ChE I5800 Molecular Simulation
Theory and practice of numerical techniques for the simulation ofA0 material properties and transport phenomena at the molecular level. Introduction to ab initio and empirical force fields, theoretical background on MonteA0Carlo, molecular dynamics, and related methods.A0 Introduction to biased and accelerated methods, simulation of fluid flows, long-range interactions, phase equilibriums and other topics of current interest.A0Exercises will emphasize computational practice, writing code for particular applications, and the analysis of numerical results.
Prerequisite
ChE I3200 or permission of the instructor.
Contact Hours
3 hr./wk.