Atomistic Simulation Centre

Welcome to the Atomistic Simulation Centre
(ASC)

Atomistic simulation is the theoretical and computational modelling of what happens at the atomic scale in solids, liquids and molecules. Often this means solving the classical or quantum-mechanical microscopic equations for the motion of the individual atoms, or even deeper - the electrons and nuclei. Atomistic simulation is needed to interpret existing experimental data and predict new phenomena. It can reach computationally where pen-and-paper theory alone cannot. Computational "experiments" provide a way forward where real experiments are not yet possible, e.g. under extreme conditions, or at atomistic size- and time-scales where one cannot yet look directly.

Atomistic simulation straddles theoretical condensed matter physics, materials science, chemistry and biology.

Electronic Wigner function for an atomic wire, with a resonant device

Current-driven atomic waterwheels

Heating in atomic wires

Excess electrons in ionic liquids

Atomistic simulation of titanium aluminide

The modulated phase of high-pressure sulphur

Selective separation of actinides

Excess electron localisation in thymine and water

Delocalised excess electron orbital in thymine and water

Bond currents in azulene

Interaction of ionic liquids with a cholesterol bilayer

Aggregation of cholesterol on water

Nanometric ionic-liquid droplets

Clusters, liquids and crystals of dialkyimidazolium salts

Ionic to dipolar transition in room temperature ionic liquids

Mesophases in nearly 2D room temperature ionic liquids

Self-assembly in systems with dipole-like interactions

The problems we work on extend over all these areas and span a wide range of size- and time-scales: hydrogen diffusion in metals, thermodynamic and transport properties of ionic and microporous liquids, radiation damage in DNA, current-induced dynamics in molecular electronics, ultrafast laser-driven processes in molecules. In addition to computer modelling, our work involves a large element of theory and method development.

We would like to give our appreciation to the following funding bodies for their financial support: