Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal conductivity

Viscardy S., Servantie J., GASPARD P.

JOURNAL OF CHEMICAL PHYSICS, cilt.126, sa.18, 2007 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 126 Sayı: 18
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1063/1.2724821
  • Dergi Adı: JOURNAL OF CHEMICAL PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • İstanbul Teknik Üniversitesi Adresli: Hayır

Özet

The thermal conductivity is calculated with the Helfand-moment method in the Lennard-Jones fluid near the triple point. The Helfand moment of thermal conductivity is here derived for molecular dynamics with periodic boundary conditions. Thermal conductivity is given by a generalized Einstein relation with this Helfand moment. The authors compute thermal conductivity by this new method and compare it with their own values obtained by the standard Green-Kubo method. The agreement is excellent. (C) 2007 American Institute of Physics.