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On the simulation of vapor–liquid equilibria for alkanes
Abstract
A Monte Carlo simulation study has been conducted to assess the ability of recently proposed force fields to predict orthobaric densities, second virial coefficients, and P-V-T data for short and long alkanes. A new, modified force field is proposed that provides good agreement with experimental phase equilibrium and second virial coefficient data over wide ranges of temperature and chain length.
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Citations
Cited by
Jobic, H., & Theodorou, D. N. (2007) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2006.12.034 · Cited by 295
Dynamics of n-alkanes: Comparison to Rouse model
Mondello, M., Grest, G. S., Webb, E. B., & Peczak, P. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476619 · Cited by 118
Coarse-Grained Modeling of Polyethylene Melts: Effect on Dynamics
Peters, B. L., Salerno, K. M., Agrawal, A., Perahia, D., & Grest, G. S. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00241 · Cited by 58
Metadata
- Authors
- Nath, S. K., Escobedo, F. A., & de Pablo, J. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1998-06-15
- Volume
- 108
- Issue
- 23
- Pages
- 9905-9911
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2016377466
- Cited by
- 466
- References
- 0
- FWCI
- 19.54
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: On the simulation of vapor–liquid equilibria for alkanes. https://app.cochat.ai/papers/10.1063/1.476429
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- Nath, S. K., Escobedo, F. A., & de Pablo, J. J. (1998). On the simulation of vapor–liquid equilibria for alkanes. The Journal of Chemical Physics. https://doi.org/10.1063/1.476429
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
