Generalization of the homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity to multibody potentials.
This work provides a generalization of Evans' homogeneous nonequilibrium method for estimating thermal conductivity to molecular systems that are described by general multibody potentials. A perturbed form of the usual Nose-Hoover equations of motion is formally constructed and is shown to satisfy the requirements of Evans' original method. These include adiabatic incompressibility of phase space, equivalence of the dissipative and heat fluxes, and momentum preservation.
Mandadapu
Kranthi K
KK
Department of Mechanical Engineering, University of California, Berkeley, California 94720-1740, USA.
Jones
Reese E
RE
Papadopoulos
Panayiotis
P
D003198:Computer Simulation; D004735:Energy Transfer; D008962:Models, Theoretical; D017711:Nonlinear Dynamics; D013814:Thermal Conductivity; D013816:Thermodynamics