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Ab initio based polarizable force field parametrization.

¹Dipartimento di Chimica, Università degli Studi di Sassari and Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM, unità di ricerca di Sassari), Via Vienna 2, Sassari, Italy. marco.masia@uniss.it

The Journal of Chemical Physics

|June 6, 2008

Summary

This summary is machine-generated.

Molecular polarization is crucial for anion-water systems. This study introduces a new polarizable force field model developed using ab initio simulations, improving accuracy over classical methods.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Published on: April 12, 2019

Area of Science:

Computational chemistry
Molecular dynamics
Physical chemistry

Background:

Molecular polarization significantly impacts anion-water systems, affecting hydrogen-bond dynamics and water interface structure.
Classical molecular dynamics simulations are commonly used but often underestimate water dipole moments and show anion overpolarization.

Purpose of the Study:

To develop an accurate polarizable force field model for chloride-water interactions.
To address the limitations of classical models by utilizing ab initio simulations.

Main Methods:

Car-Parrinello simulations were employed for ab initio calculations in condensed phase.
Parametrization of a polarizable interaction model for chloride-water systems.

Main Results:

A novel polarizable force field model for chloride-water interactions was successfully parametrized.
The developed model overcomes the underestimation of water dipole moments and overpolarization issues seen in classical models.

Conclusions:

Ab initio simulations offer an innovative and accurate approach for developing polarizable force fields.
The presented method is general and applicable to diverse systems, including biomolecular and solid-state simulations.