Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble-Reference-Cited by-同舟云学术

Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble

Published:2016-03-09 Issue:4 Volume:12 Page:1481-1490
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Poursaeidesfahani Ali¹,Torres-Knoop Ariana²,Dubbeldam David²,Vlugt Thijs J. H.¹

Affiliation:

1. Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands

2. Van’t Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XH Amsterdam, The Netherlands

Funder

Shell

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b01230

Reference56 articles.

1. Prediction of phase equilibria and excess properties for systems with ionic liquids using modified UNIFAC: Typical results and present status of the modified UNIFAC matrix for ionic liquids

2. Modeling of vapor-liquid equilibrium of gasoline-ethanol blended fuels for flash boiling simulations

3. Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen

4. Molecular Simulation of Phase Equilibria for Water−Methane and Water−Ethane Mixtures

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