Nonequilibrium molecular dynamics methods for computing the thermal conductivity: Application to amorphous polymers
- 25 May 2007
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review E
- Vol. 75 (5), 057701
- https://doi.org/10.1103/physreve.75.057701
Abstract
We develop two nonequilibrium simulation methods which are suitable for calculation of thermal conductivity with good accuracy. These methods are based on simple algorithms, and it will be very easy to extend their range of application. In particular, there are no restrictions (from, e.g., the force field) to apply them to a variety of systems. Here, they are applied to the calculation of the thermal conductivity of amorphous polyamide-6,6 systems. We treat two models of the polymer with different degrees of freedoms constrained. The results suggest that the methods are quite efficient, and that thermal conductivity strongly depends on the number of degrees of freedom in the model.Keywords
This publication has 11 references indexed in Scilit:
- Comment on “A nonequilibrium molecular-dynamics method for thermal conductivities based on thermal noise” [J. Chem. Phys. 122, 081103 (2005)]The Journal of Chemical Physics, 2005
- Thermal Conductivities of Molecular Liquids by Reverse Nonequilibrium Molecular DynamicsThe Journal of Physical Chemistry B, 2005
- A nonequilibrium molecular dynamics method for thermal conductivities based on thermal noiseThe Journal of Chemical Physics, 2005
- Atomistic Simulation of the Water Influence on the Local Structure of Polyamide 6,6Macromolecules, 2004
- The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamicsThe Journal of Chemical Physics, 2002
- An alternative approach to dissipative particle dynamicsEurophysics Letters, 1999
- A simple nonequilibrium molecular dynamics method for calculating the thermal conductivityThe Journal of Chemical Physics, 1997
- YASP: A molecular simulation packageComputer Physics Communications, 1993
- Multi-colour algorithms in molecular simulation: vectorisation and parallelisation of internal forces and constraintsComputer Physics Communications, 1991
- A unified formulation of the constant temperature molecular dynamics methodsThe Journal of Chemical Physics, 1984