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Molecular dynamics of linear and branched alkanes
Abstract
We have extended a recently introduced united atom model of n-alkanes to investigate the liquid-state dynamics of squalane, a molecule with six, symmetrically placed, methyl side groups. We compare our results with experimental measurements of diffusion in the same system and with experimental and simulation results on n-decane and n-tetracosane. The model reproduces the significantly different temperature dependence of diffusion in squalane and n-alkanes of similar mass. The results of a detailed comparative study of the intrachain local dynamics in the different molecules makes apparent its correlation with global single-chain relaxation processes. For linear alkanes, we also make a comparison between united atom and asymmetric united atom models.
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Cited by
Cui, S. T., Cummings, P. T., & Cochran, H. D. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1359736 · Cited by 151
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
Self-citationRamos, J., Vega, J. F., & Martínez-Salazar, J. (2015) · Macromolecules · doi:10.1021/acs.macromol.5b00823 · Cited by 107
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
Self-citationMultiscale modeling of binary polymer mixtures: Scale bridging in the athermal and thermal regime
McCarty, J., & Guenza, M. G. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3483236 · Cited by 14
Metadata
- Authors
- Mondello, M., & Grest, G. S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1995-10-22
- Volume
- 103
- Issue
- 16
- Pages
- 7156-7165
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2001794037
- Cited by
- 176
- References
- 0
- FWCI
- 7.40
- Type
- journal article
- Language
- en
- Open access
- closed
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- Mondello, M., & Grest, G. S. (1995). Molecular dynamics of linear and branched alkanes. The Journal of Chemical Physics. https://doi.org/10.1063/1.470344
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