Alchemical Free Energy and Hamiltonian Replica Exchange Molecular Dynamics to Compute Hydrofluorocarbon Isotherms in Imidazolium-Based Ionic Liquids
Author:
Affiliation:
1. Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States
Funder
Division of Emerging Frontiers in Research and Innovation
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00206
Reference61 articles.
1. Wilkes, J. S.; Wasserscheid, P.; Welton, T. Ionic Liquids in Synthesis; John Wiley & Sons, Ltd.: 2007; Chapter 1, pp 1–6.
2. Shiflett, M. B.; Magee, J. W.; Tuma, D. In Commercial Applications of Ionic Liquids; Shiflett, M. B., Ed. Springer International Publishing: Cham, Switzerland, 2020; pp 3–29.
3. The solubility of gases in ionic liquids
4. Gas Solubility in Ionic Liquids
5. Solubility correlation and phase behaviors of carbon dioxide and lubricant oil mixtures
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