ESPCI web site
First-principle molecular dynamics simulations of fluids of geological interest
Molecular dynamics simulations allow to describe matter at the atomic scale of systems as diverse as liquids, biomolecules, porous solids, etc. In this field, first-principle simulations are based on forces computed at each time step from an electronic structure calculation. This is ideally suited for simulatting chemical reactions witth bond breaking and formation. It is also the appropriate tool for systems in extreme conditions of pressure and temperature such as geological fluids. We will discuss some results obtained on hydrothermal fluids and fluids from the Earth mantle. In the latter case, we will focus on the role of buried CO2 which appears as a very reactive species in this situation.