Thermal Conductivity of Solid Argon Nano-Films from Molecular Dynamics Simulations

Abstract:

Thermal conductivity of L-J potential solid argon nano-films is calculated by equilibrium molecular dynamics (EMD) and nonequilibrium molecular dynamics (NEMD) simulations in the temperature range from 30K to 80K. A LAMMPS computer program has been modified based on classical molecular dynamics. It can be directly used to calculate the thermal conductivity of nano-films in the direction perpendicular to the film plane. Thermal conductivity calculated from this program is compared with experimental data. It is found that this computer program is competent to calculate the thermal conductivity of solid nano-films. It is also found that thermal conductivity is dependent on the simulation temperature and film thickness.

• Periodical: Advanced Materials Research (Volume 221)
• Pages: 598-603
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.221.598
• Online since: March 2011
• Authors: Lian Xiang Ma, Yuan Zheng Tang, Yan He
• Keywords: Molecular Dynamic (MD), Nano-Film, Thermal Conductivity (TC)

References

[1] C.L. Tien, G. Chen: ASME Journal of Heat Transfer, Vol. 116 (1994), p.799.

[2] X.L. Feng, Z.X. Li and Z.Y. Guo: Journal of Engineering Thermophysics, Vol. 22 (2001), p.195.

[3] H. Kaburaki, J. Li and S. Yip: Materials Research Society Symposium Proceedings, Vol. 538 (1998) p.503.

[4] K.V. Tretiakov, S. Scandolo: Journal of Chemical Physics, Vol. 120 (2004) p.3765.

[5] J.R. Lukes, X.G. Liang and C.L. Tien: Journal of Heat Transfer, Vol. 122 (2000) p.536.

[6] Y.F. Chen, J.R. Lukes, D.Y. Li, J.K. Yang and Y.H. Wu: Journal of Chemical Physics, Vol, 120 (2004) p.3841.

[7] D. Frenkel, B. Smit: Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, USA 2002).

[8] R. Kubo, M. Toda and N. Hashitsume: Statistical physics Vol. 2. (Springer, Germany 1985).

[9] D.J. Evas, G. Morris: Statistical mechanics of nonequilibrium liquids (Cambridge University Press, UK 2008).

[10] D.C. Rapaport: The Art of Molecular Dynamics Simulation (Cambridge University Press, UK 2004).

[11] F. Müller-Plathe: The Journal of Chemical Physics, Vol. 106 (1997), p.6082.

[12] F. Müller-Plathe, D. Reith: Computational and Theoretical Polymer Science, Vol. 9 (1999), p.203.

[13] J.K. Yang, Y.F. Chen and J.P. Yan: Journal of Southeast University (Natural Science Edition), Vol. 33 (2003) p.303.

[14] Information on http: /lammps. sandia. gov.

[15] P.H. Hünenberger: Advanced Polymer Science, Vol. 173 (2005) p.105.

[16] D.K. Christen, G. L. Pollack: Physical Review B, Vol. 12 (1975) p.3380.

[17] Q.X. Liu, P.X. Jiang and H. Xiang, In: Conference papers of Chinese Society of Heat and Mass Transfer, edited by Chinese Society of Engineering Thermophysics (2005).