화학공학소재연구정보센터
Chemical Physics Letters, Vol.445, No.1-3, 74-78, 2007
Chemical potential calculations by thermodynamic integration with separation shifting in adaptive sampling Monte Carlo simulations
The applicability of the thermodynamic integration method to determine the excess chemical potential in dense complex systems by performing a single Monte Carlo simulation is examined. The method is coupled with the separation-shifted potential scaling approach and an adaptive sampling technique. The simple and robust procedure is applied here to a challenging adsorption problem. (C) 2007 Elsevier B.V. All rights reserved.