Goel, Teena ; Patra, Chandra Nath ; Mukherjee, Tulsi ; Chakravarty, Charusita (2008) Excess entropy scaling of transport properties of Lennard-Jones chains Journal of Chemical Physics, 129 (16). 164904_1-164904_9. ISSN 0021-9606
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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v129/i16/p164...
Related URL: http://dx.doi.org/10.1063/1.2995990
Abstract
Excess-entropy scaling relationships for diffusivity and viscosity of Lennard-Jones chain fluids are tested using molecular dynamics simulations for chain sizes that are sufficiently small that chain entanglement effects are insignificant. The thermodynamic excess entropy Se is estimated using self-associating fluid theory (SAFT). A structural measure of the entropy S2 is also computed from the monomer-monomer pair correlation function, gm(r). The thermodynamic and structural estimators for the excess entropy are shown to be very strongly correlated. The dimensionless center-of-mass diffusivities, Dcm, obtained by dividing the diffusivities by suitable macroscopic reduction parameters, are shown to conform to the excess entropy scaling relationship, Dcm = Anexp(anSe), where the scaling parameters depend on the chain length n. The exponential parameter α n varies as -(1/n) while An varies approximately as n-0.5. The scaled viscosities obey a similar relationship with scaling parameters Bn and βn where βn varies as 1/n and Bn shows an approximate n0.6 dependence. In accordance with the Stokes-Einstein law, for a given chain length, α n = -βn within statistical error. The excess entropy scaling parameters associated with the transport properties therefore display a simple dependence on chain length.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Institute of Physics. |
ID Code: | 6067 |
Deposited On: | 19 Oct 2010 10:11 |
Last Modified: | 01 Feb 2011 08:57 |
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