Insights into Interfacial and Bulk Transport Phenomena Affecting Proton Exchange Membrane Water Elec
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Peng, Xiong↗
SEARCH · Engineering Papers
Results for “Transport phenomena”
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Tritium Transport Phenomena in Molten-Salt Reactors: Molten Salt Tritium Transport Experiment Design
Tritium is produced from neutron interactions with both lithium and beryllium. Large quantities of tritium are generated in Molten Salt Reactors (MSRs) which use LiF/BeF2 (FLiBe) as the fuel salt. Tritium is unique among the radionuclide hazards as it readily permeates through metal structural materials at high temperatures. All metal surfaces are potential release paths for tritium. For adequate safety analysis and eventual licensing of new reactors, predictive models for tritium transport and release from MSRs must be developed. These models must account for the multiple transport phenomena involved with tritium: fuel salt phase mass transport, dissociation/recombination reactions on metal surfaces, interstitial diffusion through the metal structure, and salt or gas phase mass transport in the downstream fluid. These models also must also be validated with representative experiments. Our previous report outlined tritium transport phenomena involved in MSRs, made suggestions on gaps in the transport dataset, and proposed an experimental test stand to test combined transport effects – tritium transport through pipe walls in a convective salt flow. In this report, we summarize an updated analysis framework for tritium transport in MSRs, report our results on hydrogen and deuterium permeation through Hastelloy N, and describe the final design of the Molten Salt Tritium Transport Experiment (MSTTE, pronounced “misty”). The MSRE provides the only wholistic experimental data set for tritium transport in MSRs and understanding the transport phenomena involved in the MSRE is crucial for future model development. One set of parameters in our analysis framework was unknown for the MSRE—surface reaction rates for tritium on Hastelloy N. This warranted our hydrogen and deuterium permeation campaign to assess the permeability, diffusivity, and solubility of hydrogen isotopes in clean Hastelloy N. Surface reaction rate constants were probed by low pressure measurements, however, no surface effects were observed in the limits of our permeation apparatus. Permeation experiments on oxidized Hastelloy N were not performed for this report but are planned in future work. The experimental test stand, MSTTE, measures combined transport properties of the salt-metal system. MSTTE is a forced convection FLiBe loop with custom designed test section to measure tritium transport through candidate structural materials. We use MSRE relevant dimensionless numbers to design and scale the test section. Hastelloy N is a candidate loop and test section material due to the relevance for the MSRE and related designs, however, other metals are being considered (e.g. 316H SS) which may better align with current vendor concepts.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Convolutional Neural Networks for Problems in Transport Phenomena: A Theoretical Minimum
Convolutional neural network (CNN), a deep learning algorithm, has gained popularity in technological applications that rely on interpreting images (typically, an image is a 2D field of pixels). Transport phenomena is the science of studying different fields representing mass, momentum, or heat transfer. Some of the common fields are species concentration, fluid velocity, pressure, and temperature. Each of these fields can be expressed as an image(s). Consequently, CNNs can be leveraged to solve specific scientific problems in transport phenomena. Herein, we show that such problems can be grouped into three basic categories: (a) mapping a field to a descriptor (b) mapping a field to another field, and (c) mapping a descriptor to a field. After reviewing the representative transport phenomena literature for each of these categories, we illustrate the necessary steps for constructing appropriate CNN solutions using sessile liquid drops as an exemplar problem. If sufficient training data is available, CNNs can considerably speed up the solution of the corresponding problems. Finally, the present discussion is meant to be minimalistic such that readers can easily identify the transport phenomena problems where CNNs can be useful as well as construct and/or assess such solutions.
97 MATHEMATICS AND COMPUTING↗
Flux Hypothesis for Odd Transport Phenomena
Onsager's regression hypothesis makes a fundamental connection between macroscopic transport phenomena and the average relaxation of spontaneous microscopic fluctuations. This relaxation, however, is agnostic to odd transport phenomena, in which fluxes run orthogonal to the gradients driving them. To account for odd transport, we generalize the regression hypothesis, postulating that macroscopic linear constitutive laws are, on average, obeyed by microscopic fluctuations, whether they contribute to relaxation or not. From this "flux hypothesis," Green-Kubo and reciprocal relations follow, elucidating the separate roles of broken time-reversal and parity symmetries underlying various odd transport coefficients. As an application, we derive and verify the Green-Kubo relation for odd collective diffusion in chiral active matter, first in an analytically tractable model and subsequently through molecular dynamics simulations of concentrated active spinners.
Hargus, Cory↗
Hidden transport phenomena in an ultraclean correlated metal
Advancements in materials synthesis have been key to unveil the quantum nature of electronic properties in solids by providing experimental reference points for a correct theoretical description. Here, we report hidden transport phenomena emerging in the ultraclean limit of the archetypical correlated electron system SrVO 3 . The low temperature, low magnetic field transport was found to be dominated by anisotropic scattering, whereas, at high temperature, we find a yet undiscovered phase that exhibits clear deviations from the expected Landau Fermi liquid, which is reminiscent of strange-metal physics in materials on the verge of a Mott transition. Further, the high sample purity enabled accessing the high magnetic field transport regime at low temperature, which revealed an anomalously high Hall coefficient. Taken with the strong anisotropic scattering, this presents a more complex picture of SrVO 3 that deviates from a simple Landau Fermi liquid. These hidden transport anomalies observed in the ultraclean limit prompt a theoretical reexamination of this canonical correlated electron system beyond the Landau Fermi liquid paradigm, and more generally serves as an experimental basis to refine theoretical methods to capture such nontrivial experimental consequences emerging in correlated electron systems.
36 MATERIALS SCIENCE↗
Transport Phenomena in Low Temperature Lithium-Ion Battery Electrolytes
Lithium-ion batteries face low temperature performance issues, limiting the adoption of technologies ranging from electric vehicles to stationary grid storage. This problem is thought to be exacerbated by slow transport within the electrolyte, which in turn may be influenced by ion association, solvent viscosity, and cation transference number. How these factors collectively impact low temperature transport phenomena, however, remains poorly understood. Here we show using all-atom classical molecular dynamics (MD) simulations that the dominant factor influencing low temperature transport in LP57 (1 M LiPF 6 in 3:7 ethylene carbonate (EC)/ethyl methyl carbonate (EMC)) is solvent viscosity, rather than ion aggregation or cation transference number. We find that ion association decreases with decreasing temperature, while the cation transference number is positive and roughly independent of temperature. In an effort to improve low temperature performance, we introduce γ -butyrolactone (GBL) as a low viscosity co-solvent to explore two alternative formulations: 1 M LiPF 6 in 15:15:70 EC/GBL/EMC and 3:7 GBL/EMC. While GBL reduces solution viscosity, its low dielectric constant results in increased ion pairing, yielding neither improved bulk ionic conductivity nor appreciably altered ion transport mechanisms. We expect that these results will enhance understanding of low temperature transport and inform the development of superior electrolytes.
25 ENERGY STORAGE↗
Molten Salt Tritium Transport Experiment: A Versatile Fluoride Salt Loop for Validation of Tritium Transport Phenomena
Tritium is generated in Molten Salt Reactors (MSRs) from neutron capture by lithium and other constituents of the molten salt FLiBe. Tritium is a unique radionuclide as it readily permeates through hot structural materials. Thus, any material in contact with tritium laden molten salt is a potential pathway for release. Understanding tritium transport and devising adequate control strategies is necessary for the safe operation of MSRs. The Molten Salt Tritium Transport Experiment (MSTTE) is a forced-convection fluoride salt loop with the capability to inject hydrogen isotopes into flowing molten salt and to measure transport phenomena such as permeation through metals and evolution from free-surfaces. MSTTE is designed to be versatile to test potential control technology in future campaigns. This report focuses on the current design and analysis of MSTTE. Custom designed and fabricated experiment components such as the hydrogen injection system, permeation test section, diagnostics, and gas distribution system are discussed in detail. System-level tritium transport modeling using the System Analysis Module investigates experiment parameters such as hydrogen source terms, salt flow rate, and salt temperature. Computational fluid dynamics of the salt flow in the permeation test section informs design choices to establish fully developed flow in the measured permeation zone.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Simulation of Transport Phenomena in Bubble Column Reactors
The production of carbon and hydrogen from methane is a viable pathway for monetizing the vast reserves of US natural gas. Liquid (metals and/or salts) bubble column reactors operating at temperatures greater than 1000° C allow the conversion of methane into hydrogen without CO 2 emission. The low-density carbon floats on top of the liquid surface, allowing an easier removal, compared to other reactor concepts for methane pyrolysis. In this current report, we present results from simulations of transport phenomena in a liquid bubble column reactor. The goal is to investigate and understand parameters that are crucial for bubble column reactor design and scale up. The report presents the formulation and numerical methods used in the multiphase direct numerical simulation software, Quilt. This software was validated for the bubbly flow using numerical and physics based test problems. Quilt was then used to perform simulations of the bubble column reactor as a parametric study, varying the bubble injection parameters. The simulations were visualized for qualitative analysis and followed up with a quantitative analysis. The effect of injection parameters on various quantitative measures of the bubble residence time, interfacial area and motion through the column are presented.
03 NATURAL GAS↗
A quick introduction to linear transport phenomena
The goal of this report is to provide an introductory-level overview of the linear Boltzmann equation in the context of neutron transport. After deriving the transport equation, we discuss some of its basic applications in reactor theory. Finally, we review several simplifying approximations of the linearized Boltzmann equation that are essential to solving it in many applications. Although the context of neutron transport is called upon to add concreteness to our discussion, many of the concepts and approximations that we discuss remain relevant in other many other phenomena.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Magnetism and spin-dependent transport phenomena across Verwey and Morin transitions in iron oxide/Pt bilayers
Understanding the influence of phase coexistence and phase transitions on spin transport properties in a ferromagnet/heavy metal (FM/HM) system is of utmost importance for spintronics. Here, we report a comprehensive investigation of the magnetic and spin transport properties of biphase iron oxide (BPIO = α-Fe 2 O 3 +Fe 3 O 4 )/Pt films over a wide temperature range, 10K ≤ T ≤ 300K. In-plane (IP) and out-of-plane (OOP) magnetometry and radio frequency transverse susceptibility measurements confirm the characteristic features of the Verwey and Morin transitions at T V ~ 120K and TM ~ 200 K, respectively. Further, anisotropic magnetoresistance (AMR) is observed in the BPIO film, which arises mainly from the spin polarized tunneling of conduction electrons between neighboring uniformly magnetized grains through the resistive grain boundary. Spin Hall magnetoresistance (SMR) and spin Hall anomalous Hall effect (SH-AHE) are detected in the BPIO/Pt films. Around the T V , the temperature evolution of SMR shows a sharp maximum, while SH-AHE exhibits a steep decrease. Both SMR and SH-AHE are strongly susceptible to the Verwey transition but the Morin transition, indicating that the interfacial magnetism of our BPIO/Pt film is dominated by the Fe 3 O 4 phase rather than the α-Fe 2 O 3 phase.
36 MATERIALS SCIENCE↗
Chemical transformations and transport phenomena at interfaces
Abstract Interfaces, the boundary that separates two or more chemical compositions and/or phases of matter, alters basic chemical and physical properties including the thermodynamics of selectivity, transition states, and pathways of chemical reactions, nucleation events and phase growth, and kinetic barriers and mechanisms for mass transport and heat transport. While progress has been made in advancing more interface‐sensitive experimental approaches, their interpretation requires new theoretical methods and models that in turn can further elaborate on the microscopic physics that make interfacial chemistry so unique compared to the bulk phase. In this review, we describe some of the most recent theoretical efforts in modeling interfaces, and what has been learned about the transport and chemical transformations that occur at the air–liquid and solid–liquid interfaces. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science Software > Quantum Chemistry Software > Simulation Methods
Hao, Hongxia↗
Effect of particle characteristics, kinetics and transport phenomena on the prediction of particle mass loss and products yields during biomass fast pyrolysis
Here a low computational cost model for the pyrolysis of biomass anisotropic particles was used to study the effect of thermal conductivity of the particle, CRECK kinetic scheme implementation, intraparticle secondary reactions, heats of reaction, and advection on particle conversion prediction. The model considers a shrinking anisotropic cylindrical particle with biomass pseudo-components, the appearance of liquid intermediates, intra-particle mass and heat transport and secondary reactions of volatiles. The model was validated against oak and birchwood single particle experiments. More accurate predictions for mass loss evolution are found when considering the change of the particle thermal conductivity anisotropy with conversion and the temperature dependency of the thermal conductivities of the biomass and the gas phase, compared to ignoring these phenomena. The CRECK biomass pyrolysis reaction scheme provides insights into the effect of biomass composition on the evolution of the liquid intermediate phase allowing future studies about the presence of heavy compounds in the bio-oil and other phenomena such as aerosol ejection. Secondary intraparticle vapor phase reactions showed a negligible effect in volatiles conversion while heterogeneous reactions slightly overestimate its conversion. Heats of reaction and product advection are important for accurate prediction of particle mass loss.
09 BIOMASS FUELS↗
Physics-informed State-space Neural Networks for transport phenomena
This work introduces Physics -informed State -space neural network Models (PSMs), a novel solution to achieving real-time optimization, flexibility, and fault tolerance in autonomous systems, particularly in transportdominated systems such as chemical, biomedical, and power plants. Traditional data -driven methods fall short due to a lack of physical constraints like mass conservation; PSMs address this issue by training deep neural networks with sensor data and physics -informing using components' Partial Differential Equations (PDEs), resulting in a physics -constrained, end -to -end differentiable forward dynamics model. Further, through two in silico experiments - a heated channel and a cooling system loop - we demonstrate that PSMs offer a more accurate approach than a purely data -driven model. In the former experiment, PSMs demonstrated significantly lower average root -mean -square errors across test datasets compared to a purely data -driven neural network, with reductions of 44 %, 48 %, and 94 % in predicting pressure, velocity, and temperature, respectively. Beyond accuracy, PSMs demonstrate a compelling multitask capability, making them highly versatile. In this work, we showcase two: supervisory control of a nonlinear system through a sequentially updated state -space representation and the proposal of a diagnostic algorithm using residuals from each of the PDEs. The former demonstrates PSMs' ability to handle constant and time -dependent constraints, while the latter illustrates their value in system diagnostics and fault detection.
42 ENGINEERING↗
Molecular Simulations to Elucidate Transport Phenomena in Polymeric Membranes
Not provided.
Engineering↗
BRIDGING MACHINE LEARNING AND PHYSICS: ADVANCEMENTS IN CONTINNUM MECHANICS AND TRANSPORT PHENOMENA
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Mathematics and Computing, Geosciences↗
EXPERIMENTAL AND MODELING STUDY OF MOLECULAR TRANSPORT PHENOMENA IN COMPLEX LIQUID MIXTURES USING COVALENT ORGANIC FRAMEWORK MEMBRANES
Currently, 10-15% of the world’s energy is consumed by chemical separations, and more than 80% of that is used to purify organic liquids and recover rare earth elements and critical minerals. Membrane nanofiltration presents an energy-efficient, cost-effective, and eco-friendly alternative to current separation technologies. These complex liquid environments require high- performance, chemically-resistant membrane materials. Recently discovered Covalent Organic Frameworks (COFs) possess desirable properties as membrane materials for complex liquid separations. COFs are highly crystalline, chemically and thermally stable, with tunable size and charge. COFs, especially two-dimensional highly crystalline COFs, possess narrow pore-size distribution and controlled porous structures. Two-dimensional COFs are also resistant to swelling, another feature beneficial in complex liquid separations. Molecular interactions in complex liquid systems often dictate final membrane performance, resulting in a discrepancy between designed and apparent COF properties. Understanding and resolving this discrepancy is critical in utilizing COF membranes as a viable alternative to energy-intensive separations. The primary objective of this thesis was to use a commercially available COF TpPa-1 as a platform to investigate how mixed solvent environment affects COF membrane performance via experimental and molecular modeling studies. Specifically, the effects of solution pH, solvent- solvent-solute interactions in mixed solvents, and COF chemistry were carefully examined on apparent TpPa-1 pore size and permeability and targeted solute rejection of COF membranes for neat and mixed solvents. Experimental COF filtration performance was compared and corroborated with modeling predication. Findings from this study will provide guidance for future COF design, synthesis, and desired functional COF membrane performance.
Barnes, Anastasia↗
The molten salt tritium transport experiment: A pumped fluoride salt loop for hydrogen isotope experimentation
Molten salt reactors (MSRs) and fusion reactors propose to use molten salts as coolants and breeder blanket materials, respectively. Tritium, however, poses safety concerns in both reactor types due to its ability to permeate through reactor materials and potential for environmental release. This manuscript addresses the tritium transport phenomena in molten salts and presents the design and analysis of the Molten Salt Tritium Transport Experiment (MSTTE). MSTTE is a forced-convection fluoride salt loop intended to measure hydrogen isotope permeation through structural materials in a flowing salt system. In the first phase, MSTTE will use FLiNaK salt and deuterium as surrogates for FLiBe and tritium, with future plans to utilize tritium and FLiBe. MSTTE couples a Copenhagen Atomics pumped salt loop with an external test section that introduces hydrogen isotopes into the loop and measures transport phenomena. The Hydrogen Injection System (HIS) controls hydrogen isotope introduction into the molten salt loop. Here, the permeation test section measures the permeation rate through stainless steel tubing in contact with flowing salt. Computational fluid dynamics (CFD) analysis ensures fully developed salt flow in the permeation test section. MSTTE is modeled with MELCOR-TMAP to predict the permeation rate as a function of experimental variables such as source term, salt flow rate, and salt temperature. Results indicate that the source term is the only parameter with a significant effect on the permeation rate. Pressure drop analysis suggests that the loop should operate below 200 LPM to maintain a pressure drop below 200 kPa. Additionally, finite-element analysis assesses thermal stress during loop operation to ensure the experiment's safe design. MSTTE will provide semi-integral data on tritium transport phenomena in molten salts and serve as a testbed for advancing molten salt technology.
11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Mass Transport Limitations and Kinetic Consequences of Corn Stover Deacetylation
Alkaline pretreatment of herbaceous feedstocks such as corn stover prior to mechanical refining and enzymatic saccharification improves downstream sugar yields by removing acetyl moieties from hemicellulose. However, the relationship between transport phenomena and deacetylation kinetics is virtually unknown for such feedstocks and this pretreatment process. Here, we report the development of an experimentally validated reaction–diffusion model for the deacetylation of corn stover. A tissue-specific transport model is used to estimate transport-independent kinetic rate constants for the reactive extraction of acetate, hemicellulose and lignin from corn stover under representative alkaline conditions (5–7 g L -1 NaOH, 10 wt% solids loadings) and at low to mild temperatures (4–70°C) selected to attenuate individual component extraction rates under differential kinetic regimes. The underlying transport model is based on microstructural characteristics of corn stover derived from statistically meaningful geometric particle and pore measurements. These physical descriptors are incorporated into distinct particle models of the three major anatomical fractions (cobs, husks and stalks) alongside an unsorted, aggregate corn stover particle, capturing average Feret lengths of 917–1239 μm and length-to-width aspect ratios of 1.8–2.9 for this highly heterogeneous feedstock. Individual reaction–diffusion models and their resulting particle model ensembles are used to validate and predict anatomically-specific and bulk feedstock performance under kinetic-controlled vs. diffusion-controlled regimes. In general, deacetylation kinetics and mass transfer processes are predicted to compete on similar time and length scales, emphasizing the significance of intraparticle transport phenomena. Critically, we predict that typical corn stover particles as small as ~2.3 mm in length are entirely diffusion-limited for acetate extraction, with experimental effectiveness factors calculated to be 0.50 for such processes. Debilitatingly low effectiveness factors of 0.021–0.054 are uncovered for cobs—implying that intraparticle mass transfer resistances may impair observable kinetic measurements of this anatomical fraction by up to 98%. These first-reported quantitative maps of reaction vs. diffusion control link fundamental insights into corn stover anatomy, biopolymer composition, practical size reduction thresholds and their kinetic consequences. These results offer a guidepost for industrial deacetylation reactor design, scale-up and feedstock selection, further establishing deacetylation as a viable biorefinery pretreatment for the conversion of lignocellulosics into value-added fuels and chemicals.
09 BIOMASS FUELS↗