Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble-Reference-Cited by-同舟云学术

Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble

Published:2017-08-07 Issue:9 Volume:13 Page:4452-4466
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Poursaeidesfahani Ali¹^ORCID,Hens Remco¹,Rahbari Ahmadreza¹,Ramdin Mahinder¹,Dubbeldam David²^ORCID,Vlugt Thijs J. H.¹^ORCID

Affiliation:

1. Engineering Thermodynamics, Process and 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

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00092

Reference77 articles.

1. Simulating the Reactions of CO2 in Aqueous Monoethanolamine Solution by Reaction Ensemble Monte Carlo Using the Continuous Fractional Component Method

2. A high‐density fluid‐perturbation theory based on an inverse 12th‐power hard‐sphere reference system

3. Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films

4. Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†

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