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Title: System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

Authors:
 [1];  [2];  [3]; ORCiD logo [1]; ORCiD logo [2]
  1. Chemical Engineering Program, Texas A&M University at Qatar, P.O. Box 23847, Doha, Qatar
  2. Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, USA
  3. Chemical Engineering Program, Texas A&M University at Qatar, P.O. Box 23847, Doha, Qatar, Environmental Research Laboratory, National Center for Scientific Research “Demokritos,” 15310 Aghia Paraskevi Attikis, Greece
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1297262
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 145 Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Moultos, Othonas A., Zhang, Yong, Tsimpanogiannis, Ioannis N., Economou, Ioannis G., and Maginn, Edward J. System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers. United States: N. p., 2016. Web. doi:10.1063/1.4960776.
Moultos, Othonas A., Zhang, Yong, Tsimpanogiannis, Ioannis N., Economou, Ioannis G., & Maginn, Edward J. System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers. United States. doi:10.1063/1.4960776.
Moultos, Othonas A., Zhang, Yong, Tsimpanogiannis, Ioannis N., Economou, Ioannis G., and Maginn, Edward J. Wed . "System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers". United States. doi:10.1063/1.4960776.
@article{osti_1297262,
title = {System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers},
author = {Moultos, Othonas A. and Zhang, Yong and Tsimpanogiannis, Ioannis N. and Economou, Ioannis G. and Maginn, Edward J.},
abstractNote = {},
doi = {10.1063/1.4960776},
journal = {The Journal of Chemical Physics},
number = 7,
volume = 145,
place = {United States},
year = {Wed Aug 17 00:00:00 EDT 2016},
month = {Wed Aug 17 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1063/1.4960776

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

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Works referenced in this record:

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
journal, July 2001

  • Potoff, Jeffrey J.; Siepmann, J. Ilja
  • AIChE Journal, Vol. 47, Issue 7, p. 1676-1682
  • DOI: 10.1002/aic.690470719