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Viscosity and Diffusion Constants Calculation of n-Alkanes by Molecular Dynamics Simulations
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  • Viscosity and Diffusion Constants Calculation of n-Alkanes by Molecular Dynamics Simulations
  • Viscosity and Diffusion Constants Calculation of n-Alkanes by Molecular Dynamics Simulations
저자명
Lee. Song-Hi,Chang. Tai-Hyun
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2003년|24권 11호|pp.1590-1598 (9 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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 $<{R_{ee}}^2>/6<{R_g}^2>>1$, 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 ${eta}$ 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.