Feng, Huajie and Gao, Wei and Nie, Jingjing and Wang, Jing and Chen, Xiaojuan and Chen, Liuping and Liu, Xin and Luedemann, Hans-Dietrich and Sun, Zhenfan (2013) MD simulation of self-diffusion and structure in some n-alkanes over a wide temperature range at high pressures. JOURNAL OF MOLECULAR MODELING, 19 (1). pp. 73-82. ISSN 1610-2940,
Full text not available from this repository. (Request a copy)Abstract
Self-diffusion and structural properties of n-alkanes have been studied by molecular dynamics simulation in the temperature range between the melting pressure curve and 600 K at pressures up to 300 MPa. The simulated results of lower n-alkanes are in good agreement with the existing experimental data, and support the reliability of results of the simulations of self-diffusion coefficients obtained at the extreme conditions. We predict the self-diffusion coefficients for methane, ethane, propane and n-butane at the similar reduced temperatures and pressures to draw a comparison between them. Then the correlation between self-diffusion and structural properties are further investigated by calculating the coordination numbers. Moreover, we define four distances and their corresponding relative deviations to characterize the flexibility of long-chain n-alkanes. The simulated results show that the self-diffusion of n-alkane molecules is mainly affected by the close packing, and the flexibility has a strong impact on the self-diffusion of longer n-alkane molecules.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DENSITY-DEPENDENCE; LIQUID METHANE; COEFFICIENTS; FLUID; TRANSPORT; VISCOSITY; Alkane; Diffusion coefficient; Flexibility; High pressure; Molecular dynamics simulation |
| Subjects: | 500 Science > 570 Life sciences |
| Divisions: | Biology, Preclinical Medicine > Institut für Biophysik und physikalische Biochemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 29 Apr 2020 11:21 |
| Last Modified: | 29 Apr 2020 11:21 |
| URI: | https://pred.uni-regensburg.de/id/eprint/17527 |
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