A uniform source-and-sink scheme for calculating thermal conductivity by nonequilibrium molecular dynamics.
نویسندگان
چکیده
A uniform source-and-sink (USS) scheme, which combines features of the reverse [F. Müller-Plathe, J. Chem. Phys. 106, 6082 (1997)] and improved relaxation [B. Y. Cao, J. Chem. Phys. 129, 074106 (2008)] methods, is developed to calculate the thermal conductivity by nonequilibrium molecular dynamics (NEMD). The uniform internal heat source and sink are realized by exchanging the velocity vectors of individual atoms in the right half and left half systems, and produce a periodically quadratic temperature profile throughout the system. The thermal conductivity can be easily extracted from the mean temperatures of the right and left half systems rather than by fitting the temperature profiles. In particular, this scheme greatly increases the relaxation of the exited localized phonon modes which often worsen the calculation accuracy and efficiency in most other NEMD methods. The calculation of the thermal conductivities of solid argon shows that the simple USS scheme gives accurate results with fast convergence.
منابع مشابه
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A uniform source-and-sink scheme was developed by Cao and Li [J. Chem. Phys. 133 (2010), 024106] to calculate the thermal conductivity of solid argon. Now, we aim to apply this scheme to the calculation of the self-diffusion coefficient. We divide the particles into equal halves, and label them with A or B. By exchanging the labels of individual atoms from the right and left half systems, we ca...
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 133 2 شماره
صفحات -
تاریخ انتشار 2010