simulations is the significant reduction of the critical time step as the spatial resolution of the finite element mesh increases. In this work, a selective mass scaling approach is presented that can significantly reduce the computational cost in explicit dynamic simulations, while maintaining accuracy. The proposed method is based on a multiscale decomposition approach that separates the dynamics of the system into low (coarse scales) and high frequencies (fine scales). Here, the critical time step is increased by selectively applying mass scaling on the fine scale component only. In problems where the response is dominated by the coarse (low frequency) scales, significant increases in the stable time step can be realized. In this work, we use the proper orthogonal decomposition (POD) method to build the coarse scale space. The main idea behind POD is to obtain an optimal low-dimensional orthogonal basis for representing an ensemble of high-dimensional data. In our proposed method, the POD space is generated with snapshots of the solution obtained from early times of the full-scale simulation. The example problems addressed in this work show significant improvements in computational time, without heavily compromising the accuracy of the results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Interaction and dynamics of (alkylamide + electrolyte) deep eutectics: Dependence on alkyl chain-length, temperature, and anion identity

Here we investigate the solute-medium interaction and solute-centered dynamics in (RCONH{sub 2} + LiX) deep eutectics (DEs) via carrying out time-resolved fluorescence measurements and all-atom molecular dynamics simulations at various temperatures. Alkylamides (RCONH{sub 2}) considered are acetamide (CH{sub 3}CONH{sub 2}), propionamide (CH{sub 3}CH{sub 2}CONH{sub 2}), and butyramide (CH{sub 3}CH{sub 2}CH{sub 2}CONH{sub 2}); the electrolytes (LiX) are lithium perchlorate (LiClO{sub 4}), lithium bromide (LiBr), and lithium nitrate (LiNO{sub 3}). Differential scanning calorimetric measurements reveal glass transition temperatures (T{sub g}) of these DEs are ∼195 K and show a very weak dependence on alkyl chain-length and electrolyte identity. Time-resolved and steady state fluorescence measurements with these DEs have been carried out at six-to-nine different temperatures that are ∼100–150 K above their individual T{sub g}s. Four different solute probes providing a good spread of fluorescence lifetimes have been employed in steady state measurements, revealing strong excitation wavelength dependence of probe fluorescence emission peak frequencies. Extent of this dependence, which shows sensitivity to anion identity, has been found to increase with increase of amide chain-length and decrease of probe lifetime. Time-resolved measurements reveal strong fractional power dependence of average rates for solute solvation and rotation with fraction power being relatively smaller (stronger viscosity decoupling) for DEs containing longer amide and larger (weaker decoupling) for DEs containing perchlorate anion. Representative all-atom molecular dynamics simulations of (CH{sub 3}CONH{sub 2} + LiX) DEs at different temperatures reveal strongly stretched exponential relaxation of wavevector dependent acetamide self dynamic structure factor with time constants dependent both on ion identity and temperature, providing justification for explaining the fluorescence results in terms of temporal heterogeneity and amide clustering in these multi-component melts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Dynamic response tests of inertial and optical wind-tunnel model attitude measurement devices

Results are presented for an experimental study of the response of inertial and optical wind-tunnel model attitude measurement systems in a wind-off simulated dynamic environment. This study is part of an ongoing activity at the NASA Langley Research Center to develop high accuracy, advanced model attitude measurement systems that can be used in a dynamic wind-tunnel environment. This activity was prompted by the inertial model attitude sensor response observed during high levels of model vibration which results in a model attitude measurement bias error. Significant bias errors in model attitude measurement were found for the measurement using the inertial device during wind-off dynamic testing of a model system. The amount of bias present during wind-tunnel tests will depend on the amplitudes of the model dynamic response and the modal characteristics of the model system. Correction models are presented that predict the vibration-induced bias errors to a high degree of accuracy for the vibration modes characterized in the simulated dynamic environment. The optical system results were uncorrupted by model vibration in the laboratory setup.

Buehrle, R. D.↗
DOE OSTI2014

Quantitatively Probing the Al Distribution in Zeolites

The degree of substitution of Si4+ by Al3+ in the oxygen-terminated tetrahedra (Al T-sites) of zeolites determines the concentration of ion-exchange and Brønsted acid sites. As the location of the tetrahedra and the associated subtle variations in bond angles influence the acid strength, quantitative information about Al T-sites in the framework is critical to rationalize catalytic properties and to design new catalysts. A quantitative analysis is reported that uses a combination of extended X-ray absorption fine structure (EXAFS) analysis and 27Al MAS NMR spectroscopy supported by DFT-based molecular dynamics simulations. To discriminate individual Al atoms, sets of ab initio EXAFS spectra for various T-sites are generated from DFT-based molecular dynamics simulations allowing quantitative treatment of the EXAFS single- and multiple-photoelectron scattering processes out to 3-4 atom shells surrounding the Al absorption center. It is observed that identical zeolite types show dramatically different Al-distributions. A preference of Al for T-sites that are part of one or more 4-member rings in the framework over those T-sites that are part of only 5- and 6-member rings in the HBEA150 sample has been determined from a combination of these methods. This work was supported by the U. S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences.

aluminum↗
DOE OSTI2022

Mooring System Cost Estimates for Wave Energy Farms in Shared Mooring Arrays

As wave energy converters (WECs) become more advanced and cost-efficient, so too must their mooring systems. A key question in the development plans for WECs is the cost of the mooring system, particularly for large wave farms. WEC devices deployed in a WEC farm array, where each device can be connected by shared mooring lines in various array layouts, have potential to reduce mooring system costs significantly. This paper presents the modeling and designing of mooring systems for large WEC arrays and the calculation of the cost of each mooring system to determine the change in cost as the number of WECs in a farm increases. A baseline mooring system for a single floating oscillating water column (OWC) WEC was developed for this analysis. The mooring system utilizes four anchored mooring lines connected to a square assembly of wire rope mooring lines, supported by four floating buoys, and attached to the floating WEC by four polyester rope mooring lines. This assembly, referred to as a floating cell, can be tiled to form various rectangular WEC arrays. The objective of this analysis is to determine how the mooring system cost changes as more WECs are added to an array layout, each with their own interconnected floating cell. To do this, complete mooring systems need to be designed for each WEC array layout. To narrow down the design space of a WEC array mooring system, a couple assumptions were made. It was assumed that the floating cell parameters of the baseline design were to stay constant across all floating cells in the WEC array. It was also assumed that the anchored mooring lines would be of the baseline configuration, a predominantly chain mooring line with a short section of polyester rope near the fairlead, and a drag-embedment anchor. These anchored lines were assumed to extend from the outer edges of the WEC array, inline with the headings of the wire rope mooring lines of the floating cells, or diagonal if extending from a corner of the WEC array. Full mooring systems were designed for 2xN and NxN WEC array layouts and efficiently simulated in the mooring dynamics simulation tool, MoorDyn, to ensure all dynamic constraints were met. The system costs were calculated and then refined by shortening unnecessary chain line lengths and reducing the chain diameters of the downstream anchored mooring lines. It was found that, in general, mooring system costs per WEC decrease when WECs are installed in an array. Compared to the baseline mooring system for a single WEC, the 2x3 mooring system array had the lowest mooring system cost per WEC, reducing the cost per WEC by 59%. The 3x3 and 4x4 array mooring systems also saw significant reductions in cost per WEC but had negligible cost savings between the two designs, primarily because the larger 4x4 mooring system requires larger chain diameters, which increases cost. These results provide an interesting glimpse into modeling, designing, and calculating the cost of mooring systems for large WEC arrays.

cost↗
DOE OSTI2014

Stability of Iowa mutant and wild type Aβ-peptide aggregates

Recent experiments indicate a connection between the structure of amyloid aggregates and their cytotoxicity as related to neurodegenerative diseases. Of particular interest is the Iowa Mutant, which causes early-onset of Alzheimer's disease. While wild-type Amyloid β-peptides form only parallel beta-sheet aggregates, the mutant also forms meta-stable antiparallel beta sheets. Since these structural variations may cause the difference in the pathological effects of the two Aβ-peptides, we have studied in silico the relative stability of the wild type and Iowa mutant in both parallel and antiparallel forms. We compare regular molecular dynamics simulations with such where the viscosity of the samples is reduced, which, we show, leads to higher sampling efficiency. By analyzing and comparing these four sets of all-atom molecular dynamics simulations, we probe the role of the various factors that could lead to the structural differences. Our analysis indicates that the parallel forms of both wild type and Iowa mutant aggregates are stable, while the antiparallel aggregates are meta-stable for the Iowa mutant and not stable for the wild type. The differences result from the direct alignment of hydrophobic interactions in the in-register parallel oligomers, making them more stable than the antiparallel aggregates. The slightly higher thermodynamic stability of the Iowa mutant fibril-like oligomers in its parallel organization over that in antiparallel form is supported by previous experimental measurements showing slow inter-conversion of antiparallel aggregates into parallel ones. Knowledge of the mechanism that selects between parallel and antiparallel conformations and determines their relative stability may open new avenues for the development of therapies targeting familial forms of early-onset Alzheimer's disease.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Molecular dynamics analysis of metal surface sputtering due to bombardment of high energy particles

Dependence of sputtering yield of Cu (100) and Ni (100) metal surface by bombardment of 200 Ar ions at various energies and angles of projections is investigated in this paper. The sputtering yield has been calculated by performing molecular dynamics simulation and the same is compared with experiments and theoretical predictions wherever possible. Additionally the kinetic energy, velocity and scattering angle distribution for sputtered and incident atoms are also observed. The results obtained from the present molecular dynamics simulations are found to be in good agreement with experimental data and theoretical estimates. It is observed that the sputtering yield increases as the energy of the bombarding ion increases. Furthermore as the incidence angle increases, the sputtering yield increases until a specific angle and then decreases as normal incidence is approached.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRSDate not supplied

Experimental and Computational Analysis of a Rotating Detonation Combustor

Rotating detonation combustor (RDC) research has progressed along parallel experimental and computational paths with limited opportunities for validation. Validation is a crucial step to ensure RDC simulations provide an accurate representation of the physical phenomena, and thus, can be used with confidence for design optimization in different applications. In this study, data from a quasi-two-dimensional computational fluid dynamic simulation in an annular RDC are compared with experimental measurements including particle image velocimetry at 100 kHz. Results show good agreement between measured and simulated dynamic pressures, Chapman-Jouguet speeds, and static pressure distributions. Velocity measurements at the annulus exit show good temporal and quantitative agreement with simulations including spikes from the passing shock.

Detonation↗