Research output per year
Research output per year
Remco Hens, Ahmadreza Rahbari, Sebastián Caro-Ortiz, Noura Dawass, Máté Erdős, Ali Poursaeidesfahani, Hirad S. Salehi, Alper T. Celebi, Mahinder Ramdin, Othonas A. Moultos, David Dubbeldam, Thijs J.H. Vlugt
Research output: Contribution to journal › Article › Scientific › peer-review
We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo simulations using state-of-the-art simulation techniques. 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. Molecule transfers are facilitated by the use of fractional molecules which significantly improve the efficiency of the simulations. With the CFC method, one can obtain phase equilibria and properties such as chemical potentials and partial molar enthalpies/volumes directly from a single simulation. It is possible to combine trial moves from different ensembles. This enables simulations of phase equilibria in a system where also a chemical reaction takes place. We demonstrate the applicability of our software by investigating the esterification of methanol with acetic acid in a two-phase system.
Original language | English |
---|---|
Pages (from-to) | 2678-2682 |
Journal | Journal of Chemical Information and Modeling |
Volume | 60 |
Issue number | 6 |
DOIs | |
Publication status | Published - 2020 |
Research output: Thesis › Dissertation (TU Delft)
Research output: Contribution to journal › Article › Scientific › peer-review