Efficient application of continuous fractional component Monte Carlo (CFCMC)


We are developing an in-house code optimized for simulating vapor-liquid equilibria and chemical reaction equilibria. An efficient version of the CFCMC method developed in our group is used for this. The Wolf method is used to calculate electrostatics, which saves a lot of computation time compared to the Ewald method. We will use this code for studying properties of Ionic Liquids (IL) and Deep Eutectic Solvents (DES).


Engineering Thermodynamics

Involved People:
Remco Hens
Thijs Vlugt
Ahmadreza Rahbari 

Facilities used: