New Features of the Open Source Monte Carlo Software Brick-CFCMC

Thermodynamic Integration and Hybrid Trial Moves

Journal article (2021)

Authors

H.M. Polat TotalEnergies
H. Seyed Salehi Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
O. Moultos Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
R. Hens Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Dominika O. Wasik Eindhoven University of Technology
A. Rahbari Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Frédérick de Meyer PSL Research University, TotalEnergies
Céline Houriez PSL Research University
Christophe Coquelet PSL Research University
S. Calero University Pablo de Olavide, Eindhoven University of Technology
David Dubbeldam Universiteit van Amsterdam
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2021 H.M. Polat, H. Seyed Salehi, R. Hens, Dominika O. Wasik, A. Rahbari, Frédérick De Meyer, Céline Houriez, Christophe Coquelet, Sofia Calero, David Dubbeldam, O. Moultos, T.J.H. Vlugt
DOI: https://doi.org/10.1021/acs.jcim.1c00652
More Info
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Published Date

2021

Language

English

Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

Abstract

We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations (https://gitlab.com/ETh_TU_Delft/Brick-CFCMC). The first one is thermodynamic integration for the computation of excess chemical potentials (μex). For this purpose, we implemented the computation of the ensemble average of the derivative of the potential energy with respect to the scaling factor for intermolecular interactions (⟨∂U∂λ⟩). Efficient bookkeeping is implemented so that the quantity ∂U∂λ is updated after every MC trial move with negligible computational cost. We demonstrate the accuracy and reliability of the calculation of μex for sodium chloride in water. Second, we implemented hybrid MC/MD translation and rotation trial moves to increase the efficiency of sampling of the configuration space. In these trial moves, short Molecular Dynamics (MD) trajectories are performed to collectively displace or rotate all molecules in the system. These trajectories are accepted or rejected based on the total energy drift. The efficiency of these trial moves can be tuned by changing the time step and the trajectory length. The new trial moves are demonstrated using MC simulations of a viscous fluid (deep eutectic solvent).