Auto-calibration strategy for the equilibration phase of Gibbs ensemble Monte Carlo simulations

• Published in: Molecular simulation Vol. 49; no. 11; pp. 1143 - 1156
• Main Authors: Mayr, Niklas, Haring, Michael, Wallek, Thomas
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis 24.07.2023; Taylor & Francis Ltd
• Subjects: Abbreviations; auto-calibration; Balancing; Calibration; Equations of state; Gibbs ensemble monte carlo; Mixtures; Parameterization; Simulation; simulation protocols
• ISSN: 0892-7022; 1029-0435
• DOI: 10.1080/08927022.2023.2221355

This paper proposes simulation protocols in terms of an auto-calibration strategy for the parameterisation of Gibbs ensemble Monte Carlo simulations for Lennard-Jones fluids. The proposed simulation protocols have been deduced from various approaches proposed in literature and have been tested against pure LJ fluids and their mixtures. These simulation protocols are intended to reduce or avoid time-consuming pre-simulations by adjusting the trial move limits, the number of attempted transfers, or the probability of attempted transfer during the equilibration phase, and can serve as a starting point for simulating more complex molecules, beyond LJ-fluids. This new approach aims to adjust simulation parameters to ensure a sufficient amount of successful trial moves as suggested in literature. It is similar to a previously proposed trial move adjustment and can easily be implemented in existing simulation code. Abbreviations: BWR EoS: Benedict-Webb-Rubin equation of state; CBMC: Configurational-bias Monte Carlo; EoS: Equation of state; GEMC: Gibbs ensemble Monte Carlo; LJ: Lennard-Jones; M1; M2; M3: Abbreviations for the three simulated mixtures; MC: Monte Carlo; PAT: Probability of attempted transfer; TL: Translation within a box (GEMC move); TR: Transfer to the other box (GEMC move); t-PR EoS: Volume-translated Peng-Robinson equation of state