(161g) A New Molecular Simulation Code Optimized for the State-of-the-Art Continuous Fractional Component Monte Carlo Method

Hens, R., TU Delft
Vlugt, T. J. H., Delft University of Technology
We present a new molecular simulation code for performing Monte Carlo (MC) simulations in open ensembles using state-of-the-art simulation techniques. In this code, the Continuous Fractional Component (CFC) method is implemented for simulations in the NVT/NPT ensembles, the Gibbs Ensemble, the Grand Canonical Ensemble and the Reaction Ensemble. With the CFC method one can obtain phase equilibria and partial molar properties such as chemical potential, partial molar enthalpy and partial molar volume directly from a simulation without the need of additional simulations or calculations. Furthermore, it is possible to combine MC moves from different ensembles which makes it for example possible to simulate Vapor-Liquid Equilibria in a system where a reaction also takes place. Electrostatic interactions can be calculated with different methods including the Ewald summation and the Wolf method. We demonstrate the applicability of the code by some examples studying industrial relevant processes.