Generalization of Biasing Particle Insertion and Deletion for Grand Canonical Monte Carlo Simulation

T Ikeda and A Nakayama, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 9364-9377 (2024).

DOI: 10.1021/acs.jctc.4c00755

A general formulation of biasing particle insertion/deletion for the grand canonical Monte Carlo (GCMC) simulation is presented. The proposed formulation unifies the concepts of the conventional cavity- and configurational-type biasing techniques and modifies a cavity biasing method to strictly satisfy the detailed balance condition. Numerical examples of this modified cavity bias method are presented for Lennard- Jones fluid and hydrogen adsorption on a platinum surface. The results obtained using this method are compared with those obtained using various GCMC methods. Furthermore, a rigorous on-the-fly on-lattice GCMC simulation for surface adsorption is formulated and performed for comparison. The numerical examples clearly demonstrate the efficiency and accuracy of the proposed formulation.

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