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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Hydrogen station in situ back-to-back fueling data for design and modeling

Hydrogen technologies are rapidly spreading, with significant attention to the mobility sector requiring a robust and widespread fueling infrastructure. Hydrogen stations are indeed fundamental to transitioning from pilot projects towards large-scale implementation in many countries. Operating under extreme conditions, the new stations need more informed designs and equipment to meet the growing demand and their more frequent utilization. Via a set of experimental research activities and investigated scenarios carried out at the Cal State LA Hydrogen Research and Fueling Facility, here this paper shares a novel and comprehensive set of data collected over a period of one year on fueling events frequency and refueling process station behaviors. A performance evaluation of the station is presented under different load scenarios in severe conditions during "back-to-back fuelings", with monitoring of fundamental parameters for infrastructure sizing, including dynamic cooling response, pressure levels, thermodynamics, and the state of charge of the vehicle. The presented data analysis could surely contribute as closer-to-reality inputs for a variety of station performance modeling tools.

08 HYDROGEN↗
DOE OSTI2020

Pore-scale simulation of gas flow in microscopic permeable media with complex geometries

Lattice Boltzmann method (LBM) is an efficient tool to perform direct numerical simulation of gas flow in micro-size pores. Despite great advances in LBM and its use in describing gas flow in micro-size channels in slip and transitional flow regimes, exploring formulations that are able to capture flow behavior in domains with complex boundary geometries remains a challenging task. As a result, the impact of complexities in pore structures on gas flow may not be fully explored using LBM. In this study, we propose to use the combined bounce-back and Maxwellian diffusive reflection scheme to capture the slip velocity with a new set of slip coefficients. Optimal values of slip coefficients are determined using a gradient based method, where the results from the linearized Boltzmann equation is used as the reference solution. The proposed formulation is further validated against predictions from molecular dynamics simulation in the presence of complex geometries by introducing obstacles of different shapes in straight channels. LBM with the proposed boundary treatment is then used to investigate gas flow in a synthetic microscopic permeable medium. Here, results indicate that gas exhibits different flow configurations as Knudsen number varies, and apparent gas permeability appears to have up to a second-order dependency on the reciprocal mean pressure in slip and transitional flow regimes.

03 NATURAL GAS↗
DOE OSTI2020

A scalable matrix-free spectral element approach for unsteady PDE constrained optimization using PETSc/TAO

In this work, we provide a new approach for the efficient matrix-free application of the transpose of the Jacobian for the spectral element method for the adjoint-based solution of partial differential equation (PDE) constrained optimization. This results in optimizations of nonlinear PDEs using explicit integrators where the integration of the adjoint problem is not more expensive than the forward simulation. Solving PDE constrained optimization problems entails combining expertise from multiple areas, including simulation, computation of derivatives, and optimization. The Portable, Extensible Toolkit for Scientific computation (PETSc) together with its companion package, the Toolkit for Advanced Optimization (TAO), is an integrated numerical software library that contains an algorithmic/software stack for solving linear systems, nonlinear systems, ordinary differential equations, differential algebraic equations, and large-scale optimization problems and, as such, is an ideal tool for performing PDE-constrained optimization. This paper describes an efficient approach in which the software stack provided by PETSc/TAO can be used for large-scale nonlinear time-dependent problems. Time integration can involve a range of high-order methods, both implicit and explicit. The PDE-constrained optimization algorithm used is gradient-based and seamlessly integrated with the simulation of the physical problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Modification of MELCOR for severe accident analysis of candidate accident tolerant cladding materials

A number of materials are currently under development as candidate accident tolerant fuel and cladding for application in the current fleet of commercial light water reactors (LWRs). The safe, reliable and economic operation of the nation’s nuclear power reactor fleet has always been a top priority for the nuclear industry. Continual improvement of technology, including advanced materials and nuclear fuels, remains central to the industry’s success. Enhancing the accident tolerance of light water reactors became a topic of serious discussion following the 2011 Great East Japan Earthquake, resulting tsunami, and subsequent damage to the Fukushima Daiichi nuclear power plant complex. The overall goal for the development of accident tolerant fuel (ATF) systems for LWRs is to identify alternative fuel system technologies to further enhance the safety, competitiveness, and economics of commercial nuclear power. Designed for use in the current fleet of commercial LWRs, or in reactor concepts with design certifications (GEN-III+), to achieve their goal enhanced ATF must endure loss of active cooling in the reactor core for a considerably longer period of time than the current fuel system, while maintaining or improving performance during normal operation. Many available nuclear fuel performance analysis tools are specifically developed for the current UO 2 – Zirconium alloy fuel system. The MELCOR severe-accident analysis code, under development at the Sandia National Laboratory in New Mexico (SNL-NM) for the US Nuclear Regulatory Commission (NRC), is one of these tools. This article describes modifications made to a version of the MELCOR code by the Idaho National Laboratory (INL) that allows its application to alternate fuel-cladding systems. Preliminary analysis results are presented in this paper for candidate silicon carbide and FeCrAl cladding concepts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Numerical study for prediction of optimum operational parameters in laser welding of NiTi alloy

Laser welding of NiTi alloy is a challenging process since it strongly affects the functionality of the material in the heat affected and fusion zones. Furthermore, the inherent thermal process can remarkably change the transformation temperature of NiTi alloy in the welding zone because of variation in the material composition. Accordingly, the laser parameters such as laser power and velocity effectively determine the quality of the welded component. The functional and mechanical behavior of the resulting welded NiTi parts can also be effectively improved by controlling laser parameters, and consequently, improve the weldability quality. The purpose of the present study was to establish a reliable finite element model to predict the thermal behavior induced by the laser welding process. Here, a numerical model was employed to estimate the optimum laser parameters, which can reduce the heat affected and the fusion regions and thus result in a better weld. The results of the finite element model show good accuracy compared to the experimental results including the transient temperature and the dimension of the heat affected and fusion zones. In addition, an Artificial Neural Network (ANN) approach was applied, as a predictable tool, to perform a nonlinear mapping between inputs and outputs of the welding process in order to find the optimum laser parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Simulation of Inelastic Neutron Scattering Spectra Directly from Molecular Dynamics Trajectories

Inelastic neutron scattering (INS) is a widely used technique to study atomic and molecular vibrations. With the increasing complexity of materials and thus the INS spectra, being able to simulate the spectra from various atomistic models becomes an essential step and also a major bottleneck for INS data analysis. The conventional approach using density functional theory and lattice dynamics often falls short when the materials of interest are complex (e.g., defective, disordered, heterogeneous, amorphous, large-scale), for which molecular dynamics driven by an interatomic force field is a more common approach. In this paper, we demonstrate a method to directly convert molecular dynamics trajectories into simulated INS spectra, including not only fundamental but also higher order excitations. In this work, the results are compared with data collected on various representative samples from different neutron spectrometers. This development will open great opportunities by providing the key tool to perform in-depth analysis of INS data and to validate and optimize computer models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference averaged quadratic coupled cluster (MR-AQCC) extension, allowing computations on a wide range of fascinating atomic and molecular systems, including the treatment of open-shells and complicated excited state phenomena. The inclusion of spin−orbit coupling (SOC) directly within the MRCI step enables the description of systems containing heavy elements, such as lanthanides and actinides, whose properties are strongly influenced by SOC. Analytic energy gradients and nonadiabatic couplings at the correlated MRCI level provide the foundation for a variety of dynamics studies, giving insight into ultrafast photochemistry. New and ongoing method developments in COLUMBUS include the computation of spin densities, improved descriptions of ionic states, enhancements to the AQCC method, and the porting of COLUMBUS to graphical processing units (GPUs). New external interfaces enable an enhanced description of electronic resonances and molecules in strong laser fields. This work highlights these new developments while providing a detailed account of the diverse applications of COLUMBUS in recent years.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Economically sustainable scaling of photovoltaics to meet climate targets

To meet climate targets, power generation capacity from photovoltaics (PV) in 2030 will have to be much greater than is predicted from either steady state growth using today's manufacturing capacity or industry roadmaps. Analysis of whether current technology can scale, in an economically sustainable way, to sufficient levels to meet these targets has not yet been undertaken, nor have tools to perform this analysis been presented. Here, we use bottom-up cost modeling to predict cumulative capacity as a function of technological and economic variables. We find that today's technology falls short in two ways: profits are too small relative to upfront factory costs to grow manufacturing capacity rapidly enough to meet climate targets, and costs are too high to generate enough demand to meet climate targets. We show that decreasing the capital intensity (capex) of PV manufacturing to increase manufacturing capacity and effectively reducing cost (e.g., through higher efficiency) to increase demand are the most effective and least risky ways to address these barriers to scale. We also assess the effects of variations in demand due to hard-to-predict factors, like public policy, on the necessary reductions in cost.Lastly, we review examples of redundant technology pathways for crystalline silicon PV to achieve the necessary innovations in capex, performance, and price.

14 SOLAR ENERGY↗
DOE OSTI2015

Influence of mechanical noise inside a scanning electron microscope

The scanning electron microscope is becoming a popular tool to perform tasks that require positioning, manipulation, characterization, and assembly of micro-components. However, some of these applications require a higher level of performance with respect to dynamics and precision of positioning. One limiting factor is the presence of unidentified noises and disturbances. This work aims to study the influence of mechanical disturbances generated by the environment and by the microscope, identifying how these can affect elements in the vacuum chamber. To achieve this objective, a dedicated setup, including a high-resolution vibrometer, was built inside the microscope. This work led to the identification and quantification of main disturbances and noise sources acting on a scanning electron microscope. Furthermore, the effects of external acoustic excitations were analysed. Potential applications of these results include noise compensation and real-time control for high accuracy tasks.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Density matrix embedding in an antisymmetrized geminal power bath

Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an antisymmetrized geminal power (AGP) wave function. The resulting formalism has a number of advantages. First, it allows one to properly treat the weak correlation limit of independent pairs, which DMET is unable to do with a mean-field bath. Second, it associates a size extensive correlation energy with a given density matrix (for the models tested), which AGP by itself is incapable of providing. Third, it provides a reasonable description of charge redistribution in strongly correlated but non-periodic systems. Thus, AGP-DMET appears to be a good starting point for describing electron correlation in molecules, which are aperiodic and possess both strong and weak electron correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Set-up of a high-resolution 300 mK atomic force microscope in an ultra-high vacuum compatible {sup 3}He/10 T cryostat

The design of an atomic force microscope with an all-fiber interferometric detection scheme capable of atomic resolution at about 500 mK is presented. The microscope body is connected to a small pumped {sup 3}He reservoir with a base temperature of about 300 mK. The bakeable insert with the cooling stage can be moved from its measurement position inside the bore of a superconducting 10 T magnet into an ultra-high vacuum chamber, where the tip and sample can be exchanged in situ. Moreover, single atoms or molecules can be evaporated onto a cold substrate located inside the microscope. Two side chambers are equipped with standard surface preparation and surface analysis tools. The performance of the microscope at low temperatures is demonstrated by resolving single Co atoms on Mn/W(110) and by showing atomic resolution on NaCl(001).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Uncertainty quantification for generalized Langevin dynamics

Here, we present efficient finite difference estimators for goal-oriented sensitivity indices with applications to the generalized Langevin equation (GLE). In particular, we apply these estimators to analyze an extended variable formulation of the GLE where other well known sensitivity analysis techniques such as the likelihood ratio method are not applicable to key parameters of interest. These easily implemented estimators are formed by coupling the nominal and perturbed dynamics appearing in the finite difference through a common driving noise or common random path. After developing a general framework for variance reduction via coupling, we demonstrate the optimality of the common random path coupling in the sense that it produces a minimal variance surrogate for the difference estimator relative to sampling dynamics driven by independent paths. In order to build intuition for the common random path coupling, we evaluate the efficiency of the proposed estimators for a comprehensive set of examples of interest in particle dynamics. These reduced variance difference estimators are also a useful tool for performing global sensitivity analysis and for investigating non-local perturbations of parameters, such as increasing the number of Prony modes active in an extended variable GLE.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A transferable classical force field to describe glyme based lithium solvate ionic liquids

A non-polarizable force field for lithium (Li + ) and bis(trifluoromethanesulfonyl)imide (TFSI – ) ions solvated in diglyme at around 0.2 mol fraction salt concentration was developed based on ab initio molecular dynamics (AIMD) simulations and a modified polymer consistent force field model. A force–torque matching based scheme, in conjunction with a genetic algorithm, was used to determine the Lennard-Jones (LJ) parameters of the ion–ion and ion–solvent interactions. This force field includes a partial charge scaling factor and a scaling factor for the 1–4 interactions. The resulting force field successfully reproduces the radial distribution function of the AIMD simulations and shows better agreement compared to the unmodified force field. The new force field was then used to simulate salt solutions with glymes of increasing chain lengths and different salt concentrations. The comparison of the MD simulations, using the new force field, with experimental data at different salt concentrations and AIMD simulations on equimolar concentrations of the triglyme system demonstrates the transferability of the force field parameters to longer glymes and higher salt concentrations. Furthermore, the force field appears to reproduce the features of the experimental x-ray structure factors, suggesting accuracy beyond the first solvation shell, for equimolar salt solutions using both triglyme and tetraglyme as the solvent. Altogether, the new force field was found to accurately reproduce the molecular descriptions of LiTFSI-glyme systems not only at various salt concentrations but also with glymes of different chain lengths. Thus, the new force field provides a useful and accurate tool to perform in silico studies of this family of systems at the atomistic level.

25 ENERGY STORAGE↗
DOE OSTI2024

A modular and extensible CHARMM-compatible model for all-atom simulation of polypeptoids

Peptoids (N-substituted glycines) are a class of sequence-defined synthetic peptidomimetic polymers with applications including drug delivery, catalysis, and biomimicry. Classical molecular simulations have been used to predict and understand the conformational dynamics of single chains and their self-assembly into morphologies including sheets, tubes, spheres, and fibrils. The CGenFF-NTOID model based on the CHARMM General Force Field has demonstrated success in accurate all-atom molecular modeling of peptoid structure and thermodynamics. Extension of this force field to new peptoid side chains has historically required reparameterization of side chain bonded interactions against ab initio data. This fitting protocol improves the accuracy of the force field but is also burdensome and precludes modular extensibility of the model to arbitrary peptoid sequences. In this work, we develop and demonstrate a Modular Side Chain CGenFF-NTOID (MoSiC-CGenFF-NTOID) as an extension of CGenFF-NTOID employing a modular decomposition of the peptoid backbone and side chain parameterizations, wherein arbitrary side chains within the large family of substituted methyl groups (i.e., –CH 3 , –CH 2 R, –CHRR', and –CRR'R") are directly ported from CGenFF. We validate this approach against ab initio calculations and experimental data to develop a MoSiC-CGenFF-NTOID model for all 20 natural amino acid side chains along with 13 commonly used synthetic side chains and present an extensible paradigm to efficiently determine whether a novel side chain can be directly incorporated into the model or whether refitting of the CGenFF parameters is warranted. We make the model freely available to the community along with a tool to perform automated initial structure generation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Flat-histogram extrapolation as a useful tool in the age of big data

In this work, we review recent work by the authors to revisit the concept of extrapolating thermodynamic properties of classical systems using statistical mechanical principles. Specifically, we discuss how the combination of these principles with biased sampling techniques enables the prediction of free energy landscapes and other detailed information, such as structural properties, of the system in question. Remarkably accurate estimates of physical properties across a broad range of conditions have been achieved using this approach, greatly reducing the number of simulations needed to explore a given system's behaviour. While approximate, these extrapolations significantly amplify the amount of reasonably accurate information that can be extracted from simulations enabling a small set of them to feed data-intensive regression algorithms such as neural networks. Thus, this extrapolation methodology represents a useful tool for performing tasks such as high-throughput screening of physical properties, optimising force field parameters, exploring equilibrium phase behaviour, and enabling theory-guided data science for these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Augmented signal processing in Liquid Argon Time Projection Chambers with a deep neural network

The Liquid Argon Time Projection Chamber (LArTPC) is an advanced neutrino detector technology widely used in recent and upcoming accelerator neutrino experiments. It features a low energy threshold and high spatial resolution that allow for comprehensive reconstruction of event topologies. In current-generation LArTPCs, the recorded data consist of digitized waveforms on wires produced by induced signal on wires of drifting ionization electrons, which can also be viewed as two-dimensional (2D) (time versus wire) projection images of charged-particle trajectories. For such an imaging detector, one critical step is the signal processing that reconstructs the original charge projections from the recorded 2D images. For the first time, we introduce a deep neural network in LArTPC signal processing to improve the signal region of interest detection. By combining domain knowledge (e.g., matching information from multiple wire planes) and deep learning, this method shows significant improvements over traditional methods. This work details the method, software tools, and performance evaluated with realistic detector simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Genetic and Structural Analysis of SARS-CoV-2 Spike Protein for Universal Epitope Selection

Evaluation of immunogenic epitopes for universal vaccine development in the face of ongoing SARS-CoV-2 evolution remains a challenge. Herein, we investigate the genetic and structural conservation of an immunogenically relevant epitope (C662–C671) of spike (S) protein across SARS-CoV-2 variants to determine its potential utility as a broad-spectrum vaccine candidate against coronavirus diseases. Comparative sequence analysis, structural assessment, and molecular dynamics simulations of C662–C671 epitope were performed. Mathematical tools were employed to determine its mutational cost. We found that the amino acid sequence of C662–C671 epitope is entirely conserved across the observed major variants of SARS-CoV-2 in addition to SARS-CoV. Its conformation and accessibility are predicted to be conserved, even in the highly mutated Omicron variant. Costly mutational rate in the context of energy expenditure in genome replication and translation can explain this strict conservation. These observations may herald an approach to developing vaccine candidates for universal protection against emergent variants of coronavirus.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Modeling of transient interference phenomena in colinear laser spectroscopy

Colinear laser spectroscopy of fast atomic beams has been established as one of the main tools to perform precision experiments with atoms containing short-lived nuclei. Although highly sensitive, the spectral resolution of these techniques is typically limited to several MHz. Here, we study the use of transient interference phenomena to potentially improve the experimental resolution. Previous attempts to implement Ramsey-type measurements with fast beams were limited by the lack of understanding of the observed line shapes. Additionally, by using a simple model, we provide a satisfactory description of the previously observed line shapes and propose alternative experimental schemes to improve the resolution in fast ion-beam experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗