An Extended Energy-Biased Aggregation-Volume-Bias Monte Carlo (EB-AVBMC) Method for Nucleation Simulation of a Reactive Water Potential
Anthony Val Canillas Camposano, Even Marius Nordhagen, Anders Malthe-So̷renssen, Henrik Andersen Sveinsson
TL;DR
This paper introduces an improved Monte Carlo method for simulating water nucleation using a reactive water model, enabling accurate calculation of liquid-vapor properties.
Contribution
The paper extends the EB-AVBMC method to reactive water models with revised acceptance rules and constraints for bond topology.
Findings
The modified EB-AVBMC method accurately calculates nucleation free energies and surface tension for water at 298.15 K.
The method prevents biased sampling by considering intramolecular energy and avoiding deletion of dissociated water molecules.
Results are consistent with those from rigid water models, showing the method's reliability and generalizability.
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 that could bias the sampling and constraints to avoid the deletion of dissociated water molecules. These adjustments ensure…
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Taxonomy
Topicsnanoparticles nucleation surface interactions · Phase Equilibria and Thermodynamics · Spectroscopy and Quantum Chemical Studies