Применение метадинамики для расчета энергетического барьера нуклеации метастабильной жидкости

Abstract

A supercooled Lennard-Jones substance is investigated with the help of metadynamics, which has been shown to produce reliable results in measuring free energy faster than Monte-Carlo methods. To drive the system from the metastable phase, as well as to show which path system chooses for crystallization, local Q6 Steinhardt parameter and potential energy of the system are chosen as collective variables.