Mapping the free energy landscape for the crystallisation of calcium carbonate

Calcium carbonate, and specifically its polymorph calcite, is one of the most abundant biominerals in the environment and important for both carbon-storage and regulation of ocean pH. Understanding the nucleation and growth/dissolution mechanisms of this key mineral is therefore critical information for a range of models. While probing at the atomic level is challenging for experiment, computer simulation can readily access such information. In this project we are using bias-enhanced molecular dynamics to map the free energy landscape for the crystallisation of this system from aqueous solution. The research has, and is, supported by a number of ARC grants including FT130100463 and FL180100087.