Prologue: Undergrad Research

I completed my Bachelor's Degree in Chemical Engineering at Purdue University. During that time, I spent a large portion of my time working with Professor David S. Corti. I was introduced to the fascinating area of molecular simulations and statistical mechanics. During that time, I coded my first Monte Carlo simulation program in MATLAB, simulating reactions using reaction Monte Carlo (RxMC).

My understanding of statistical mechanics and molecular simulation was also deepened by helping with Prof. Corti's research on the shell method for correcting the pressure in the NpT ensemble in molecular simulations. I learned how to write FORTRAN during this time.

Z. Li and D. S. Corti, Using Computer-Based “Experiments” in the Analysis of Chemical Reaction Equilibria. J. Chem. Educ. 2018, 95 (5), 767–776 (LINK)

Z. Li and D. S. Corti, Monte Carlo Simulations in the Isothermal-Isobaric Ensemble: Use of a ‘Shell’ Particle for Simulating Polyatomic Fluids. Molecular Simulation 2018, 44 (17), 1461–1468 (LINK)