Phase coexistence in Hamiltonian hybrid particle-field theory using a Multi-Gaussian approach

16 August 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

This study introduces an implementation of multiple Gaussian filters within the Hamiltonian hybrid particle field (HhPF) theory, aimed at capturing phase co-existence phenomena in mesoscopic molecular simulations. By employing a linear combination of two Gaussian filters, we demonstrate that the HhPF approach can generate potentials with attractive components similar to Lennard-Jones potentials, which are crucial for modeling phase co-existence. We compare the performance of this multi-Gaussian filter HhPF method with the Multi-Gaussian Core Model (MGCM) in simulating liquid-gas coexistence for a single-bead system across various densities and temperatures. Our results show that the HhPF method effectively captures detailed information on phase co-existence and interfacial phenomena, including micro-configuration transitions and increased interfacial fluctuations at higher temperatures. Notably, the phase boundaries obtained from HhPF simulations align more closely with those of Lennard-Jones systems compared to the MGCM results. This work advances the hybrid particle-field methodology to address phase co-existence without requiring modifications to the equation of state or introducing additional parameters, offering a promising approach for mesoscale molecular simulations of complex systems.

Keywords

lennard-jones
molecular simulations
soft matter
phase transitions
interatomic potentials
molecular dynamics

Supplementary materials

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Description
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Supporting Information PDF
Description
Multi-Gaussian HhPF filter derivation, units conversion formulae, dense mesh potential curves, and phase diagram from MGCM simulations.
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Simulation conditions
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The conditions and characteristics of all simulated systems.
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