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

• DOI: 10.26434/chemrxiv-2024-cm4xr-v3
• Publication Date: 2024-10-28T07:09:37Z
• Authors: Samiran Sen; Henrique Musseli ...; Morten Ledum; Xinmeng Li; Michele Cascella
• Keywords: Hamiltonian (control theory); Particle (ecology)

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