Dataset Information

A Dataset of 3D Structural and Simulated Transport Properties of Complex Porous Media.

ABSTRACT: Physical processes that occur within porous materials have wide-ranging applications including - but not limited to - carbon sequestration, battery technology, membranes, oil and gas, geothermal energy, nuclear waste disposal, water resource management. The equations that describe these physical processes have been studied extensively; however, approximating them numerically requires immense computational resources due to the complex behavior that arises from the geometrically-intricate solid boundary conditions in porous materials. Here, we introduce a new dataset of unprecedented scale and breadth, DRP-372: a catalog of 3D geometries, simulation results, and structural properties of samples hosted on the Digital Rocks Portal. The dataset includes 1736 flow and electrical simulation results on 217 samples, which required more than 500 core years of computation. This data can be used for many purposes, such as constructing empirical models, validating new simulation codes, and developing machine learning algorithms that closely match the extensive purely-physical simulation. This article offers a detailed description of the contents of the dataset including the data collection, simulation schemes, and data validation.

SUBMITTER: Santos JE

PROVIDER: S-EPMC9530238 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature

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A Dataset of 3D Structural and Simulated Transport Properties of Complex Porous Media.

Santos Javier E JE Chang Bernard B Gigliotti Alex A Yin Ying Y Song Wenhui W Prodanović Maša M Kang Qinjun Q Lubbers Nicholas N Viswanathan Hari H

Scientific data 20221003 1

Physical processes that occur within porous materials have wide-ranging applications including - but not limited to - carbon sequestration, battery technology, membranes, oil and gas, geothermal energy, nuclear waste disposal, water resource management. The equations that describe these physical processes have been studied extensively; however, approximating them numerically requires immense computational resources due to the complex behavior that arises from the geometrically-intricate solid bo ...[more]

PMID: 36192410

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Project description:Per- and poly-fluoroalkyl substances (PFAS) adsorb at air-water interfaces during transport in unsaturated porous media. This can cause surfactant-induced flow and enhanced retention that is a function of concentration, which complicates characterization and modeling of PFAS transport under unsaturated conditions. The influence of surfactant-induced flow and nonlinear air-water interfacial adsorption (AWIA) on PFAS transport was investigated with a series of miscible-displacement transport experiments conducted with a several-log range in input concentrations. Perfluorooctane sulfonic acid (PFOS), perfluorooctanoic acid (PFOA), and ammonium perfluoro 2-methyl-3-oxahexanoate (GenX) were used as model PFAS. The results were interpreted in terms of critical reference concentrations associated with PFAS surface activities and their relationship to the relevancy of transport processes such as surfactant-induced flow and nonlinear AWIA for concentration ranges of interest. Analysis of the measured transport behavior of PFAS under unsaturated-flow conditions demonstrated that AWIA was linear when the input concentration was sufficiently below the critical reference concentration. This includes the absence of significant arrival-front self-sharpening and extended elution tailing of the breakthrough curves, as well as the similarity of retardation factors measured for a wide range of input concentrations. Independently-predicted simulations produced with a comprehensive flow and transport model that accounts for transient variably-saturated flow, surfactant-induced flow, nonlinear rate-limited solid-phase sorption, and nonlinear rate-limited AWIA provided excellent predictions of the measured transport. A series of simulations was conducted with the model to test the specific impact of various processes potentially influencing PFOS transport. The simulation results showed that surfactant-induced flow was negligible and that AWIA was effectively linear when the input concentration was sufficiently below the critical reference concentration. PFAS retention associated with AWIA can be considered to be ideal in such cases, thereby supporting the use of simplified mathematical models. Conversely, apparent nonideal transport behavior was observed for experiments conducted with input concentrations similar to or greater than the critical reference concentration.

Dataset Information

A Dataset of 3D Structural and Simulated Transport Properties of Complex Porous Media.

Publications

A Dataset of 3D Structural and Simulated Transport Properties of Complex Porous Media.

Similar Datasets

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