Electric field effects on electrolytes near rough dielectric surfaces by GPU-accelerated code
Abstract
Dielectric interfaces are ubiquitous in manufactured and natural systems, such as iontronic devices, supercapacitors, and living cells. These, often rough, dielectric surfaces host ionic charge distributions that depend on the surface geometry and the electric fields present. In this work, we study the effect of electric fields on such ionic charge distributions. We demonstrate, by molecular dynamics (MD) and perturbative analytic calculations, that the pattern of alternating regions of ionic charge density created by a sinusoidal interface can be modified and reversed by applying an electric field. We determine the strength of the critical electric field required to cancel the effect of dielectric interface-driven modulation in ion density and develop an analytic expression for that field for small amplitude sinusoidal variations in surface height. We show that ion concentrations near a surface with height given by a sum of Fourier modes can be found by adding the contributions from the concentration modulation due to each mode, allowing the possibility to predict ion distributions near rough surfaces. We updated and validated a LAMMPS package for MD simulation of polarizable surfaces, the DIELECTRIC package, by implementing a new version that achieves a 2.4-24 times speed increase by GPU parallelization on our test system and adds the capability to simulate an applied electric field on simple and complex electrolytes near dielectric interfaces with arbitrary roughness.
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BibTeX
@misc{smith2026electric,
title = {{Electric field effects on electrolytes near rough dielectric surfaces by GPU-accelerated code}},
author = {Isaac Smith and Nicholas Pogharian and Francisco J. Solis and Trung Dac Nguyen and Monica Olvera de la Cruz},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.17791},
eprint = {2609.17791},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.17791},
}
RIS
TY - UNPB
TI - Electric field effects on electrolytes near rough dielectric surfaces by GPU-accelerated code
AU - Isaac Smith
AU - Nicholas Pogharian
AU - Francisco J. Solis
AU - Trung Dac Nguyen
AU - Monica Olvera de la Cruz
PY - 2026
DA - 2026/09/15
PB - arXiv
DO - 10.48550/arxiv.2609.17791
UR - https://arxiv.org/abs/2609.17791
AB - Dielectric interfaces are ubiquitous in manufactured and natural systems, such as iontronic devices, supercapacitors, and living cells. These, often rough, dielectric surfaces host ionic charge distributions that depend on the surface geometry and the electric fields present. In this work, we study the effect of electric fields on such ionic charge distributions. We demonstrate, by molecular dynamics (MD) and perturbative analytic calculations, that the pattern of alternating regions of ionic charge density created by a sinusoidal interface can be modified and reversed by applying an electric field. We determine the strength of the critical electric field required to cancel the effect of dielectric interface-driven modulation in ion density and develop an analytic expression for that field for small amplitude sinusoidal variations in surface height. We show that ion concentrations near a surface with height given by a sum of Fourier modes can be found by adding the contributions from the concentration modulation due to each mode, allowing the possibility to predict ion distributions near rough surfaces. We updated and validated a LAMMPS package for MD simulation of polarizable surfaces, the DIELECTRIC package, by implementing a new version that achieves a 2.4-24 times speed increase by GPU parallelization on our test system and adds the capability to simulate an applied electric field on simple and complex electrolytes near dielectric interfaces with arbitrary roughness.
ER -