Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity.
J Chem Phys
; 126(18): 184512, 2007 May 14.
Article
in En
| MEDLINE
| ID: mdl-17508816
ABSTRACT
The authors propose a new method, the Helfand-moment method, to compute the shear viscosity by equilibrium molecular dynamics in periodic systems. In this method, the shear viscosity is written as an Einstein-type relation in terms of the variance of the so-called Helfand moment. This quantity is modified in order to satisfy systems with periodic boundary conditions usually considered in molecular dynamics. They calculate the shear viscosity in the Lennard-Jones fluid near the triple point thanks to this new technique. They show that the results of the Helfand-moment method are in excellent agreement with the results of the standard Green-Kubo method.
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Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
J Chem Phys
Year:
2007
Document type:
Article
Affiliation country:
Bélgica