DOI: 10.1063/1.470344. Molecular dynamics of linear and branched alkanes

Molecular dynamics of linear and branched alkanes

10.1063/1.470344

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Mondello, M., & Grest, G. S. (1995). Molecular dynamics of linear and branched alkanes. The Journal of Chemical Physics, 103(16), 7156â7165.

Authors 2

Maurizio Mondello (first)
Gary S. Grest (additional)

References 36 Referenced 166

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:27 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 7:16 a.m.)
Indexed	2 days, 7 hours ago (Aug. 31, 2025, 7:27 p.m.)
Issued	29 years, 10 months ago (Oct. 22, 1995)
Published	29 years, 10 months ago (Oct. 22, 1995)
Published Print	29 years, 10 months ago (Oct. 22, 1995)

Funders 0

None

BibTeX

@article{Mondello_1995, title={Molecular dynamics of linear and branched alkanes}, volume={103}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.470344}, DOI={10.1063/1.470344}, number={16}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mondello, Maurizio and Grest, Gary S.}, year={1995}, month=oct, pages={7156–7165} }

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