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

• DOI: 10.26434/chemrxiv-2024-cm4xr
• Publication Date: 2024-08-16T05:37:02Z
• Authors: Samiran Sen; Henrique Musseli ...; Morten Ledum; Xinmeng Li; Michele Cascella
• Keywords: Mesoscopic physics; 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 co-existence phenomena in mesoscopic molecular simulations. By employing a linear combination two filters, we demonstrate that HhPF approach can generate potentials with attractive components similar to Lennard-Jones potentials, which are crucial for modeling co-existence. We compare performance this multi-Gaussian filter method Multi-Gaussian Core Model (MGCM) simulating liquid-gas coexistence single-bead system across various densities and 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 particle-field methodology address without requiring modifications equation state or introducing additional parameters, offering promising mesoscale complex systems.