Dresden 2017 – wissenschaftliches Programm
CPP 43.1: Vortrag
Mittwoch, 22. März 2017, 15:00–15:15, ZEU 255
Chemical Potential Calculation of Dense Fluids using Hamiltonian Adaptive Resolution Simulation — •Maziar Heidari, Robinson Cortes-Huerto, Kurt Kremer, and Raffaello Potestio — Max Planck Institute for Polymer Research, Mainz, Germany
The calculation of chemical potential of fluids is a relevant and challenging problem in computational chemistry and physics. Here, we propose a method which employs the recently multi-scale Hamiltonian Adaptive Resolution Simulation (H-AdResS) method to calculate the chemical potential of dense fluids. In H-AdResS, the simulation domain is subdivided in regions of high and low resolutions, coupled through a hybrid region. Since the dynamics of particles are obtained from a global Hamiltonian, the generated statistical ensembles of the system are well-defined. In our method, the fluid within the high resolution region is coupled with an ideal gas of non-interacting particles, and to enforce a uniform density profile an external force is computed on-the-fly and applied. Then the converged compensation forces are integrated across the hybrid region to obtain the Gibbs free energy difference between the two resolutions. The resulting Gibbs free energy is related to the excess chemical potential of the fluid with respect to the ideal gas. We validated this method by calculating the excess chemical potentials of fluid mixtures.