Metadynamics studies of crystal nucleation

IUCrJ

Salvalaglio, M.¹  Giberti, F.¹  Parrinello, M.² 

[1] Department of Chemistry and Applied Biosciences, ETH Zurich, CH-8092 Zurich, Switzerland;Facoltá di informatica, Istituto di Scienze Computazionali, Universitá della Svizzera Italiana, CH-6900 Lugano, Switzerland

关键词: CRYSTALLIZATION;    NUCLEATION;    MOLECULAR MODELLING;    ENHANCED SAMPLING;    METADYNAMICS;   

DOI  :  10.1107/S2052252514027626

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

Crystallization processes are characterized by activated events and long timescales. These characteristics prevent standard molecular dynamics techniques from being efficiently used for the direct investigation of processes such as nucleation. This short review provides an overview on the use of metadynamics, a state-of-the-art enhanced sampling technique, for the simulation of phase transitions involving the production of a crystalline solid. In particular the principles of metadynamics are outlined, several order parameters are described that have been or could be used in conjunction with metadynamics to sample nucleation events and then an overview is given of recent metadynamics results in the field of crystal nucleation.

【 授权许可】

CC BY