Kernel-Based Modeling of Electron-Density Polarization at Metal–Liquid Interfaces DOI

Jihun An,

Hyung‐Kyu Lim, Hyungjun Kim

et al.

Journal of Chemical Theory and Computation, Journal Year: 2025, Volume and Issue: unknown

Published: April 8, 2025

Accurate modeling of metal polarization is crucial for understanding molecular interactions at metal-liquid interfaces. In this paper, we present a novel computational method incorporating the metallic electrons into classical dynamics simulations. Our approach employs kernel-based model to describe real-time electron density on three-dimensional grid, with parameters fitted quantum mechanical calculations. We applied investigate water-Au(111) interface, analyzing effects varying levels polarization: (1) no polarization, (2) full and (3) time-averaged polarization. The results showed that enhanced orientational fluctuations water molecules, stabilized O-down configuration near surface, increased population nondonor hydrogen-bond configurations. approximation reproduces some trends observed but introduces bias toward lay-down configurations, leading an overestimation double-donor grid-based offers simulating effects, providing new methods electrostatics

Language: Английский

Kernel-Based Modeling of Electron-Density Polarization at Metal–Liquid Interfaces DOI

Jihun An,

Hyung‐Kyu Lim, Hyungjun Kim

et al.

Journal of Chemical Theory and Computation, Journal Year: 2025, Volume and Issue: unknown

Published: April 8, 2025

Accurate modeling of metal polarization is crucial for understanding molecular interactions at metal-liquid interfaces. In this paper, we present a novel computational method incorporating the metallic electrons into classical dynamics simulations. Our approach employs kernel-based model to describe real-time electron density on three-dimensional grid, with parameters fitted quantum mechanical calculations. We applied investigate water-Au(111) interface, analyzing effects varying levels polarization: (1) no polarization, (2) full and (3) time-averaged polarization. The results showed that enhanced orientational fluctuations water molecules, stabilized O-down configuration near surface, increased population nondonor hydrogen-bond configurations. approximation reproduces some trends observed but introduces bias toward lay-down configurations, leading an overestimation double-donor grid-based offers simulating effects, providing new methods electrostatics

Language: Английский

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