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Results for “diffusion processes”

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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Mitigating Injection‐Induced Seismicity Along Basement Faults by Extraction: Application to 2016–2018 Pohang Earthquakes

Abstract The risk of induced earthquake is considered as the major obstacle for sustainable subsurface energy activities. As a mitigation approach, mechanistic risk assessment can be essential to minimize the potential of seismic hazard. Coupled hydro‐mechanical modeling approach is integrated with geomechanical analysis to better assess the occurrence of seismicity induced by injection and/or extraction, which will provide a basis to update operational conditions (e.g., number and location of mitigating wells, rate and duration of operations) for mitigating earthquake nucleation. The Coulomb stability analysis and seismicity rate estimates from this generic study indicate that simultaneous extraction can relieve injection‐induced pore‐pressure buildup, but also transfer and accumulate elastic energy along the faults. Field‐scale simulation with variation in well design for the Pohang EGS site, South Korea, show that multiple wells aligned across a preexisting fault form gradients of pressure and stress fields normal to the fault, which can enhance the direct impact of diffusion process and poroelastic stressing on the fault stability perturbation. Our mechanistic study suggests multiphysics‐oriented mitigation strategies that consider (1) possible mechanical deformation, caused by hydro‐mechanical coupling effects, and (2) proper configuration of well operations based on site‐specific geological characteristics.

Chang, K. W.↗
DOE OSTI2022

Effects of EMIC Wave-Driven Proton Precipitation on the Ionosphere

In this report we investigate the proton precipitation caused by electromagnetic ion cyclotron (EMIC) waves and its impact on the ionosphere with the self-consistent ring current-atmosphere interactions model (RAM-SCBE) coupled with an ionospheric particle transport model Global Airglow (GLOW). The EMIC wave diffusion process causes significant precipitation of tens of keV protons, particularly in the afternoon to midnight sector. These precipitating energetic protons further impact the ionosphere-thermosphere and contribute to the ionization in the E/F regions. The integrated auroral conductance is significantly enhanced in the dusk-to-midnight sector. Although the EMIC waves do not directly interact with the ring current electrons, after the EMIC wave scattering included in the model, remarkable changes are found in the global distribution of precipitating electron flux. This means that the addition of proton precipitation driven by EMIC waves results in feedback effects on the ring current electron dynamics through the circulation system. Validation is also conducted by comparing the simulated precipitation flux and ionospheric electron density with observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Asymmetric rotations slow down diffusion under confinement

Translation and rotation are the two most fundamental forms of diffusion, yet their coupling mechanism is not clear, especially under confinement. Here, we provided evidence of the coupling between rotation and translation using a substituted benzene molecule as an example. A counterintuitive behavior was observed where the movement of the smaller molecule with an asymmetric shape was unexpectedly slower than the larger one with a symmetric shape in confined channels of zeolite. We showed that this diffusion behavior was caused by the presence of the specific and selective interaction of the asymmetric guest with the pores, which increased the local restricted residence time, thus inhibiting the translation under confinement, as further confirmed by dynamic breakthrough curves, uptake measurements, quasi-elastic neutron scattering, and 2 H solid-state NMR techniques. Our work correlated asymmetric rotation and diffusion under a confined environment, which enriched our understanding of the coupling between rotation and translation and could shed light on a fundamental understanding of the diffusion process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

L1 0 -FeNi films on Au-Cu-Ni buffer-layer: a high-throughput combinatorial study

Here, the fct L1 0 -FeNi alloy is a promising candidate for the development of high performance critical-elements-free magnetic materials. Among the different materials, the Au-Cu-Ni alloy has resulted very promising; however, a detailed investigation of the effect of the buffer-layer composition on the formation of the hard FeNi phase is still missing. To accelerate the search of the best Au-Cu-Ni composition, a combinatorial approach based on High-Throughput (HT) experimental methods has been exploited in this paper. HT magnetic characterization methods revealed the presence of a hard magnetic phase with an out-of-plane easy-axis, whose coercivity increases from 0.49 kOe up to 1.30 kOe as the Au content of the Cu-Au-Ni buffer-layer decreases. Similarly, the out-of-plane magneto-crystalline anisotropy energy density increases from 0.12 to 0.35 MJ/m 3 . This anisotropy is attributed to the partial formation of the L1 0 FeNi phase induced by the buffer-layer. In the range of compositions we investigated, the buffer-layer structure does not change significantly and the modulation of the magnetic properties with the Au content in the combinatorial layer is mainly related to the different nature and extent of interlayer diffusion processes, which have a great impact on the formation and order degree of the L1 0 FeNi phase.

25 ENERGY STORAGE↗
DOE OSTI2022

Neuromorphic scaling advantages for energy-efficient random walk computations

Neuromorphic computing, which aims to replicate the computational structure and architecture of the brain in synthetic hardware, has typically focused on artificial intelligence applications. What is less explored is whether such brain-inspired hardware can provide value beyond cognitive tasks. Here we show that the high degree of parallelism and configurability of spiking neuromorphic architectures makes them well suited to implement random walks via discrete-time Markov chains. Overall, these random walks are useful in Monte Carlo methods, which represent a fundamental computational tool for solving a wide range of numerical computing tasks. Using IBM’s TrueNorth and Intel’s Loihi neuromorphic computing platforms, we show that our neuromorphic computing algorithm for generating random walk approximations of diffusion offers advantages in energy-efficient computation compared with conventional approaches. We also show that our neuromorphic computing algorithm can be extended to more sophisticated jump-diffusion processes that are useful in a range of applications, including financial economics, particle physics and machine learning.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Neutron spin echo spectroscopy

Neutron spin echo (NSE) spectroscopy is a powerful technique used to probe the internal dynamics and diffusion processes within matter, allowing researchers to quantify how materials respond to changes in external conditions. To fully understand the bulk properties of a material, it is often crucial to investigate dynamic processes occurring on nanometre length scales and nanosecond timescales. NSE spectroscopy provides an exceptional capability to measure such dynamics across a broad spectrum of condensed matter systems, ranging from proteins and quantum magnets to catalysts. In this Primer, we present an overview of NSE spectroscopy, highlighting the instruments used, methods of data collection and representative applications in both soft-matter and hard-matter sciences.

Czakkel, Orsolya [Institut Max von Laue-Paul Lange↗
DOE OSTI2020

Controlled release of entrapped nanoparticles from thermoresponsive hydrogels with tunable network characteristics

Thermoresponsive hydrogels have been studied intensively for creating smart drug carriers and controlled drug delivery. Understanding the drug release kinetics and corresponding transport mechanisms of nanoparticles (NPs) in a thermoresponsive hydrogel network is the key to the successful design of smart drug delivery systems. Here, we construct a mesoscopic model of rigid NPs entrapped in a hydrogel network in an aqueous solution, where the hydrogel network is formed by cross-linked semiflexible polymers of thermoresponsive poly(N-isopropylacrylamide) (PNIPAM). By varying the temperature crossing the lower critical solution temperature of PNIPAM, we can significantly change the hydrogel network characteristics. We systematically investigate how the matrix porosity and the nanoparticle size affect the transport kinetics of NPs at different temperatures. Quantitative results on the mean-squared displacement and the van Hove displacement distributions of NPs show that all NPs entrapped in the smart hydrogels undergo subdiffusion at both low and high temperatures. For a coil state, the transport of NPs in the hydrogels can be enhanced by decreasing the matrix porosity of the polymer network and NPs' size. However, when the solution temperature is increased above the critical temperature, the hydrogel network collapses following the coil-to-globule transition, with the NPs tightly trapped in some local regions inside the hydrogels. Consequently, the NP diffusion coefficient can be reduced by two orders of magnitude, or the diffusion processes can even be completely stopped. These findings provide new insights for designing controlled drug release from stimuli-responsive hydrogels, including autonomously switch on/off drug release in response to physical and chemical stimuli.

42 ENGINEERING↗
DOE OSTI2017

Theory and observation of the onset of nonlinear structures due to eigenmode destabilization by fast ions in tokamaks

Alfvén waves can induce the ejection of fast ions in different forms in tokamaks. In order to develop predictive capabilities to anticipate the nature of fast ion transport, a methodology is proposed to differentiate the likelihood of energetic-particle-driven instabilities to produce frequency chirping or fixed-frequency oscillations. Furthermore, the proposed method employs numerically calculated eigenstructures and multiple resonance surfaces of a given mode in the presence of energetic ion drag and stochasticity (due to collisions and micro-turbulence). Toroidicity-induced, reversed-shear and beta-induced Alfvén-acoustic eigenmodes are used as examples. Waves measured in experiments are characterized, and compatibility is found between the proposed criterion predictions and the experimental observation or lack of observation of chirping behavior of Alfvénic modes in different tokamaks. It is found that the stochastic diffusion due to micro-turbulence can be the dominant energetic particle detuning mechanism near the resonances in many plasma experiments, and its strength is the key as to whether chirping solutions are likely to arise. We proposed a criterion that constitutes a useful predictive tool in assessing whether the nature of the transport for fast ion losses in fusion devices will be dominated by convective or diffusive processes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Pore diameter dependence of catalytic activity: p -nitrobenzaldehyde conversion to an aldol product in amine-functionalized mesoporous silica

The reaction yield for conversion of p-nitrobenzaldehyde (PNB) to an aldol product in amine-functionalized mesoporous silica nanoparticles (MSN) exhibits a 20-fold enhancement for a modest increase in pore diameter, d. This enhanced catalytic activity is shown to reflect a strong increase in the “passing propensity,” P, of reactant and product species inside the pores. We find that P ≈ 0, corresponding to single-file diffusion, applies for the smallest d which still significantly exceeds the linear dimensions of PNB and the aldol product. However, in this regime of narrow pores, these elongated species must align with each other and with the pore axis in order to pass. Thus, P reflects both translational and rotational diffusion. Langevin simulation accounting for these features is used to determine P versus d. The results are also augmented by analytic theory for small and large d where simulation is inefficient. The connection with the catalytic activity and yield is achieved by the incorporation of results for P into a multi-scale modeling framework. Specifically, we apply a spatially coarse-grained (CG) stochastic model for the overall catalytic reaction-diffusion process in MSN. Pores are treated as linear arrays of cells from the ends of which species adsorb and desorb, and between which species hop and exchange, with the exchange rate reflecting P. CG model predictions including yield are assessed by Kinetic Monte Carlo simulation.

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

A meshless stochastic method for Poisson–Nernst–Planck equations

A plethora of biological, physical, and chemical phenomena involve transport of charged particles (ions). Its continuum-scale description relies on the Poisson–Nernst–Planck (PNP) system, which encapsulates the conservation of mass and charge. The numerical solution of these coupled partial differential equations is challenging and suffers from both the curse of dimensionality and difficulty in efficiently parallelizing. We present a novel particle-based framework to solve the full PNP system by simulating a drift–diffusion process with time- and space-varying drift. We leverage Green’s functions, kernel-independent fast multipole methods, and kernel density estimation to solve the PNP system in a meshless manner, capable of handling discontinuous initial states. The method is embarrassingly parallel, and the computational cost scales linearly with the number of particles and dimension. We use a series of numerical experiments to demonstrate both the method’s convergence with respect to the number of particles and computational cost vis-à-vis a traditional partial differential equation solver.

Chemistry↗
DOE OSTI2025

The origin of the Stokes–Einstein relation in simple dense liquids

Here, we investigate the origin of the universal relation between structural relaxation and diffusion in simple dense liquids, known as the Stokes–Einstein (SE) relation. The fact that this relation, originally derived from a hydrodynamic model of a macroscopic particle in a viscous medium, can describe the microscopic-scale liquid dynamics still eludes understanding. We introduce a new universal measure of structural relaxation in a system of N identical particles based on an explicit decomposition of the configuration space into N! congruent convex polyhedra. This measure makes it possible to quantify the correlation between two distinct particle configurations in terms of their minimal Euclidean distance, optimized with respect to particle permutations. Using this measure alongside a model of independent random walkers under the single-occupancy constraint, we derive a master equation that quantifies the SE relation. It allows us to demonstrate that the universal relation between structural relaxation and diffusion in simple dense liquids is caused by two conditions: (a) the confinement of the dominant density fluctuations to the first coordination shell, manifested by de Gennes narrowing, and (b) Gaussianity of the diffusion process; the former is shown to be violated in low-density fluids, and the latter is known to be violated in supercooled liquids.

Physics - Condensed matter physics↗
DOE OSTI2021

Early-stage dynamics of chloride ion–pumping rhodopsin revealed by a femtosecond X-ray laser

Chloride ion–pumping rhodopsin (ClR) in some marine bacteria utilizes light energy to actively transport Cl – into cells. How the ClR initiates the transport is elusive. Here, we show the dynamics of ion transport observed with time-resolved serial femtosecond (fs) crystallography using the Linac Coherent Light Source. X-ray pulses captured structural changes in ClR upon flash illumination with a 550 nm fs-pumping laser. High-resolution structures for five time points (dark to 100 ps after flashing) reveal complex and coordinated dynamics comprising retinal isomerization, water molecule rearrangement, and conformational changes of various residues. Combining data from time-resolved spectroscopy experiments and molecular dynamics simulations, this study reveals that the chloride ion close to the Schiff base undergoes a dissociation–diffusion process upon light-triggered retinal isomerization.

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

Analysis of RF losses and material characterization of samples removed from a Nb 3 Sn-coated superconducting RF cavity

Nb 3 Sn (T c ≈18 K and H sh ≈400 mT) is a prospective material to replace Nb (T c ≈9 K and H sh ≈200 mT) in SRF accelerator cavities for significant cost reduction and performance enhancement. Because of its material properties, Nb3Sn is best employed as a thin film (coating) inside an already built RF cavity structure. A particular test cavity noted as C3C4 was a 1.5 GHz single-cell Nb cavity, coated with Nb3Sn using Sn vapor diffusion process at Jefferson Lab. Cold measurements of the coated cavity indicated the superconducting transition temperature of about 18 K. Subsequent RF measurements indicated field-dependent surface resistance both at 4.3 K and 2.0 K. After initial cold measurements, the cavity RF loss distribution was studied with a thermometry mapping system. Loss regions were identified with thermometry and were cut out for material analysis. The presence of significantly thin patchy regions and other carbon-rich defects is associated with strong local field-dependent surface resistance. This paper summarizes RF and thermometry results correlated with material science findings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Effects of external kink and fishbone-like modes on energetic particle transport in tokamak plasmas

Transport and loss of beam injected energetic particles (EPs) due to three-dimensional perturbations, associated with the external kink (XK) instability and fishbone-like mode (FLM), are numerically investigated utilizing the guiding center following code ORBIT for static toroidal plasmas in HL-2A. The perturbation structure for the XK is computed by the MARS-F code and then mapped to the Boozer coordinates as defined in ORBIT. The simulation shows that the EP profile experiences a significant change in the middle of the plasma column, when the XK-induced radial magnetic field perturbation amplitude, normalized by the equilibrium field, exceeds a threshold value of about 10 -2 . The EP transport is found to be dominated by a diffusion process instead of convection. Furthermore, by scanning the perturbation frequency as a free parameter while maintaining the XK mode structure (thus mimicking the FLM as observed in DIII-D and JT-60U tokamaks), redistribution and loss of EPs are found to be substantially enhanced due to strong resonances between the FLM and EPs, when the mode frequency exceeds a threshold value of ~2 kHz for the case considered. For either XK or FLM, the response of passing EPs to the perturbation is dominant due to the assumed tangential neutral beam injection. Most lost EPs due to these instabilities are initially passing particles but are eventually lost through trapped orbits.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Enhanced beam-beam modeling to include longitudinal variation during weak-strong simulation

Beam-beam interactions pose substantial challenges in the design and operation of circular colliders, significantly affecting their performance. In particular, the weak-strong simulation approach is pivotal for investigating single-particle dynamics during the collider design phase. This paper evaluates the limitations of existing models in weak-strong simulations, noting that while they accurately account for energy changes due to slingshot effects, they fail to incorporate longitudinal coordinate changes ( z variation). To address this gap, we introduce two novel transformations that enhance Hirata’s original framework by including both z variation and slingshot effect-induced energy changes. Through rigorous mathematical analysis and extensive weak-strong simulation studies, we validate the efficacy of these enhancements in achieving a more precise simulation of beam-beam interactions. Our results reveal that although z variation constitutes a higher-order effect and does not substantially affect the emittance growth rate within the specific design parameters of the Electron-Ion Collider, the refined model offers improved accuracy, particularly in scenarios involving the interaction between beam-beam effects and other random diffusion processes, as well as in simulations incorporating realistic lattice models. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Damp Heat Induced Degradation of Silicon Heterojunction Solar Cells With Cu-Plated Contacts

Damp heat exposure is one of the most stringent environments for testing the durability of solar cells in packaged modules. Damp heat stresses and induces a variety of degradation modes in solar cells and modules: for example, moisture-induced corrosion of electrodes and interconnections, deterioration of polymeric materials, and/or thermally activated diffusion processes. To screen for these and other potential degradation modes, we subject one-cell modules containing silicon heterojunction (SHJ) solar cells with Cu-plated contacts to extended damp heat tests at 85 °C/85% relative humidity. SHJ cells were laminated with two common encapsulants: ethylene vinyl acetate (EVA) and polyolefin elastomer (POE), and two constructions: glass-backsheet and glass-glass. We observe degradation in all components of solar cell maximum power (PMP): current, voltage, and fill factor, and find evidence of increased carrier recombination and nonideal diode behavior with increasing stress. For glass-backsheet constructions, EVA samples generally degrade more than POE by a factor of approximately 1.5x PMP, and the different encapsulants produce different degradation patterns. Similar trends are observed in glass-glass modules, but to a lesser degree. In a different experiment, we observe a decrease in effective minority carrier lifetime of nonmetallized SHJ precursors measured after damp heat. This implies that some degradation unrelated to the contacts is to be expected and confirms the observation of increasing recombination.

14 SOLAR ENERGY↗
DOE OSTI2019

Resilient Reinforcement in Secure State Estimation against Sensor Attacks with a priori Information

This paper deals with the state estimation problem in the presence of malicious sensor attacks. Unlike the existing work, in this paper, we address the problem with a priori information of the state to be estimated. Specifically, we address three prior knowledge: the sparsity information, (alpha, n_0)-sparsity information, and side information, and in each scenario, we show that the state can be reconstructed even if more sensors are compromised. This implies that the prior information reinforces the system resilience against sensor attacks. Then, an estimator under sensor attacks considering the information is developed and, under a certain condition, the estimator can be relaxed into a tractable convex optimization problem. Further, we extend this analysis to systems in presence of measurement noises, and it is shown that the prior information reduces the state-estimation error caused by the noise. Here, the numerical simulations in a diffusion process finally illustrate the reinforcement and error-reduction results with the information.

24 POWER TRANSMISSION AND DISTRIBUTION↗