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Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
Abstract
New force fields for carbon dioxide and nitrogen are introduced that quantitatively reproduce the vapor–liquid equilibria (VLE) of the neat systems and their mixtures with alkanes. In addition to the usual VLE calculations for pure CO 2 and N 2, calculations of the binary mixtures with propane were used in the force‐field development to achieve a good balance between dispersive and electrostatic (quadrupole–quadrupole) interactions. The transferability of the force fields was then assessed from calculations of the VLE for the binary mixtures with n‐hexane, the binary mixture of CO 2/N 2, and the ternary mixture of CO 2 /N 2/propane. The VLE calculations were carried out using configurational‐bias Monte Carlo simulations in either the grand canonical ensemble with histogram–reweighting or in the Gibbs ensemble.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Cited by
Kökçam-Demir, Ü., Goldman, A., Esrafili, L., Gharib, M., Morsali, A., Weingart, O., & Janiak, C. (2020) · Chemical Society Reviews · doi:10.1039/c9cs00609e · Cited by 895
Bae, Y.-S., Yazaydın, A. Ö., & Snurr, R. Q. (2010) · Langmuir · doi:10.1021/la100449z · Cited by 342
Chung, Y. G., Gómez-Gualdrón, D. A., Li, P., Leperi, K. T., Deria, P., Zhang, H., Vermeulen, N. A., Stoddart, J. F., You, F., Hupp, J. T., et al. (2016) · Science Advances · doi:10.1126/sciadv.1600909 · Cited by 321
Sorbents for CO2 capture from flue gas—aspects from materials and theoretical chemistry
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Materials design by evolutionary optimization of functional groups in metal-organic frameworks
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Metadata
- Authors
- Potoff, J. J., & Siepmann, J. I.
- Venue
- AIChE Journal
- Publisher
- Wiley
- Published
- 2001-07
- Volume
- 47
- Issue
- 7
- Pages
- 1676-1682
- ISSN
- 0001-1541 (ISSN-L)
- 1547-5905
- OpenAlex
- W2156454985
- Cited by
- 2,073
- References
- 1
- FWCI
- 6.78
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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