What is Phase Transition?

A phase transition is a geometric and topological transformation process of materials from one phase to another, each of which has a unique and homogeneous physical property.

How Do We Simulate Phase Transition?

In an effort to simulate a reaction or transition, a potential energy surface (PES) that characterizes the process is first generated. Then, a minimum energy path (MEP) is computed which represents the transition pathway in the configuration space. With the knowledge of activation energy, the rate constant that define the speed of the process (the rate of the reaction) then can be calculated using transition state theory (TST). Finally the reaction or transition can be simulated by methods such as kinetic Monte Carlo and accelerated molecular dynamics. The most important step involved in modeling phase transition is the knowledge of the activation energy barrier and rate constant involved in the transition, which depends on searching transition paths and saddle points on PES.