CHEM1906

The first computers in the 1950s allowed for molecular simulation to emerge as a new scientific approach to investigate the properties of chemical systems. The triangle of experiment, theory, and molecular simulation, each with its own advantages and disadvantages, has led to tremendous gains in understanding and predicting the chemical world. This freshman seminar will provide you with background on various molecular simulation techniques and enable you to write your own computer codes for various applications. Topics will include a Monte Carlo calculation to estimate a mathematical constant, a lattice-­based algorithm to generate fractal aggregates, molecular dynamics simulation to discover the ideal-­gas law and to probe liquids and glasses, and a Monte Carlo simulation to investigate liquid water.