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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Materials science

Background:

  • Aqueous solid-liquid interfaces (SLIs) are critical in natural and technological processes.
  • Molecular dynamics (MD) simulations provide atomistic insights into interfacial phenomena.
  • Numerous water models exist, each with specific optimizations, leading to simulation variability.

Purpose of the Study:

  • To compare the performance of various water models in simulating charged silica-aqueous solution interfaces.
  • To assess the consistency between MD simulations and continuum predictions (Poisson-Boltzmann model).
  • To determine the applicability of analytical models for nanoscale SLIs.

Main Methods:

  • Comparison of bulk dielectric constants for 11 water models (SPC/Fw, SPC/e, TIPS3p, H2O/DC, TIP3P-Fw, OPC3, TIP3P, TIP3P-FB, TIP3P-ST, FBA/e, TIPS3p-PPPM) with varying NaCl concentrations.
  • MD simulations of silica-water interfaces using selected water models.
  • Comparison of MD free energy minima with Poisson-Boltzmann model predictions.

Main Results:

  • Significant variations in dielectric constants were observed among different water models.
  • MD simulations showed consistency with continuum predictions when Stern layer charge and dielectric constant were incorporated.
  • Analytical model applicability extends to the nanoscale, contingent on prior knowledge of Stern layer charge.
  • Reproducibility issues and analytical method limitations arise at NaCl concentrations above 0.21 M due to ion pairing.

Conclusions:

  • The choice of water model significantly impacts MD simulations of charged SLIs.
  • Continuum models can be reconciled with MD results for SLIs, especially at the nanoscale.
  • The study provides guidance for selecting appropriate water models for interfacial simulations.
  • Findings are crucial for advancing MD simulations of electrified and charged interfaces.