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At least 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Importance Sampling Model-Based Diffusion for Trajectory Optimization

Trajectory optimization for robotic systems remains a challenging problem. This is especially true for robotic systems featuring nonlinear dynamics and many degrees of freedom. Data-based or model-free diffusion has recently been popularized in the fields of artificial intelligence and trajectory optimization. Model-Based Diffusion provides a data-free method of trajectory optimization, trained at runtime on a system dynamics model, suitable for high-dimensional models. This paper examines how importance sampling can enhance the performance of Model-Based Diffusion for trajectory optimization. Here, we quantify the benefits of importance sampling across three long horizon planning tasks. These results show as much as a 13x improvement in sample efficiency depending on environment and optimization parameters.

Golembeski, Seth [Georgia Institute of Technology,↗
DOE OSTI2022

Coupled diffusion-deformation-damage model for polymers used in hydrogen infrastructure

The soft materials used in the infrastructure of hydrogen storage and distribution systems are vulnerable because exposure to high-pressure hydrogen can lead to mechanical damage and property degradation. Some materials, such as polymers, can undergo mechanical failure due to a phenomenon wherein hydrogen gas diffuses through the polymer chains and occupies preexisting cavities or voids inside the polymer material. If the hydrogen gas pressure is reduced more quickly than hydrogen can diffuse back out of the polymer which is necessary for some applications, the trapped hydrogen gas instead escapes by rupturing the material, causing surface blistering or permanent damage. In this study, a continuum mechanics-based fully coupled diffusion-deformation model with damage is developed to predict the stress distribution and damage propagation while the polymer undergoes rapid decompression failure. The hyperelastic material model, along with the maximum principal strain failure theory, was chosen for this study as it represents the nonlinear material response with brittle failure observed in uniaxial tensile tests perfectly. EPDM polymer was chosen for this study because of its commercial availability and common use in hydrogen storage and distribution system. It has superior mechanical properties, high and low temperature resistance, and certain compounds work well in hydrogen gas. This work is useful for design engineers to alter the parameters while manufacturing polymer composites to increase their performance in a high-pressure hydrogen environment.

Kulkarni, Shank S.↗
DOE OSTI2024

Persistent enhancement of exciton diffusivity in CsPbBr 3 nanocrystal solids

In semiconductors, exciton or charge carrier diffusivity is typically described as an inherent material property. Here, we show that the transport of excitons among CsPbBr 3 perovskite nanocrystals (NCs) depends markedly on how recently those NCs were occupied by a previous exciton. Using transient photoluminescence microscopy, we observe a striking dependence of the apparent exciton diffusivity on excitation laser power that does not arise from nonlinear exciton-exciton interactions or thermal heating. We interpret our observations with a model in which excitons cause NCs to transition to a long-lived metastable configuration that markedly increases exciton transport. The exciton diffusivity observed here (>0.15 square centimeters per second) is considerably higher than that observed in other NC systems, revealing unusually strong excitonic coupling between NCs. The finding of a persistent enhancement in excitonic coupling may help explain other photophysical behaviors observed in CsPbBr 3 NCs, such as superfluorescence, and inform the design of optoelectronic devices.

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

Mapping structures and dynamics with frequency-correlated diffusion exchange

Understanding molecular motion in diffusion-driven complex environments is critical for designing sustainable materials and improving chemical processes. Here, we introduce a multidimensional nuclear magnetic resonance (NMR) method that captures how molecular populations exchange across different dynamic regimes. By extending the modulated gradient spin-echo technique to include frequency-frequency correlations, our approach reveals diffusion pathways that are otherwise obscured in heterogeneous systems. Implemented on a unilateral NMR magnet, the method eliminates gradient pulsing constraints and accesses dynamics in the kilohertz regime. We apply this technique to swelling and acid-catalyzed deconstruction of cross-linked and linear polymers to observe how structural heterogeneity evolves over time. By linking molecular motion to topology and chemical state, we extract physical metrics such as fractal surface dimensionality and reaction wavefront velocity, properties inaccessible with standard diffusion measurements. This work expands the capabilities of NMR for probing soft matter, with implications for polymer recycling and materials design.

Fricke, Sophia N. [University of California, Berke↗
DOE OSTI2018

Diffusion Blurring of GaAs Quantum Wells Grown at Low Temperature

The processes of the diffusion blurring of a periodic system of GaAs quantum wells separated by AlGaAs barriers are studied by photoluminescence spectroscopy. The system is grown by molecular-beam epitaxy at a low temperature (200°C) and additionally doped with Sb and P isovalent impurities. Postgrowth annealing at the temperature 750°C for 30 min induces an increase in the energy corresponding to the photoluminescence peak of the e1–hh1 exciton state in quantum wells because of blurring of the epitaxial GaAs/AlGaAs interfaces due to enhanced Al–Ga interdiffusion in the cation sublattice. For the Al concentration profile defined by linear diffusion into quantum wells, the Schrödinger equation for electrons and holes is solved. It is found that the experimentally observed energy position of the photoluminescence peak corresponds to the Al–Ga interdiffusion length 3.4 nm and to the effective diffusion coefficient 6.3 × 10{sup –17} cm{sup 2} s{sup –1} at the temperature 750°C. This value is found to be close to the corresponding value for GaAs quantum wells grown at low temperatures without additional doping with Sb and P impurities. From the results obtained in the study, it is possible to conclude that enhanced As–Sb and As–P interdiffusion in the anion sublattice only slightly influences the processes of Al–Ga interdiffusion in the cation sublattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

A Domain Decomposition Model Reduction Method for Linear Convection-Diffusion Equations with Random Coefficients

We developed a domain decomposition model reduction method for linear steady- state convection-diffusion equations with random coefficients. Of particular interest to this effort are the diffusion equation with random diffusivity and the convection-dominated transport equation with random velocity. We investigated two types of random fields, i.e., colored noises and discrete white noises, both of which can lead to high-dimensional parametric dependence in practice. The motivation is to exploit domain decomposition to reduce the parametric dimension of local problems in subdomains, such that an entire parametric map can be approximated with a small number of expensive partial differential equation (PDE) simulations. The new method combines domain decomposition with model reduction and sparse polynomial approximation, so as to simultaneously handle the high dimensionality and irregular behavior of the PDEs under consideration. Here, the advantages of our method lie in three aspects: (i) online-offline decomposition, i.e., the online cost is independent of the size of the triangle mesh; (ii) sparse approximation of operators involving nonaffine high-dimensional random fields; (iii) an effective strategy to capture irregular behaviors, e.g., sharp transitions of the PDE solutions. Two numerical examples are provided to demonstrate the advantageous performance of our method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Investigating Liquid Water Transport in Different Pore Structure of Gas Diffusion Layers for PEMFC Using Lattice Boltzmann Method

Proton exchange membrane fuel cells (PEMFC) require a gas diffusion layer (GDL) to aid in the transport of liquid fuel to the catalyst layer. In this work, direct modeling using the Lattice Boltzmann Method (LBM) was applied to X-ray CT scans of four different carbon gas diffusion layers to understand the mass transport properties through the samples. Three injection orientations were used to study local saturation levels, water evolution through the sample, and mass transport behavior at breakthrough conditions. The LBM, combined with computational fluid dynamic modeling techniques, can accurately predict liquid saturation at the macro and micro scale, which provides more insight into the mass transport phenomena through the GDL. The change of pore structure and orientation in both the in-plane and through-plane determines the path that liquid water must take, which could aid or impact PEMFC performance. The outcomes from this work will also benefit any research that needs knowledge of internal mass transport qualities of gas diffusion media.

Sepe, M.↗
DOE OSTI2020

Bridging Scales to Model Reactive Diffusive Transport in Porous Media

Published by ECS. Two novel scale-bridging algorithms to model reaction-diffusion transport in porous media are presented. The algorithms are based on direct numerical simulations and couple the information of a micro-scale model, which accounts for the large field of view provided by micro X-ray computed tomography (X-ray CT), and a nano-scale model, which locally resolves transport in the fine structure extracted from nano X-ray CT. The micro-scale model is discretized in the through-plane direction into a 1D grid, where effective properties and internal boundaries are determined based on the results from the nano-scale model. The validated algorithms are used to examine transport of oxygen in precious group metal-free electrodes considering both zero- and first-order kinetics. Unlike conventional methods, the results show that the effective diffusivity is not a passive property but increases in regions where the reaction-rate coefficient is large. The proposed algorithms account for the multiscale coupling of reaction-diffusion transport and material microstructure, thus improving the predictions compared to conventional methods.

42 ENGINEERING↗
DOE OSTI2019

Secondary Pore Network Design Optimization Analytical Diffusion Model for Lithium Ion Battery

Fast ion transport along the electrode thickness is required for Lithium ion battery (LIB) to sustain continuous high-rate discharge or charge currents, which is a desired feature for the fast charging of electric vehicle batteries. Advance in LIB electrode manufacturing allows to control, to a certain extent, the electrode microstructure architecture in order to improve the macroscopic performances of these devices. For instance, several groups have experimentally tested architectures tailored specifically to increase the through plane ionic diffusion in regards for fast charge application by adding channels or groove-like large pores oriented along the electrode thickness. These voids do not replace the existing pores of the electrode microstructure but consist in a second, coarser, pore network, called the secondary pore network (SPN). The model quantifies the impact of SPN on ionic diffusion with a composite electrode through a simple analytical approach, considering various pore channel geometries and comparing to standard electrodes with identical gravimetric and identical volumetric specific theoretical capacity. The goal is to find optimal SPN design parameters according to three optimization objectives aiming to balance the improved overall through-plane, thanks to the coarse aligned channels, and the degraded in-plane diffusion, due to the porous matrix densification required to maintain gravimetric and volumetric specific theoretical capacity. The analytical model must be considered as a pre-screening tool to quickly investigate large design space, that can be refined later with more complex electrochemical CPU-expensive numerical models.

Usseglio Viretta, Francois↗
DOE OSTI2023

DOLCE: A Model-Based Probabilistic Diffusion Framework for Limited-Angle CT Reconstruction

Limited-Angle Computed Tomography (LACT) is a non-destructive evaluation technique used in a variety of applications ranging from security to medicine. The limited angle coverage in LACT is often a dominant source of severe artifacts in the reconstructed images, making it a challenging inverse problem. We present DOLCE, a new deep model-based framework for LACT that uses a conditional diffusion model as an image prior. Diffusion models are a recent class of deep generative models that are relatively easy to train due to their implementation as image denoisers. DOLCE can form high-quality images from severely under-sampled data by integrating data-consistency updates with the sampling updates of a diffusion model, which is conditioned on the transformed limited-angle data. We show through extensive experimentation on several challenging real LACT datasets that, the same pre-trained DOLCE model achieves the SOTA performance on drastically different types of images. Additionally, we show that, unlike standard LACT reconstruction methods, DOLCE naturally enables the quantification of the reconstruction uncertainty by generating multiple samples consistent with the measured data.

Kim, Hyojin↗
DOE OSTI2021

Revealing momentum-dependent electron–phonon and phonon–phonon coupling in complex materials with ultrafast electron diffuse scattering

Abstract Despite their fundamental role in determining many important properties of materials, detailed momentum-dependent information on the strength of electron–phonon and phonon–phonon coupling across the entire Brillouin zone has remained elusive. Ultrafast electron diffuse scattering (UEDS) is a recently developed technique that is making a significant contribution to these questions. Here, we describe both the UEDS methodology and the information content of ultrafast, photoinduced changes in phonon-diffuse scattering from single-crystal materials. We present results obtained from Ni, WSe 2 , and TiSe 2 , materials that are characterized by a complex interplay between electronic (charge, spin) and lattice degrees of freedom. We demonstrate the power of this technique by unraveling carrier–phonon and phonon–phonon interactions in both momentum and time and following nonequilibrium phonon dynamics in detail on ultrafast time scales. By combining ab initio calculations with ultrafast diffuse electron scattering, insights into electronic and magnetic dynamics that impact UEDS indirectly can also be obtained. Graphic Abstract

Dürr, Hermann A. (ORCID:0000000196808730)↗
DOE OSTI2020

Thermophysical Property Measurements: Improved Density, Viscosity and Thermal Diffusivity Methods

The technical bases and methods developed at Argonne to measure thermophysical properties of molten salt mixtures are summarized and representative results provided to show the accuracy and precision achieved. Three key measurements addressed in this report are density, viscosity and thermal diffusivity. The densities of two eutectic FLiNaK mixtures were measured at temperatures to approximately 750 °C and the results are compared with literature values. The results are used to show how the effect of salt surface tension is taken into account in the density calculation and how the surface tension for other salt mixtures is being measured. Viscosity measurements of eutectic FLiNaK are shown to illustrate improvements to the measurement method being made to address and minimize the sources of error and uncertainties in the reported values. Thermal diffusivity measurements of FLiNaK are shown to illustrate the measurement method developed at Argonne and the achieved precision. The thermal diffusivity of the graphite used to make the cells that contain the salts during analyses was measured to assess the relative contribution to the response. The improved procedures developed in this work are being applied in property measurements of other salts of interest.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Grain Boundary Diffusion Characterized by KPFM

The nanometer scale characterization technique of Frequency Modulated Kelvin Probe Force Microscopy (FM-KPFM) will be used to assess a preliminary diffusion study on thin metal films that undergo accelerated aging. The KPFM technique provides a relatively easy, non-destructive methodology that does not require high-vacuum facilities to obtain nanometer spatial resolution of surface chemistry changes and will be exercised in an effort to explore its capacity to map surface potential contrast caused by Cu diffusion in a manner that allows for a qualitative assessment of diffusion rate kinetics. Supporting data will be obtained from traditional techniques: AES, XPS and UPS. An aging study was conducted on thin metal test specimens comprised of Ti or Cr/Cu/Au layer thicknesses of 50nm/500nm/500nm up to 4μm respectively. The accelerated aging process, was performed in air at aging temperatures of 60°C, 100°C, and 125°C for aging times of 8 hours, 24 hours, 96 hours (4 days), and 216 hours (9 days). A calibration method was developed using Au, Al and Ni standards to establish precision and repeatability of the KPFM technique. Average CPDs and standard deviations for each metal were found and summarized.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Cu/Al Through Au Diffusion Characterized by KPFM

The nanometer scale characterization technique of Frequency Modulated Kelvin Probe Force Microscopy (FM-KPFM) will be used to assess a diffusion study on thin metal films that undergo accelerated aging. The KPFM technique provides a relatively easy, non-destructive methodology that does not require high-vacuum facilities to obtain nanometer-scale spatial resolution of surface chemistry changes. The KPFM technique will be exercised in an effort to explore its capacity to map surface potential contrast caused by diffusion in a manner that allows for a qualitative assessment of diffusion of Cu or Al through Au. Supporting data will be obtained from traditional techniques: AES, XPS and UPS. An aging study was conducted on thin metal test specimens comprised of 500nm Cu or Al then 500nm Au on Si. The accelerated aging process was performed under inert conditions at aging temperatures of 100°C for Cu/Au film stack and 175°C for Al/Au film stack at aging times of 8 hours, 24 hours, 96 hours (4 days), and 216 hours (9 days).A calibration method was developed using Au, Al and Cu standards to establish precision and repeatability of the KPFM technique. The average Contact Potential Difference (CPD)s and standard deviations for each metal were found and summarized. Averages from surface roughness of the AFM topography images and roughness analysis of KPFM potential images which yield an average CPD of each area of unaged vs aged coupon surfaces were compared and show trends that indicate surface chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Time-Resolved PIV Measurements of Flow Field at the Exit of a Diffuser Mounted on a Rotating Detonation Combustor

Time-resolved particle image velocimetry at 30 kHz is applied to the exhaust flow field of a RDC system configured with a diffuser geometry and a converging-diverging (CD) nozzle. The RDC is operated with methane fuel and oxygen-enriched air, motivated by power generation applications. The measured flow-field is discretized into axial and non-axial velocity components. Results are shown to characterize the flow-field across a cord length at the exit plane. Instantaneous contours of the two velocity components, and 1D histograms of velocity components, and 2D histograms of total velocity and tilt angle are shown at multiple locations in the flow. Repeatability of the data is evaluated by comparing tests conducted at similar flow rates. Results are presented for a baseline test case, and test cases showing the effect of reactant higher flow rate and CD nozzle geometry. Finally, the results are compared to a previous RDC study without the diffuser to compare the effectiveness of the diffuser and CD nozzle designs in mitigating the flow periodicity at the combustor exit.

particle image velocimetry, pressure gain combusti↗
DOE OSTI2018

Fundamental Studies of Tritium Diffusivity and Formation on the Surfaces of Defective LiAlO 2 Pellets

One of the important components of tritium-producing burnable absorber rods (TPBAR) is the γLiAlO 2 layer used in the form of an annular ceramic pellet enriched with the 6 Li isotope. Within TPBAR architecture, this oxide is located between the zircaloy-4 liner and nickel-plated zircaloy-4 tritium getter. When irradiated in a pressurized water reactor (PWR), the 6 Li pellets absorb neutrons, simulating the nuclear characteristics of a burnable absorber rod, and produce tritium ( 3 H, T). The 3 H specie chemically reacts with the metal getter, leading to the formation of a metal hydride. Accurate analysis of the 3 H transport through the ceramic pellets and the barrier/cladding system is hampered by the lack of fundamental data about the hydrogen isotope solubility and diffusivity. In TPBAR architecture, between the γ-LiAlO 2 pellet and the Ni-plated Zircaloy-4 getter (or liner), there is a gas gap. After 3 H diffuses from bulk γ-LiAlO 2 to its surface, it is possible that different 3 H species (such as T, T 2 , T 2 O, and OT, etc.) are formed on this surface which can then get into the gas gap region. Furthermore, upon recombination and desorption molecular tritium can be formed on the γ-LiAlO 2 surface. Therefore, exploring the formation of 3 H-related species on γ-LiAlO 2 surface becomes very important as an integral part of the study of 3H solubility and diffusivity in the pellets.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Hydrogen Diffusivity Measurements of YH 1.87 Moderator Material with Incoherent Quasielastic Neutron Scattering

Yttrium hydride is an optimal choice of moderator material for thermal neutron spectrum reactors requiring small core volumes. The Transformation Challenge Reactor (TCR) program at Oak Ridge National Laboratory (ORNL) aims to develop an additively manufactured microreactor core by leveraging recent advances in materials, manufacturing, data analytics, and high-fidelity modeling and simulation. Yttrium hydride was selected as the moderator material for TCR due to its high moderating power, which enables the spatially efficient reactor design and thermal stability that is superior when compared with zirconium hydride. Hydrogen desorption from yttrium hydride is expected at elevated temperatures, posing safety and performance concerns. As a lifetime component in advanced reactors, appropriate strategies to mitigate hydrogen release from yttrium hydride over long-term reactor operation are required. Understanding hydrogen mobility in yttrium hydride provides the scientific basis for developing a hydrogen barrier for hydride moderator and predicting the hydrogen redistribution within the material during various operational conditions. This study investigated the hydrogen motion in YH 1.87 as a function of temperature ranging from 200 to 1,173 K using incoherent quasielastic neutron scattering (IQNS) at the Spallation Neutron Source (SNS). The results are presented and discussed in terms of hydrogen self-diffusion coefficients, activation energy for translational hydrogen motion, and hydrogen jump distances. Based on the IQNS data, YH 1.87 is found to be stable at high temperatures with no translational H motion below 1,023 K within the IQNS detection limits. In the temperature range of 1,073–1,173 K, hydrogen diffusivity in YH 1.87 is $D = 4.57 X 10^{⁻3} [m^2/s] exp (⁻\frac{1.73[eV]}{RT}$). The hydrogen concentration’s dependence on hydrogen diffusivity is also discussed in this report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗