Friday, November 13, 2026 15:00 MLIT Room 310. Online via MTS Link Chepurnov L.A. (Postgraduate student, St. Petersburg State University) Computational Modeling of Molecular Systems: The Monte Carlo Method and Software Implementation Seminar of the scientific department of computational physics Abstract: The talk presents a study of methane chemical potential using the Monte Carlo method. A program for simulating an all-atom molecular system in the canonical ensemble was developed to address this problem. The talk covers the construction of the intermolecular interaction model, implementation of the Metropolis algorithm, organization and optimization of сomputations, and application of the Widom test-particle insertion method to calculate the excess chemical potential. The validation of the developed program and analysis of the simulation results are also discussed. The obtained data are compared with results from the MDynaMix software package. The talk further presents the results of studying the temperature dependence of the chemical potential and discusses the features of the computational methods used. Information on the seminar and the link to connect are available at Indico. Сonnecting to MTS Link.
