2012-02-15
10:15 at HCI J 574

Nonequilibrium molecular dynamics applied to the simplest complex fluid: water

Alan Luo

Imperial College London

Molecular dynamics is an established simulation technique to solve for the time evolution of a many-body system at the atomic level. Here we will outline the general methodology and apply it to the simplest complex fluid: water. Using the single point charge - extended model we attempt to understand the anomalous behaviour of water in both liquid and solid phases. Finally, coarse graining will be introduced, once again using water as an example.