Predicting vapor liquid equilibria using density functional theory: A case study of argon-Reference-Cited by-同舟云学术

Predicting vapor liquid equilibria using density functional theory: A case study of argon

Published:2018-06-14 Issue:22 Volume:148 Page:224501
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Goel Himanshu¹,Ling Sanliang²³^ORCID,Ellis Breanna Nicole¹,Taconi Anna¹,Slater Ben²,Rai Neeraj¹^ORCID

Affiliation:

1. Dave C. Swalm School of Chemical Engineering, and Center for Advanced Vehicular Systems, Mississippi State University, Mississippi State, Mississippi 39762, USA

2. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom

3. Advanced Materials Research Group, Faculty of Engineering, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom

Funder

National Science Foundation

U.S. Department of Energy

Engineering and Physical Sciences Research Council

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.5025726

Reference125 articles.

1. The argon and krypton interatomic potentials revisited

2. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

3. Development and testing of a general amber force field

4. Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds

5. Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field

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