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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Probing the Mechanism of Selective Phosphate Adsorption from Wastewater Using Aqueous and Synchrotron X-ray Characterization

Ion exchange shows promise for recovering phosphate from wastewater as value-added products, but requires high phosphate selectivity to compete with conventional treatment. Hybrid anion exchange (HAIX) resins, which contain non-selective basic functional groups and selective iron oxide nanoparticles (FeOnp), can effectively remove phosphate from wastewater. However, knowledge gaps remain regarding the mechanisms of phosphate selectivity and influence of competing ions, hindering needed efforts to model adsorption dynamics and design scalable adsorption processes for varying wastewaters. To address these gaps, we integrated aqueous-phase adsorption analysis with solid-phase, synchrotron-based X-ray characterization; this integration facilitated elucidation of the distribution and speciation of iron, phosphate, and competing anions on HAIX resins. We compared a quaternary ammonium-functionalized HAIX resin (SBA) to a tertiary amine version (WBA) to determine the role of functional groups. X-ray radiography revealed differences in FeOnp speciation (goethite vs. ferrihydrite) and distribution (peripheral vs. homogeneous) between the resins, resulting in varied phosphate affinity and intraparticle diffusion resistance. Using micro-X-ray fluorescence (μ-XRF) and micro-X-ray absorption near-edge structure (μ-XANES) spectroscopy, we identified differences in where and how phosphate binds across resin types and wastewaters. Across wastewater compositions, FeOnp sites in WBA contribute more to phosphate adsorption than in SBA, possibly due to variations in Fe distribution and speciation. Phosphate adsorption densities calculated from quantitative μ-XRF maps matched those from aqueous analysis, demonstrating the effectiveness of this integrated approach. Altogether, results demonstrate the use of synchrotron-based X-ray characterization for investigating adsorption mechanisms and advance HAIX as a phosphate recovery technology from complex wastewaters.

Nutrient recovery↗
DOE OSTI2022

Conformational spread drives the evolution of the calcium–calmodulin protein kinase II

The calcium calmodulin (Ca 2+ /CaM) dependent protein kinase II (CaMKII) decodes Ca 2+ frequency oscillations. The CaMKIIα isoform is predominantly expressed in the brain and has a central role in learning. I matched residue and organismal evolution with collective motions deduced from the atomic structure of the human CaMKIIα holoenzyme to learn how its ring architecture abets function. Protein dynamic simulations showed its peripheral kinase domains (KDs) are conformationally coupled via lateral spread along the central hub. The underlying β-sheet motions in the hub or association domain (AD) were deconvolved into dynamic couplings based on mutual information. They mapped onto a coevolved residue network to partition the AD into two distinct sectors. A second, energetically stressed sector was added to ancient bacterial enzyme dimers for assembly of the ringed hub. The continued evolution of the holoenzyme after AD–KD fusion targeted the sector’s ring contacts coupled to the KD. Among isoforms, the α isoform emerged last and, it alone, mutated rapidly after the poikilotherm–homeotherm jump to match the evolution of memory. The correlation between dynamics and evolution of the CaMKII AD argues single residue substitutions fine-tune hub conformational spread. The fine-tuning could increase CaMKIIα Ca 2+ frequency response range for complex learning functions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Computational Estimation by Scientific Data Mining with Classical Methods to Automate Learning Strategies of Scientists

Experimental results are often plotted as 2-dimensional graphical plots (aka graphs) in scientific domains depicting dependent versus independent variables to aid visual analysis of processes. Repeatedly performing laboratory experiments consumes significant time and resources, motivating the need for computational estimation. The goals are to estimate the graph obtained in an experiment given its input conditions, and to estimate the conditions that would lead to a desired graph. Existing estimation approaches often do not meet accuracy and efficiency needs of targeted applications. We develop a computational estimation approach called AutoDomainMine that integrates clustering and classification over complex scientific data in a framework so as to automate classical learning methods of scientists. Knowledge discovered thereby from a database of existing experiments serves as the basis for estimation. Challenges include preserving domain semantics in clustering, finding matching strategies in classification, striking a good balance between elaboration and conciseness while displaying estimation results based on needs of targeted users, and deriving objective measures to capture subjective user interests. These and other challenges are addressed in this work. The AutoDomainMine approach is used to build a computational estimation system, rigorously evaluated with real data in Materials Science. Our evaluation confirms that AutoDomainMine provides desired accuracy and efficiency in computational estimation. It is extendable to other science and engineering domains as proved by adaptation of its sub-processes within fields such as Bioinformatics and Nanotechnology.

Computer Science↗
DOE OSTI2026

Beam Performance of the Positron Transport Line for CEBAF Positron Upgrade

The Low Energy Recirculator Facility (LERF) at Jefferson Lab, formerly operated for the Free-Electron Laser program, has been proposed as the injector complex for the planned 12 GeV CEBAF positron upgrade (Ce+BAF), with an additional pathway to support a potential 22 GeV CEBAF electron upgrade. In this configuration, LERF would generate and pre-accelerate positrons to 123 MeV, matching the present injection energy into the North Linac. Due to the relatively large emittance expected from the positron source, a comprehensive acceptance study has been performed from LERF through the CEBAF recirculating linacs and beam transport lines to the experimental halls. The objective is to establish the positron phase-space acceptance and provide design feedback to the positron production and capture systems. Furthermore, given CEBAF’s capability to deliver highly polarized beams, spin-tracking simulations have been carried out including magnet imperfections, alignment errors, and synchrotron-radiation–induced energy spread. Particular attention is given to the evolution of the spin tune and the corresponding depolarization mechanisms along the beam delivery path, especially for providing longitudinal polarization at the experimental halls. These results inform injector design choices and assess the overall feasibility of delivering high-polarization positron beams in CEBAF.

Ogur, S. [Thomas Jefferson National Accelerator Fa↗
NASA NTRS1989

Connectionist model-based stereo vision for telerobotics

Autonomous stereo vision for range measurement could greatly enhance the performance of telerobotic systems. Stereo vision could be a key component for autonomous object recognition and localization, thus enabling the system to perform low-level tasks, and allowing a human operator to perform a supervisory role. The central difficulty in stereo vision is the ambiguity in matching corresponding points in the left and right images. However, if one has a priori knowledge of the characteristics of the objects in the scene, as is often the case in telerobotics, a model-based approach can be taken. Researchers describe how matching ambiguities can be resolved by ensuring that the resulting three-dimensional points are consistent with surface models of the expected objects. A four-layer neural network hierarchy is used in which surface models of increasing complexity are represented in successive layers. These models are represented using a connectionist scheme called parameter networks, in which a parametrized object (for example, a planar patch p=f(h,m sub x, m sub y) is represented by a collection of processing units, each of which corresponds to a distinct combination of parameter values. The activity level of each unit in the parameter network can be thought of as representing the confidence with which the hypothesis represented by that unit is believed. Weights in the network are set so as to implement gradient descent in an energy function.

Hoff, William↗
NASA NTRS1992

Development of an advanced spacecraft tandem mass spectrometer

The purpose of this research was to apply current advanced technology in electronics and materials to the development of a miniaturized Tandem Mass Spectrometer that would have the potential for future development into a package suitable for spacecraft use. The mass spectrometer to be used as a basis for the tandem instrument would be a magnetic sector instrument, of Nier-Johnson configuration, as used on the Viking Mars Lander mission. This instrument configuration would then be matched with a suitable second stage MS to provide the benefits of tandem MS operation for rapid identification of unknown organic compounds. This tandem instrument is configured with a newly designed GC system to aid in separation of complex mixtures prior to MS analysis. A number of important results were achieved in the course of this project. Among them were the development of a miniaturized GC subsystem, with a unique desorber-injector, fully temperature feedback controlled oven with powered cooling for rapid reset to ambient conditions, a unique combination inlet system to the MS that provides for both membrane sampling and direct capillary column sample transfer, a compact and ruggedized alignment configuration for the MS, an improved ion source design for increased sensitivity, and a simple, rugged tandem MS configuration that is particularly adaptable to spacecraft use because of its low power and low vacuum pumping requirements. The potential applications of this research include use in manned spacecraft like the space station as a real-time detection and warning device for the presence of potentially harmful trace contaminants of the spacecraft atmosphere, use as an analytical device for evaluating samples collected on the Moon or a planetary surface, or even use in connection with monitoring potentially hazardous conditions that may exist in terrestrial locations such as launch pads, environmental test chambers or other sensitive areas. Commercial development of the technology could lead to a new family of environmental test instruments that would be small and portable, yet would give quick analyses of complex samples.

Drew, Russell C.↗
NASA NTRS2005

Project Apollo: The Tough Decisions

The report reviews the major Mercury and then Gemini precursors for the Apollo mission program and its development and mission sequence. But, very importantly, it describes the major and often complex deliberations that encouraged inputs from the broad range of informed internal Agency individuals in order to arrive at the resulting actions taken; it recognizes differences among their various views, including even sensitivities within the leadership of the Agency, and it acknowledges NASA's relationships with the President and key executive branch personnel, as well as the very important and often complex relationships with members of Congress. The process of writing this book was searching and comprehensive. The achievement of the world's first manned lunar landings, after the earlier Mercury and Gemini programs played catch-up to match the Soviet Union's advanced position, clearly established the United States' preeminence in space. Early in the book, Bob describes an extended meeting in the White House in which the President's views and those of Mr. Webb were seriously discussed. Bob tells how, through Apollo's lunar landing, NASA clearly met both President Kennedy's goal to overcome the Soviets' leadership image and James Webb's goal to use Apollo as a major part of his program to demonstrate U.S. technological preeminence.

Seamans, Robert C., Jr.↗
NASA NTRS2006

NASA Tech Briefs, September 2006

Topics covered include: Improving Thermomechanical Properties of SiC/SiC Composites; Aerogel/Particle Composites for Thermoelectric Devices; Patches for Repairing Ceramics and Ceramic- Matrix Composites; Lower-Conductivity Ceramic Materials for Thermal-Barrier Coatings; An Alternative for Emergency Preemption of Traffic Lights; Vehicle Transponder for Preemption of Traffic Lights; Automated Announcements of Approaching Emergency Vehicles; Intersection Monitor for Traffic-Light-Preemption System; Full-Duplex Digital Communication on a Single Laser Beam; Stabilizing Microwave Frequency of a Photonic Oscillator; Microwave Oscillators Based on Nonlinear WGM Resonators; Pointing Reference Scheme for Free-Space Optical Communications Systems; High-Level Performance Modeling of SAR Systems; Spectral Analysis Tool 6.2 for Windows; Multi-Platform Avionics Simulator; Silicon-Based Optical Modulator with Ferroelectric Layer; Multiplexing Transducers Based on Tunnel-Diode Oscillators; Scheduling with Automated Resolution of Conflicts; Symbolic Constraint Maintenance Grid; Discerning Trends in Performance Across Multiple Events; Magnetic Field Solver; Computing for Aiming a Spaceborne Bistatic- Radar Transmitter; 4-Vinyl-1,3-Dioxolane-2-One as an Additive for Li-Ion Cells; Probabilistic Prediction of Lifetimes of Ceramic Parts; STRANAL-PMC Version 2.0; Micromechanics and Piezo Enhancements of HyperSizer; Single-Phase Rare-Earth Oxide/Aluminum Oxide Glasses; Tilt/Tip/Piston Manipulator with Base-Mounted Actuators; Measurement of Model Noise in a Hard-Wall Wind Tunnel; Loci-STREAM Version 0.9; The Synergistic Engineering Environment; Reconfigurable Software for Controlling Formation Flying; More About the Tetrahedral Unstructured Software System; Computing Flows Using Chimera and Unstructured Grids; Avoiding Obstructions in Aiming a High-Gain Antenna; Analyzing Aeroelastic Stability of a Tilt-Rotor Aircraft; Tracking Positions and Attitudes of Mars Rovers; Stochastic Evolutionary Algorithms for Planning Robot Paths; Compressible Flow Toolbox; Rapid Aeroelastic Analysis of Blade Flutter in Turbomachines; General Flow-Solver Code for Turbomachinery Applications; Code for Multiblock CFD and Heat-Transfer Computations; Rotating-Pump Design Code; Covering a Crucible with Metal Containing Channels; Repairing Fractured Bones by Use of Bioabsorbable Composites; Kalman Filter for Calibrating a Telescope Focal Plane; Electronic Absolute Cartesian Autocollimator; Fiber-Optic Gratings for Lidar Measurements of Water Vapor; Simulating Responses of Gravitational-Wave Instrumentation; SOFTC: A Software Correlator for VLBI; Progress in Computational Simulation of Earthquakes; Database of Properties of Meteors; Computing Spacecraft Solar-Cell Damage by Charged Particles; Thermal Model of a Current-Carrying Wire in a Vacuum; Program for Analyzing Flows in a Complex Network; Program Predicts Performance of Optical Parametric Oscillators; Processing TES Level-1B Data; Automated Camera Calibration; Tracking the Martian CO2 Polar Ice Caps in Infrared Images; Processing TES Level-2 Data; SmaggIce Version 1.8; Solving the Swath Segment Selection Problem; The Spatial Standard Observer; Less-Complex Method of Classifying MPSK; Improvement in Recursive Hierarchical Segmentation of Data; Using Heaps in Recursive Hierarchical Segmentation of Data; Tool for Statistical Analysis and Display of Landing Sites; Automated Assignment of Proposals to Reviewers; Array-Pattern-Match Compiler for Opportunistic Data Analysis; Pre-Processor for Compression of Multispectral Image Data; Compressing Image Data While Limiting the Effects of Data Losses; Flight Operations Analysis Tool; Improvement in Visual Target Tracking for a Mobile Robot; Software for Simulating Air Traffic; Automated Vectorization of Decision-Based Algorithms; Grayscale Optical Correlator Workbench; "One-Stop Shopping" for Ocean Remote-Sensing and Model Data; State Analysis Database Tool; Generating CAHV and CAHVOmages with Shadows in ROAMS; Improving UDP/IP Transmission Without Increasing Congestion; FORTRAN Versions of Reformulated HFGMC Codes; Program for Editing Spacecraft Command Sequences; Flight-Tested Prototype of BEAM Software; Mission Scenario Development Workbench; Marsviewer; Tool for Analysis and Reduction of Scientific Data; ASPEN Version 3.0; Secure Display of Space-Exploration Images; Digital Front End for Wide-Band VLBI Science Receiver; Multifunctional Tanks for Spacecraft; Lightweight, Segmented, Mostly Silicon Telescope Mirror; Assistant for Analyzing Tropical-Rain-Mapping Radar Data; and Anion-Intercalating Cathodes for High-Energy- Density Cells.

Source record↗
DOE OSTI2023

An efficient protocol for excited states of large biochromophores

Efficient energy transport in photosynthetic antenna is a long-standing source of inspiration for artificial light harvesting materials. However, characterizing the excited states of the constituent chromophores poses a considerable challenge to mainstream quantum chemical and semiempirical excited state methods due to their size and complexity and the accuracy required to describe small but functionally important changes in their properties. In this paper, we explore an alternative approach to calculating the excited states of large biochromophores, exemplified by a specific method for calculating the Q y transition of bacteriochlorophyll a, which we name Chl-xTB. Using a diagonally dominant approximation to the Casida equation and a bespoke parameterization scheme, Chl-xTB can match time-dependent density functional theory’s accuracy and semiempirical speed for calculating the potential energy surfaces and absorption spectra of chlorophylls. We demonstrate that Chl-xTB (and other prospective realizations of our protocol) can be integrated into multiscale models, including concurrent excitonic and point-charge embedding frameworks, enabling the analysis of biochromophore networks in a native environment. We exploit this capability to probe the low-frequency spectral densities of excitonic energies and interchromophore interactions in the light harvesting antenna protein LH2 (light harvesting complex 2). The impact of low-frequency protein motion on interchromophore coupling and exciton transport has routinely been ignored due to the prohibitive costs of including it in simulations. Our results provide a more rigorous basis for continued use of this approximation by demonstrating that exciton transition energies are unaffected by low-frequency vibrational coupling to exciton interaction energies.

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

Mapping Glacier Basal Sliding Applying Machine Learning

During the RESOLVE project (“High-resolution imaging in subsurface geophysics: development of a multi-instrument platform for interdisciplinary research”), continuous surface displacement and seismic array observations were obtained on Glacier d’Argentière in the French Alps for 35 days in May 2018. The data set is used to perform a detailed study of targeted processes within the highly dynamic cryospheric environment. In particular, the physical processes controlling glacial basal motion are poorly understood and remain challenging to observe directly. Especially in the Alpine region for temperate based glaciers where the ice rapidly responds to changing climatic conditions and thus, processes are strongly intermittent in time and heterogeneous in space. Spatially dense seismic and Global Positioning System (GPS) measurements are analyzed applying machine learning to gain insight into the processes controlling glacial motions of Glacier d’Argentière. Using multiple bandpass-filtered copies of the continuous seismic waveforms, we compute energy-based features, develop a matched field beamforming catalog and include meteorological observations. Features describing the data are analyzed with a gradient boosting decision tree model to directly estimate the GPS displacements from the seismic noise. We posit that features of the seismic noise provide direct access to the dominant parameters that drive displacement on the highly variable and unsteady surface of the glacier. The machine learning model infers daily fluctuations and longer term trends. The results show on-ice displacement rates are strongly modulated by activity at the base of the glacier. The techniques presented provide a new approach to study glacial basal sliding and discover its full complexity.

58 GEOSCIENCES↗
DOE OSTI2021

Flux-pumped impedance-engineered broadband Josephson parametric amplifier

Broadband quantum-limited amplifiers play a critical role in the single-shot readout of superconducting qubits, but a popular implementation, the traveling wave parametric amplifier, involves a complex design and fabrication process. Here, we present a simple design for a Josephson parametric amplifier, using a lumped element resonator comprising a superconducting quantum interference device whose useful bandwidth is enhanced with an on-chip impedance-matching circuit. Additionally, we demonstrate a flux-coupling geometry that maximizes the coupling to the Josepson loop and minimizes spurious excitation of the amplifier resonant circuit. The amplifier, which operates in a flux-pumped mode, is demonstrated with a power gain of more than 20dB over a bandwidth of about 300MHz, where approximate noise measurements indicate quantum-limited pehrformance. A procedure is given for optimizing the bandwidth for this kind of amplifier, using a linearized circuit simulation while minimizing non-linearities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Many-Body Level Statistics of Single-Particle Quantum Chaos

We consider a noninteracting many-fermion system populating levels of a unitary random matrix ensemble (equivalent to the q = 2 complex Sachdev-Ye-Kitaev model)—a generic model of single-particle quantum chaos. We study the corresponding many-particle level statistics by calculating the spectral form factor analytically using algebraic methods of random matrix theory, and match it with an exact numerical simulation. Despite the integrability of the theory, the many-body spectral rigidity is found to have a surprisingly rich landscape. In particular, we find a residual repulsion of distant many-body levels stemming from single-particle chaos, together with islands of level attraction. These results are encoded in an exponential ramp in the spectral form factor, which we show to be a universal feature of nonergodic many-fermion systems embedded in a chaotic medium.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1980

Low order equivalent models of highly augmented aircraft determined from flight data using maximum likelihood estimation

This paper presents the results of a study of the feasibility of using low order equivalent mathematical models of a highly augmented aircraft, the F-8 digital fly-by-wire (DFBW), for flying qualities research. Increasingly complex models were formulated and evaluated using flight data and maximum likelihood estimation techniques. The aircraft actuator was modeled alone first. Next the equivalent derivatives were used to model the longitudinal unaugmented F-8 DFBW aircraft dynamics. The most complex model incorporated a pure time shift of the pilot input, a first order lag, and the basic longitudinal airframe model. This same model was then implemented for the F-8 DFBW aircraft in a highly augmented mode. Excellent matching of the dynamics resulted for this model, indicating that low order equivalent models which are good representations of the highly augmented F-8 DFBW aircraft can be formulated with these methods.

Shafer, M. F.↗
NASA NTRS1985

Flow visualization in the Space Shuttle's main engine

The analysis and design of the Space Shuttle's main engine (SSME) power head involved extended finite difference computations conducted on a supercomputer. Certain problems arise, however, in connection with such a computer, and it is pointed out that the massive output from such analyses can actually inhibit insight into physical behavior. It is, therefore, also important to develop effective techniques for computer-user data transfer which match the computer's computational speed. In order to satisfy such requirements, powerful engineering workstations and three-dimensional color computer graphics codes were employed in the computational fluid dynamics (CFD) analyses of the Shuttle's engine. Consequently, the complex physical characteristics of the SSME's hot-gas manifold could be quickly visualized, interpreted, and compared with alternative designs.

Belie, G.↗
NASA NTRS1987

Parallel processing for digital picture comparison

In picture processing an important problem is to identify two digital pictures of the same scene taken under different lighting conditions. This kind of problem can be found in remote sensing, satellite signal processing and the related areas. The identification can be done by transforming the gray levels so that the gray level histograms of the two pictures are closely matched. The transformation problem can be solved by using the packing method. Researchers propose a VLSI architecture consisting of m x n processing elements with extensive parallel and pipelining computation capabilities to speed up the transformation with the time complexity 0(max(m,n)), where m and n are the numbers of the gray levels of the input picture and the reference picture respectively. If using uniprocessor and a dynamic programming algorithm, the time complexity will be 0(m(3)xn). The algorithm partition problem, as an important issue in VLSI design, is discussed. Verification of the proposed architecture is also given.

Cheng, H. D.↗
NASA NTRS1990

Requirements for long-life mechanical cryocoolers for space applications

The growing demand for long wavelength infrared and submillimeter imaging instruments for space observational applications, together with the emergence of the multiyear life Oxford University Stirling cycle cooler, has led to a rapidly expanding near term commitment to mechanical cryocoolers throughout the subkelvin to 150 K temperature range for long-life space missions. To satisfy this growing commitment, emerging cryocoolers must successfully address not only the input power, cooling power, and mass constraints of the spacecraft and instruments, but also the broad array of complex interface requirements that critically affect successful integration to the sensitive instrument detectors. Generic requirements are presented for each of the cryocooler requirement areas, which are then contrasted with the projected capabilities of emerging space cryocoolers. The degree of match is used to highlight both the strengths of existing technologies and the areas in need of increased development.

Ross, R. G., Jr.↗
NASA NTRS2012

Does Dynamical Downscaling Introduce Novel Information in Climate Model Simulations of Recipitation Change over a Complex Topography Region?

Current climate and future climate-warming runs with the RegCM Regional Climate Model (RCM) at 50 and 11 km-resolutions forced by the ECHAM GCM are used to examine whether the increased resolution of the RCM introduces novel information in the precipitation field when the models are run for the mountainous region of the Hellenic peninsula. The model results are inter-compared with the resolution of the RCM output degraded to match that of the GCM, and it is found that in both the present and future climate runs the regional models produce more precipitation than the forcing GCM. At the same time, the RCM runs produce increases in precipitation with climate warming even though they are forced with a GCM that shows no precipitation change in the region. The additional precipitation is mostly concentrated over the mountain ranges, where orographic precipitation formation is expected to be a dominant mechanism. It is found that, when examined at the same resolution, the elevation heights of the GCM are lower than those of the averaged RCM in the areas of the main mountain ranges. It is also found that the majority of the difference in precipitation between the RCM and the GCM can be explained by their difference in topographic height. The study results indicate that, in complex topography regions, GCM predictions of precipitation change with climate warming may be dry biased due to the GCM smoothing of the regional topography.

Tselioudis, George↗
DOE OSTI2023

Reinforcement Learning-Guided Long-Timescale Simulation of Hydrogen Transport in Metals

Diffusion in alloys is an important class of atomic processes. However, atomistic simulations of diffusion in chemically complex solids are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of experimental interest. In this work, long-timescale simulation methods are developed using reinforcement learning (RL) that extends simulation capability to match the duration of experimental interest. Two special limits, RL transition kinetics simulator (TKS) and RL low-energy states sampler (LSS), are implemented and explained in detail, while the meaning of general RL are also discussed. As a testbed, hydrogen diffusivity is computed using RL TKS in pure metals and a medium entropy alloy, CrCoNi, and compared with experiments. The algorithm can produce counter-intuitive hydrogen-vacancy cooperative motion. We also demonstrate that RL LSS can accelerate the sampling of low-energy configurations compared to the Metropolis–Hastings algorithm, using hydrogen migration to copper (111) surface as an example.

36 MATERIALS SCIENCE↗