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Molecular dynamics of liquid alkanes
Abstract
The method of molecular dynamics is applied to the simulation of liquid systems of n-alkanes. The model used is a semi-rigid one with fixed C—C bonds and C—C—C angles. In addition to the static and dynamic properties usually deduced for monatomic fluids from such computer experiments, the configurational properties and the internal relaxation behaviour of the alkane chain are also studied. The results of two different simulations of n-butane and of one simulation of n-decane are analysed. The usefulness and the limitations of such computer experiments are discussed briefly.
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Cited by
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Metadata
- Authors
- Ryckaert, J.-P., & Bellemans, A.
- Venue
- Faraday Discussions of the Chemical Society
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 1978
- Volume
- 66
- Pages
- 95
- ISSN
- 0301-7249 (ISSN-L)
- OpenAlex
- W2127618662
- Cited by
- 710
- References
- 0
- FWCI
- 4.63
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Molecular dynamics of liquid alkanes. https://app.cochat.ai/papers/10.1039/dc9786600095
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- Ryckaert, J.-P., & Bellemans, A. (1978). Molecular dynamics of liquid alkanes. Faraday Discussions of the Chemical Society. https://doi.org/10.1039/dc9786600095
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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.
