The self-referential method combined with thermodynamic integration.
The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient. Results are presented for the chemical potential of hard sphere and Lennard-Jones face centered cubic crystals that agree well with this previous work. For the small system sizes studied, this technique is about 100 times more efficient than the parameter hopping technique used previously.
Sweatman
Martin B
MB
Department of Chemical and Process Engineering, University of Strathclyde, Glasgow G1 1XJ, United Kingdom. martin.sweatman@strath.ac.uk
Atamas
Alexander A
AA
Leyssale
Jean-Marc
JM
D003198:Computer Simulation; D003460:Crystallization; D008956:Models, Chemical; D013816:Thermodynamics