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.
| Original language | English |
|---|---|
| Article number | 184512 |
| Journal | Journal of Chemical Physics |
| Volume | 126 |
| Issue number | 18 |
| DOIs | |
| Publication status | Published - 2007 |
| Externally published | Yes |
Funding
The authors thank K. Meier for useful discussions. This research is financially supported by the “Communauté française de Belgique” (Contract “Actions de Recherche Concertées” No. 04/09-312) and the National Fund for Scientific Research (F. N. R. S. Belgium, Contract F. R. F. C. No. 2.4577.04).
| Funders | Funder number |
|---|---|
| Communauté française de Belgique | 04/09-312 |
| Fonds De La Recherche Scientifique - FNRS | 2.4577.04 |