The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/19738834

Mert Polat; Vlugt, Thijs; Othonas A. Moultos; Hirad Seyed Salehi; Remco Hens et. al. (2022): Sample simulation files for 'New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves'. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/19738834.v1

Dataset

• Chemical Engineering

Computational chemistry, Continuous Fractional Component Monte Carlo (CFCMC), Molecular simulations, Monte Carlo simulations, Thermodynamics

CC0

• Data Repositories for the PhD Thesis "Molecular Simulations of Acid Gas Absorption into Aqueous Solvents"

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Mert Polat , Thijs Vlugt , Othonas A. Moultos , Hirad Seyed Salehi , Remco Hens , Ahmadreza Rahbari , Dominika O. Wasik , Frederick de Meyer , Celine Houriez , Christophe Coquelet , Sofía Calero , David Dubbeldam

This dataset contains sample simulation input files to run Monte Carlo simulations of solutions of NaCl in water and a deep eutectic solvent. 

• 2022-05-12 first online, published, posted

4TU.ResearchData

txt

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

TU Delft, Faculty of Mechanical, Maritime and Materials Engineering, Department of Process and Energy;
Mines ParisTech;
TotalEnergies S.E.