Molecular simulation study of the glass transition for a flexible model of linear alkanes
| Autor: | Luis F. Rull, Mariana Martin-Betancourt, José M. Romero-Enrique |
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| Rok vydání: | 2009 |
| Předmět: |
Alkane
chemistry.chemical_classification Chemistry General Chemical Engineering Shear viscosity Thermodynamics Molecular simulation General Chemistry Condensed Matter Physics Force field (chemistry) Condensed Matter::Soft Condensed Matter Molecular dynamics Computational chemistry Modeling and Simulation Intramolecular force General Materials Science Glass transition Information Systems |
| Zdroj: | Molecular Simulation. 35:1043-1050 |
| ISSN: | 1029-0435 0892-7022 |
| DOI: | 10.1080/08927020902902767 |
| Popis: | We present a molecular dynamics study in the isothermal–isobaric ensemble of a flexible model of linear n-alkanes for close to the glass transition. Our model is a modification of a realistic force field in which we have turned off the bond bending and the torsional intramolecular potentials to get the chain flexible. The glass transition is characterised by the change of slope of specific volume, as well as the vanishing of the self-diffusion coefficient and the divergence of the shear viscosity. Additionally we characterise the chain rearrangement dynamics above and close to the glass transition. Our results are in qualitative agreement with those previously obtained with more realistic models, so we conclude that the flexibility of the alkane chain does not play a dominant role in the glass transition. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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