Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor−Liquid Equilibrium of CO2 and H2O.

Koen Heijmans, Ionut C. Tranca, David M. J. Smeulders, Thijs J. H. Vlugt, and Silvia V. Gaastra-Nedea*

J. Chem. Theory Comput. 2021, 17, 1, 322–329

https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00876