Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

Journal of Chemical Physics

Volumn 140, Issue 21, 2014, Pages

  Yu, Tang Qing ^a   Chen, Pei Yang ^b   Chen, Ming ^b   Samanta, Amit ^c,d   Vanden Eijnden, Eric ^a   Tuckerman, Mark ^a,b,e  

^a NEW YORK UNIVERSITY   (United States)

^b NEW YORK UNIVERSITY   (United States)

^c PRINCETON UNIVERSITY   (United States)

^d LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^e NEW YORK UNIVERSITY SHANGHAI   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; MOLECULAR CRYSTALS;

ADIABATIC FREE ENERGY DYNAMICS; COLLECTIVE VARIABLES; CRYSTAL POLYMORPHISM; CRYSTALLINE ARRANGEMENT; FREE ENERGY ANALYSIS; HIGH-PRESSURE AND TEMPERATURES; ROUGH ENERGY LANDSCAPES; SOLID-LIQUID PHASE TRANSITIONS;

FREE ENERGY;

COMPUTER SIMULATION; CRYSTALLIZATION; ENERGY TRANSFER; PHASE TRANSITION; TEMPERATURE; THERMODYNAMICS;

COMPUTER SIMULATION; CRYSTALLIZATION; ENERGY TRANSFER; PHASE TRANSITION; TEMPERATURE; THERMODYNAMICS;

EID: 84902477477     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4878665     Document Type: Article

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