화학공학소재연구정보센터
Chemical Physics Letters, Vol.625, 186-192, 2015
Organic solvent simulations under non-periodic boundary conditions: A library of effective potentials for the GLOB model
We extend the library of solvents that can be treated using the GLOB (general liquid optimized boundary) method, that allows to perform MD simulations under non-periodic boundary conditions (NPBC) optimizing effective potentials between explicit molecules and the boundary for four organic solvents: CHCl3, CCl4, CH3OH and CH3CN. We show that GLOB allows reducing the number of explicit solvent shells to be included, while yielding results comparable with PBC and significant advantages over simulations without explicit boundaries. Finally, we provide polynomial fittings for all available GLOB effective potentials (including SPC water) to simplify their implementation in NPBC MD simulations. (C) 2015 Elsevier B.V. All rights reserved.