Viscosity and diffusion constants calculation of n-alkanes by molecular dynamics simulations
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- Title
- Viscosity and diffusion constants calculation of n-alkanes by molecular dynamics simulations
- Authors
- Lee, SH; Chang, TY
- Date Issued
- 2003-11-20
- Publisher
- KOREAN CHEMICAL SOC
- Abstract
- In this paper we have presented the results for viscosity and self-diffusion constants of model systems for four liquid n-alkanes (C-12, C-20, C-32, and C-44) in a canonical ensemble at several temperatures using molecular dynamics (MD) simulations. The small chains of these n-alkanes are clearly /6 >(1), which leads to the conclusion that the liquid n-alkanes over the whole temperatures considered are far away from the Rouse regime. Calculated viscosity eta and self-diffusion constants D are comparable with experimental results and the temperature dependence of both 17 and D is suitably described by the Arrhenius plot. The behavior of both activation energies, E-eta and E-D, with increasing chain length indicates that the activation energies approach asymptotic values-as n increases to the higher value, which is experimentally observed. Two calculated monomeric friction constants zeta and zeta(D) give a correct qualitative trend: decrease with increasing temperature and increase with increasing chain length n. Comparison of the time auto-correlation functions of the end-to-end vector calculated from the Rouse model for n-dodecane (C-12) at 273 K and for n-tetratetracontane (C-44) at 473 K with those extracted directly from our MD simulations confirms that the short chain n-alkanes considered in this study are far away from the Rouse regime.
- Keywords
- MD simulation; viscosity; diffusion; n-alkanes; SELF-DIFFUSION; LINEAR POLYETHYLENE; MELT RHEOLOGY; LIQUIDS; DECANE; TEMPERATURE; POLYMER; MODEL; PRESSURE; VOLUME
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/18200
- DOI
- 10.5012/bkcs.2003.24.11.1590
- ISSN
- 0253-2964
- Article Type
- Article
- Citation
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY, vol. 24, no. 11, page. 1590 - 1598, 2003-11-20
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