Nanomechanics and Molecular Dynamics Simulations

Demonstrates how an understanding of atomic-scale interactions can be used to predict the behaviour of matter. Intro to important atomic forces in matter and the concepts of interatomic potentials. Concepts of normal modes, phonons and the quantization of energy in matter covered and related to experimental techniques such as IR and Raman spectroscopy. Examine fundamental thermodynamic quantities of matter, such as specific heat capacity, with emphasis on nanoscale materials. Molecular dynamics techniques, including force calculation methods, boundary conditions, measurements and error checks.