Particle-based simulations of electrophoretic deposition with adaptive physics models
Abstract
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.
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); German Research Foundation (DFG)
- OSTI Identifier:
- 2251533
- Alternate Identifier(s):
- OSTI ID: 2248103; OSTI ID: 2311072
- Report Number(s):
- LLNL-JRNL-849162
Journal ID: ISSN 0010-4655; S0010465523004071; 109062; PII: S0010465523004071
- Grant/Contract Number:
- AC52-07-NA27344; LLNL-JRNL-849162; AC52-07NA27344; BA 3580/24-1
- Resource Type:
- Published Article
- Journal Name:
- Computer Physics Communications
- Additional Journal Information:
- Journal Name: Computer Physics Communications Journal Volume: 297 Journal Issue: C; Journal ID: ISSN 0010-4655
- Publisher:
- Elsevier
- Country of Publication:
- Netherlands
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 97 MATHEMATICS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Electrophoretic deposition; Molecular dynamics; Computer simulation; Mesoscale
Citation Formats
Karnes, John J., Pascall, Andrew J., Rehbock, Christoph, Ramesh, Vaijayanthi, Worsley, Marcus A., Barcikowski, Stephan, Lee, Elaine, and Giera, Brian. Particle-based simulations of electrophoretic deposition with adaptive physics models. Netherlands: N. p., 2024.
Web. doi:10.1016/j.cpc.2023.109062.
Karnes, John J., Pascall, Andrew J., Rehbock, Christoph, Ramesh, Vaijayanthi, Worsley, Marcus A., Barcikowski, Stephan, Lee, Elaine, & Giera, Brian. Particle-based simulations of electrophoretic deposition with adaptive physics models. Netherlands. https://doi.org/10.1016/j.cpc.2023.109062
Karnes, John J., Pascall, Andrew J., Rehbock, Christoph, Ramesh, Vaijayanthi, Worsley, Marcus A., Barcikowski, Stephan, Lee, Elaine, and Giera, Brian. Mon .
"Particle-based simulations of electrophoretic deposition with adaptive physics models". Netherlands. https://doi.org/10.1016/j.cpc.2023.109062.
@article{osti_2251533,
title = {Particle-based simulations of electrophoretic deposition with adaptive physics models},
author = {Karnes, John J. and Pascall, Andrew J. and Rehbock, Christoph and Ramesh, Vaijayanthi and Worsley, Marcus A. and Barcikowski, Stephan and Lee, Elaine and Giera, Brian},
abstractNote = {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.},
doi = {10.1016/j.cpc.2023.109062},
journal = {Computer Physics Communications},
number = C,
volume = 297,
place = {Netherlands},
year = {Mon Apr 01 00:00:00 EDT 2024},
month = {Mon Apr 01 00:00:00 EDT 2024}
}
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