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.
Keywords
Monatomic ionDecaneChemistryAlkaneButaneMolecular dynamicsRelaxation (psychology)ThermodynamicsChain (unit)Chemical physicsStatistical physicsPhysical chemistryComputational chemistryHydrocarbonOrganic chemistryPhysicsCatalysis
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Publication Info
- Year
- 1978
- Type
- article
- Volume
- 66
- Pages
- 95-95
- Citations
- 706
- Access
- Closed
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Cite This
Jean-Paul Ryckaert,
Andr� Bellemans
(1978).
Molecular dynamics of liquid alkanes.
Faraday Discussions of the Chemical Society
, 66
, 95-95.
https://doi.org/10.1039/dc9786600095
Identifiers
- DOI
- 10.1039/dc9786600095