An Extended Energy-Biased Aggregation-Volume-Bias Monte Carlo (EB-AVBMC) Method for Nucleation Simulation of a Reactive Water Potential.

ABSTRACT: The aggregation-volume-bias Monte Carlo (AVBMC) algorithm has been widely used with empirical water models like TIP3P, SPC/E, TIP4P, and TIP4P/2005 to study nucleation and vapor-liquid properties, but its application to reactive water models remains underexplored. Here, we present an extension of the energy-bias aggregation-volume-bias Monte Carlo (EB-AVBMC) method for calculating nucleation free energies and liquid-vapor properties, such as gas density and surface tension, using a three-body reactive force field based on the Vashishta potential functional form [Phys. Rev. B 1990, 41, 12197-12209]. Key modifications include revised acceptance rules that consider the intramolecular energy of the inserted/deleted molecule to prevent high acceptance probabilities t

SUBMITTER: Camposano AVC 

PROVIDER: S-EPMC12288005 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature