Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity

S. Viscardy; J. Servantie; P. Gaspard

doi:10.1063/1.2724820

Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity

S. Viscardy^*
, J. Servantie
, P. Gaspard

^*Bu çalışma için yazışmadan sorumlu yazar

Université libre de Bruxelles

Araştırma sonucu: Dergiye katkı › Makale › bilirkişi

50 Atıf (Scopus)

Özet

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.

Orijinal dil	İngilizce
Makale numarası	184512
Dergi	Journal of Chemical Physics
Hacim	126
Basın numarası	18
DOI'lar	https://doi.org/10.1063/1.2724820
Yayın durumu	Yayınlandı - 2007
Harici olarak yayınlandı	Evet

Finansman

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).

Finansörler	Finansör numarası
Communauté française de Belgique	04/09-312
Fonds De La Recherche Scientifique - FNRS	2.4577.04

Belgeye Erişim

10.1063/1.2724820

Diğer Dosyalar ve Linkler

Link to publication in Scopus

Alıntı Yap

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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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AU - Viscardy, S.

AU - Servantie, J.

AU - Gaspard, P.

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85053403133

U2 - 10.1063/1.2724820

DO - 10.1063/1.2724820

M3 - Article

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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ER -

Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity

Özet

Finansman

Belgeye Erişim

Diğer Dosyalar ve Linkler

Parmak izi

Alıntı Yap