Comparative molecular dynamics simulations of charged solid-liquid interfaces with different water models [dataset]

Tavakol, Mahdi (Durham University, UK); Voitchovsky, Kislon (Durham University, UK)

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Comparative molecular dynamics simulations of charged solid-liquid interfaces with different water models [dataset]

Comparative molecular dynamics simulations of charged solid-liquid interfaces with different water models [dataset] Open Access

Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial phenomena with atomistic precision, but there exists a large number of water models, each optimised for a different purpose. Here we compare the ability of common water models to accurately simulate the interface between a charged silica surface and an aqueous solution containing NaCl. We first compare the bulk dielectric constant of water and its dependence on salt concentration for SPC/Fw, SPC/e, TIPS3p, H2O/DC, TIP3P-Fw, OPC3, TIP3P, TIP3P-FB, TIP3P-ST, FBA/e, and TIPS3p-PPPM, revealing large variations between models. Simulating the interface with silica for the most suitable water models (SPC/Fw, H2O/DC, TIP3-ST and TIPS3p-PPPM) show some intrinsic consistency with continuum predictions (Poisson-Boltzmann) whereby the free energy minima obtained from MD and the analytical model are in agreement, provided the latter includes the MD-determined total charge of ions in the Stern layer and dielectric constant. This consistency stands even for water models with a dielectric constant off by 100%. For salt concentrations higher than 0.21 M NaCl, the formation of random ion-ion pairs limits the reproducibility of the MD results and the applicability of the analytical method. The results highlight the applicability of the analytical model down to the nanoscale, provided a priory knowledge of the Stern layer charge is available. The findings could have significant implications for MD simulations of SLIs, especially at charged or electrified interfaces.

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Resource type: Dataset
Contributors: Creator: Tavakol, Mahdi ¹
Voitchovsky, Kislon ¹

¹ Durham University, UK
Funder: Engineering and Physical Sciences Research Council
Research methods
Other description
Keyword: Molecular Dynamics Simulations
Water models
Silica
Interfaces
Ions
Subject: Molecular dynamics--Computer simulation
Solid-liquid interfaces
Location
Language
Cited in
Identifier: ark:/32150/r3vq27zn425
doi:10.15128/r3vq27zn425
Rights: Creative Commons Attribution 4.0 International (CC BY)
Publisher: Durham University
Date Created

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Depositor: K.D. Voitchovsky
Date Uploaded: 11 August 2025, 15:08:45
Date Modified: 11 August 2025, 16:08:06
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