The nature of liquid structure and liquid-liquid phase transition via the atoms loyalty model

Abstract

Liquid structure is still a challenging research problem. In this work, we introduce a new Atoms Loyalty Model and use it to explore the cluster structure transition in liquid states. By means of molecular dynamics simulation, this model can reveal the transient characteristics of the structure in liquid. It is helpful to understand the liquid-liquid and liquid-solid transition with the concept of cluster's stochastic volatility, which describes the process of formation of the initial cluster in liquid state. The new model can be a convenient and practical method for future studies on the liquid-glass transitions.