Seminar - “Some Unique Monte Carlo Molecular Simulation Algorithms and Their Applications" by William R. Smith, Faculty of Science, University of Ontario Institute of Technology, Oshawa, and Dept. of Mathematics and Statistics, University of Guelph
ABSTRACT: The development of molecular simulation algorithms for predicting the thermodynamic properties of classical fluids and their mixtures began over 50 years ago. An ultimate goal is to predict system properties at both the macroscopic and molecular levels with the minimal need for experimental data. Molecular Dynamics (MD) and Monte Carlo (MC) are the two main approaches, both based on specifying an underlying mathematical model for the molecular interactions (force fields).