Particle-based simulations of electrophoretic deposition with adaptive physics models

Karnes, John J.; Pascall, Andrew J.; Rehbock, Christoph; Ramesh, Vaijayanthi; Worsley, Marcus A.; Barcikowski, Stephan; Lee, Elaine; Giera, Brian

doi:10.1016/j.cpc.2023.109062

Title: Particle-based simulations of electrophoretic deposition with adaptive physics models

Journal Article · 18 December 2023 · Computer Physics Communications

DOI: https://doi.org/10.1016/j.cpc.2023.109062 · OSTI ID:2251533

^[1]; Pascall, Andrew J. ^[1]; Rehbock, Christoph ^[2]; Ramesh, Vaijayanthi ^[2]; Worsley, Marcus A. ^[1]; Barcikowski, Stephan ^[2]; Lee, Elaine ^[1]; Giera, Brian ^[1]

Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
University of Duisburg-Essen and Center for Nanointegration Duisburg-Essen (CENIDE) (Germany)

This work represents an extension of mesoscale particle-based modeling of electrophoretic deposition (EPD), which has relied exclusively on pairwise interparticle interactions described by Derjaguin-Landau-Verwey-Overbeek (DLVO) theory. With this standard treatment, particles continuously move and interact via excluded volume and electrostatic pair potentials under the influence of external fields throughout the EPD process. The physics imposed by DLVO theory may not be appropriate to describe all systems, considering the vast material, operational, and application space available to EPD. As such, we present three modifications to standard particle-based models, each rooted in the ability to dynamically change interparticle interactions as simulated deposition progresses. This approach allows simulations to capture charge transfer and/or irreversible adsorption based on tunable parameters. We evaluate and compare simulated deposits formed under new physical assumptions, demonstrating the range of systems that these adaptive physics models may capture.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); German Research Foundation (DFG)

Grant/Contract Number:: AC52-07NA27344; BA 3580/24-1; AC52-07-NA27344; LLNL-JRNL-849162

OSTI ID:: 2251533

Alternate ID(s):: OSTI ID: 2248103; OSTI ID: 2311072

Report Number(s):: LLNL-JRNL-849162; 1074670; TRN: US2409110

Journal Information:: Computer Physics Communications, Vol. 297; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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