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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?

Even though nucleation is ubiquitous in different science and engineering problems, investigating nucleation is extremely difficult due to the complicated ranges of time and length scales involved. In this work, we simulate NaCl nucleation in both molten and aqueous environments using enhanced sampling of all-atom molecular dynamics with deep-learning-based estimation of reaction coordinates. By incorporating various structural order parameters and learning the reaction coordinate as a function thereof, we achieve significantly improved sampling relative to traditional ad hoc descriptions of what drives nucleation, particularly in an aqueous medium. Our results reveal a one-step nucleation mechanism in both environments, with reaction coordinate analysis highlighting the importance of local ion density in distinguishing solid and liquid states. However, although fluctuations in the local ion density are necessary to drive nucleation, they are not sufficient. Our analysis shows that near the transition states, descriptors such as enthalpy and local structure become crucial. Furthermore, our protocol proposed here enables robust nucleation analysis and phase sampling and could offer insights into nucleation mechanisms for generic small molecules in different environments.

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

Validation of Hadron Mass Correction Schemes in Deep Inelastic Scattering at Low Energy Transfer

One method of describing the quark-gluon of the structure proton relies on factorizing its cross-section into a process-dependent short distance element and an independent long distance element that quantifies the quark and gluon momentum distributions within the proton. This research focuses on validating the kinematic range at which factorization theorems still accurately describe the cross-section, in particular for events that simulate scattering on large momentum quarks, that are sensitive to the details of the color mechanism. In this regime, effects which otherwise scale away at large energies, become non-negligible at low energies. The goal of this research is to assess the viability of an extended version of ?collinear factorization? recently proposed by J. Guerrero and A. Accardi, which includes kinematic corrections at quark level, known as ?hadron mass corrections?, to account for the masses of the quarks and the target. To accomplish this, deep inelastic scattering events are simulated using a realistic model of deep inelastic scattering, in which one may analytically calculate both the structure functions and the quark distribution functions. These simulated experiments are then used to test the viability of the proposed factorization theorem by fitting the quark distributions and comparing these to the analytically calculable ones. It is found that the viability of hadron mass corrections in low energy scattering experiments, such as those at Jefferson Lab, extends beyond the kinematic range suggested by analytic calculations alone, provided that residual higher twist corrections are simultaneously fitted to the data.

Krause, Andrew↗
DOE OSTI2022

Verification of a fully kinetic ion model for electromagnetic simulations of high-frequency waves in toroidal geometry

For the research of high-frequency electromagnetic waves in tokamaks, an electromagnetic simulation model, in which the ion dynamics is described by a six-dimensional Vlasov equation and the electron dynamics is described by a drift kinetic equation, is formulated and implemented in the global gyrokinetic toroidal code (GTC). Analytic dispersion relations are derived in reduced systems and compared with various theories to verify the model. Linear simulations of a generalized ion Bernstein wave and ion cyclotron emission are verified by comparing the GTC simulation results with analytic dispersion relation theory and magnetoacoustic cyclotron instability theory, respectively, in cylindrical geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations

We analyze the internal structure and hydration properties of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) oligoelectrolyte multilayers at early stages of their layer-by-layer growth process. Our study is based on large-scale molecular dynamics simulations with atomistic resolution that we presented recently [Sánchez et al., Soft Matter 2019, 15, 9437], in which we produced the first four deposition cycles of a multilayer obtained by alternate exposure of a flat silica substrate to aqueous electrolyte solutions of such polymers at 0.1M of NaCl. In contrast to any previous work, here we perform a local structural analysis that allows us to determine the dependence of the multilayer properties on the distance to the substrate. We prove that the large accumulation of water and ions next to the substrate observed in previous overall measurements actually decreases the degree of intrinsic charge compensation, but this remains as the main mechanism within the interface region. We show that the range of influence of the substrate reaches approximately 3 nm, whereas the structure of the outer region is rather independent from the position. This detailed characterization is essential for the development of accurate mesoscale models able to reach length and time scales of technological interest.

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

Exploration of cross-beam energy transfer mitigation constraints for designing an ignition-scale direct-drive inertial confinement fusion driver

The compression of direct-drive inertial confinement fusion (ICF) targets is strongly impacted by cross-beam energy transfer (CBET), a laser-plasma instability that limits ablation pressure by redirecting laser energy outward and that is projected to be mitigated by laser bandwidth. Here, we explore various CBET mitigation constraints to guide the design of future ICF facilities. First, we find that the flat, Gaussian, and Lorentzian spectral shapes have similar CBET mitigation properties, and a flat shape with nine spectral lines is a good surrogate for what can be obtained with other spectral shapes. Then, we conduct a comprehensive study across energy scales and ignition designs. 3D hydrodynamic simulations are used to derive an analytical model for the expected CBET mitigation as a function of laser and plasma parameters. From this model, we study the bandwidth requirements of conventional and shock ignition designs across four different energy scales and find that they require between 0.5 and 3±0.2% relative bandwidth. Further, best mitigation is achieved when the beam radius over critical radius R b /R c is kept low during the drive while the plasma temperature is kept high. In a steady state, we find that the bandwidth required to mitigate 85% of CBET scales as (R b /R c ) 2.15 L n –0.58 I 0.7 , where L n is the density scale length, and I the laser intensity. Finally, we find that the chamber beam port layout does not influence CBET mitigation. In the case of a driver using many monochromatic beamlets, we find that ~10 beamlets per port is required, with diminishing returns above ~20.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

A digital twin platform for building performance monitoring and optimization: Performance simulation and case studies

Advancements in sensor technology, data analytics, affordable compute, and communication infrastructure have paved the way for Digital Twin technology in optimizing building operations and controls. This study presents the development of an open and interoperable web-based Digital Twin platform for integrating diverse data streams and facilitating effective user interactions. The platform utilizes modern technologies for the web framework and time-series data management, ensuring scalability and responsiveness. The backend supports seamless integration of diverse data sources and emulators, incorporating data from building sensors and meters, external weather Application Programming Interfaces, and advanced EnergyPlus simulation models of the building and its energy systems including the Distributed Energy Resources that are formulated in Functional Mockup Units. A simulation case study was conducted with FlexLab, a test facility on Lawrence Berkeley National Laboratory campus. The case study includes normal operations, Distributed Energy Resource integration, and power outage scenarios, to illustrate the Digital Twin’s ability to provide critical insights into energy performance and thermal resilience. The results demonstrated the platform’s potential as a decision-support tool for optimizing building energy performance and enhancing resilience against extreme weather events. Future work will focus on deploying the Digital Twin platform to a real building for field validation, extending its capabilities to cover more scenarios such as bidirectional Electric Vehicle interactions, and enhancing user engagement.

EnergyPlus↗
DOE OSTI2024

Effect of reaction media on hydrogenolysis of polyethylene plastic waste: Polymer-surface interactions in small alkane/polymer blends

The polymer reaction media and its properties can be altered by recycling a fraction of liquid products or adding alkane solvents. Less clear is whether this strategy affects hydrogenolysis. Herein, we investigated the effect of short-chain alkanes C n consisting of n carbons (n=8, 16, and 32) on the upcycling of high-density polyethylene (HDPE) plastic waste to lubricant-range products over Ru/TiO 2 catalysts by multiscale simulations and experiments. First, we trained a force field for polymer/surface interactions on a Ru 22 nanoparticle (NP) supported on TiO 2 . Using replica exchange molecular dynamics simulations, we studied the effect of small hydrocarbons on the adsorption of a surrogate polymer, C 142 , on the catalyst. We found segregation of long chains (C 142 ) at the catalyst surface due to the enthalpy gained by adsorbing more C-C bonds of the long chains, compensating for entropic losses upon adsorption. Short-chain molecules decrease the adsorbed carbons of long chains on the Ru NP due to blocking Ru active sites. Compared to the bulk chains, competitive adsorption results in a broader, heavy-tailed distribution of end-to-end distance of adsorbed chains. Our experiments demonstrated that catalyst activity declines significantly beyond simple dilution due to changes in polymer adsorption, and tuning the reaction media by creating suitable blends impacts hydrogenolysis. Density distributions for a 50:50%wt mixture of PP and PE show that PE chains are segregated at the surface, so they are prone to C-C bond breaking much faster than PP chains. H/D exchange experiments show preferential deuteration of PE, while CH 3 groups of PP remain undeuterated. Furthermore, this may be explained by the preferential sorption of PE over PP, leading to specific distribution in the polymer blend.

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

A Molecular View of Methane Activation on Ni(111) through Enhanced Sampling and Machine Learning

A combination of machine learned interatomic potentials (MLIPs) and enhanced sampling simulations is used to investigate the activation of methane on a Ni(111) surface. The work entails the development and iterative refinement of MLIPs, initially trained on a dataset constructed via ab initio molecular dynamics (AIMD) simulations, supplemented by adaptive biasing forces, to enrich the sampling of catalytically relevant configurations. Our results reveal that by incorporating collective variables that capture the behavior of the reactant molecule, as well as additional frames that describe the dynamic response of the catalytic surface, it is possible to enhance considerably the accuracy of predicted energies and forces. By employing enhanced sampling schemes in the refinement of the MLIP, we systematically explore the potential energy surface, leading to a refined MLIP capable of predicting DFT-level energies and forces and replicating key geometric characteristics of the catalytic system. The resulting free energy landscapes at several temperatures provide a detailed view of the thermodynamics and dynamics of methane activation. Specifically, as methane approaches and dissociates on the catalytic surface, the process involves the dynamic interplay of CH 4 and the Ni catalyst that includes both enthalpic and entropic contributions. The progression towards the transition state involves an CH 4 moiety that is increasingly restrained in its ability to rotate or translate, while the stage following the transition state is characterized by a notable rise of the Ni atom that interacts with the cleaved C–H bond. Furthermore, this leads to an increase in the mobility of the adsorbed species, a feature that becomes more pronounced at higher temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Structural Stability of a Stiffened Aluminum Fuselage Panel Subjected to Combined Mechanical and Internal Pressure Loads

Results from an experimental and analytical study of a curved stiffened aluminum panel subjected to combined mechanical and internal pressure loads are presented. The panel loading conditions were simulated using a D-box test fixture. Analytical buckling load results calculated from a finite element analysis are presented and compared to experimental results. Buckling results presented indicate that the buckling load of the fuselage panel is significantly influenced by internal pressure loading. The experimental results suggest that the stress distribution is uniform in the panel prior to buckling. Nonlinear finite element analysis results correlates well with experimental results up to buckling.

Rouse, Marshall↗
NASA NTRS1999

Study of Magnetic Damping Effect on Convection and Solidification Under G-Jitter Conditions

As shown by NASA resources dedicated to measuring residual gravity (SAMS and OARE systems), g-jitter is a critical issue affecting space experiments on solidification processing of materials. This study aims to provide, through extensive numerical simulations and ground based experiments, an assessment of the use of magnetic fields in combination with microgravity to reduce the g-jitter induced convective flows in space processing systems. We have so far completed asymptotic analyses based on the analytical solutions for g-jitter driven flow and magnetic field damping effects for a simple one-dimensional parallel plate configuration, and developed both 2-D and 3-D numerical models for g-jitter driven flows in simple solidification systems with and without presence of an applied magnetic field. Numerical models have been checked with the analytical solutions and have been applied to simulate the convective flows and mass transfer using both synthetic g-jitter functions and the g-jitter data taken from space flight. Some useful findings have been obtained from the analyses and the modeling results. Some key points may be summarized as follows: (1) the amplitude of the oscillating velocity decreases at a rate inversely proportional to the g-jitter frequency and with an increase in the applied magnetic field; (2) the induced flow approximately oscillates at the same frequency as the affecting g-jitter, but out of a phase angle; (3) the phase angle is a complicated function of geometry, applied magnetic field, temperature gradient and frequency; (4) g-jitter driven flows exhibit a complex fluid flow pattern evolving in time; (5) the damping effect is more effective for low frequency flows; and (6) the applied magnetic field helps to reduce the variation of solutal distribution along the solid-liquid interface. Work in progress includes numerical simulations and ground-based measurements. Both 2-D and 3-D numerical simulations are being continued to obtain further information on g-jitter driven flows and magnetic field effects. A physical model for ground-based measurements is completed and some measurements of the oscillating convection are being taken on the physical model. The comparison of the measurements with numerical simulations is in progress. Additional work planned in the project will also involve extending the 2-D numerical model to include the solidification phenomena with the presence of both g-jitter and magnetic fields.

Li, Ben Q.↗
NASA NTRSDate not supplied

Advancing xEMU Lunar Dust Mitigation Devices

Fine, electrically charged, glass like dust particles caused significant damage to the Apollo EMU9 during lunar EVAs, identified as one of the greatest challenges to future exploration. Passive Lunar Dust Mitigation Devices (LDMD) were developed, within a SBIR Phase II, to prohibit this dust from interrupting venting space suit component operation. A Computational Fluid-Dynamics and Discrete Element Method (CFD-DEM) Simulation Tool was developed at the University of Colorado, Boulder to predict venting gas flow ability to self-clean adhered dust particles from LDMD surfaces. Lunar dust properties (i.e., adhesion and cohesion strengths) required to complete Simulation Tool analysis are relatively unknown due to considerable differences between the Earth and the Moon (i.e., gravity, humidity) and due to an absence of dust particles in their native state. Analytically determining gas flow velocity, density and direction within the fluid Boundary Layer, microns from LDMD surfaces presented a second challenge. Dusty Plasma Chamber testing is being performed at Auburn University, Auburn to observe electrostatically charged dust behavior as it adheres to LDMD prototypes and specific geometry and is then blown away by metered gas flow. Test articles were developed to offer insight into the impact of different flow geometries, surface roughness and dust removal within the gas Boundary-Layer. Observed dust behavior is currently being developed to support the CFD-DEM analysis. Many Simulation Tool analytical cases have been processed to support the intention of completing sensitivity studies to assess how different dust adherence values and Boundary Layer fluid properties impact LDMD self-cleaning effectivity.

Thomas J Stapleton↗
DOE OSTI2024

Pre-equilibrium photons from the early stages of heavy-ion collisions

Abstract We use QCD kinetic theory to compute photon production in the chemically equilibrating Quark-Gluon Plasma created in the early stages of high-energy heavy-ion collisions. We do a detailed comparison of pre-equilibrium photon rates to the thermal photon production. We show that the photon spectrum radiated from a hydrodynamic attractor evolution satisfies a simple scaling form in terms of the specific shear viscosityη/sand entropy densitydS/dζ∼ (Tτ 1/3 ) 3/2 ∞ . We confirm the analytical predictions with numerical kinetic theory simulations. We use the extracted scaling function to compute the pre-equilibrium photon contribution in$$ \sqrt{s_{NN}} $$ s NN = 2.76 TeV 0–20% PbPb collisions. We demonstrate that our matching procedure allows for a smooth switching from pre-equilibrium kinetic to thermal hydrodynamic photon production. Finally, our publicly available implementation can be straightforwardly added to existing heavy ion models.

Physics↗
DOE OSTI2026

Splat Quenching as a High Throughput Rapid Solidification Testing Method for Developing Additive Manufacturing Alloys

Splat quenching as a high throughput rapid solidification screening tool is evaluated. Samples were made using known alloys (SS316, IN625, Ti-5553) to evaluate and establish the microstructures for a variety of alloy systems as well as the predicted cooling rates. The samples are inductively heated and levitated prior to being struck between two platens that produce a high contact pressure and a thin sample resulting in cooling rates on the order of 10 6 to 10 7 K/s. Process parameters were evaluated with analytical models in addition to numerical simulations to provide an effect of process variables such as substrate material, melt superheat, and platen velocity on the resulting solidification. The splat thickness was found to be controlled by platen velocity, melt superheat, as well as the feedstock volume. The sample thickness is the key controlling factor for varying the average cooling rate experienced by the splat quenched sample. The splat quenching techniques can reach regions of rapid solidification space that meet and exceed laser and electron beam techniques across the sample. In conclusion, the results of the study provide a useful foundation in understanding the splat quenching technique and its potential as a low effort tool to explore rapid solidification effects on alloys.

Alloy Design↗
DOE OSTI2025

Observable measurement-induced transitions

One of the main postulates of quantum mechanics is that measurements destroy quantum coherence (wave function collapse). Recently it was discovered that in a many-body system dilute local measurements still preserve some coherence across the entire system. As the measurement density is increased, a phase transition occurs that is characterized by the disentanglement of different parts of the system. Unfortunately, this transition is impossible to observe experimentally for macroscopic systems because it requires an exponentially costly full tomography of the many-body wave function or a comparison with the simulation on an oracle classical computer. In this work we report the discovery of another measurement-induced phase transition that can be observed experimentally if quantum dynamics can be reversed. On one side of this phase transition the quantum information encoded in some part of the Hilbert space is fully recovered after the time inversion. On the other side, all quantum information is corrupted. This transition also manifests itself as the change in the behavior of the probability to observe the same measurement outcome in the process that consists of identical blocks repeated many times. In each block the unitary evolution is followed by the measurement. On one side of the transition the probability decreases exponentially with the number of repetitions, on the other it tends to a constant as the number of repetitions is increased. We confirm the existence of the proposed phase transition through numerical simulations of realistic quantum circuits and analytical calculations using an effective random-matrix theory model.

Measurement-induced phase transitions↗
DOE OSTI2024

A new re-redistribution scheme for weighted state redistribution with adaptive mesh refinement

State redistribution (SRD) is a recently developed technique for stabilizing cut cells that result from finite-volume embedded boundary methods. SRD has been successfully applied to a variety of compressible and incompressible flow problems. When used in conjunction with adaptive mesh refinement (AMR), additional steps are needed to preserve the accuracy and conservation properties of the solution if the embedded boundary is not restricted to a single level of the mesh hierarchy. In this work, we extend the weighted state redistribution algorithm to cases where cut cells live at or near a coarse-fine interface within the domain. Here, we present numerical results that demonstrate that the algorithm is conservative when the coarse-fine interface intersects the embedded boundary. Additionally we compare the numerical solution of the Sod shock tube problem in an inclined cylinder with the analytic solution, and we compare the simulation of a shock hitting a cylindrical obstacle with experimental data. Finally we demonstrate the methodology for simulation of the multicomponent compressible Navier-Stokes equations in a piston-bowl geometry, and discuss the computational efficiency gained by not requiring the entire embedded boundary to be defined at the finest level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Microstructure-based modeling of inner oxygen pressure in solid oxide electrolysis cells: Analysis of electrode delamination and mitigation

One major degradation mechanism during long-term operation of solid oxide electrolysis cells (SOECs) is delamination of oxygen electrodes (OEs). The driving force for the electrode delamination could be the generated high inner oxygen pressure near the electrode-electrolyte interface during operation. However, the effects of transport properties and electrode thickness on the inner oxygen partial pressure are not well understood. Here a microstructure-based electrochemical model, which includes the conduction of electrons and oxygen ions coupled with Butler-Volmer-type chemical reactions at triple-phase-boundaries (TPBs), is employed to investigate the oxygen pressure in lanthanum strontium manganate (LSM)-based SOECs. The model is applied to both two-dimensional (2D) prototype microstructures and three-dimensional (3D) realistic microstructures, and the oxygen pressure is analyzed as a function of transport properties and electrode thickness under both potentiostatic and galvanostatic operations. The simulation results suggest strategies to suppress electrode delamination. The simulation results are compared to an analytical solution, and the discrepancies are attributed to the Butler-Volmer-type kinetics included in the microstructure-based model.

25 ENERGY STORAGE↗
DOE OSTI2023

Non-unimodal and non-concave relationships in the network Macroscopic Fundamental Diagram caused by hierarchical streets

Unimodal, concave relationships between average network productivity and accumulation or density aggregated across spatially compact regions of urban networks—so called network Macroscopic Fundamental Diagrams (MFDs)—have recently been shown to exist on homogeneous street networks. When present, MFD relationships facilitate the modeling of traffic congestion at a regional level and have led to the development of various regional traffic control strategies. However, real street networks are not homogeneous—they generally have a hierarchical structure where some streets (e.g., arterials) promote higher mobility than others (e.g., local roads). Here, this paper examines how the presence of hierarchical roadway structures may potentially cause non-unimodal patterns in a network's MFD. These are observed using three types of tools: analytical models of simple network structures, simulations of various idealized roadway networks, and empirical data. The impacts of street hierarchy depend on how vehicles use different roadway types to move within the network; i.e., their routing strategy. The findings suggest that the presence of roadway hierarchies may lead to MFDs that have non-unimodal or non-concave patterns on the free-flow branch when vehicles route themselves according to user equilibrium principles, which is closest to what would be observed in realistic situations. Such patterns are contrary to what is traditionally assumed in most MFD-based modeling frameworks. However, the unimodal and concave MFD should be expected under system optimal routing conditions that maximize network productivity for a given traffic state.

42 ENGINEERING↗