Temperature and heat flux dependence of thermal resistance of water/metal nanoparticle interfaces at sub-boiling temperatures

Abstract Molecular dynamics simulations of heat transport through nanoscale metallic systems in contact with water are performed to investigate the effects of temperature and heat flux on thermal resistance across the interface. Non-equilibrium MD simulations are performed using 4 different metals: gold, silver, copper, and aluminum. The simulation space is composed of a 5-nm wide nanochannel of water between two parallel metallic walls, with one wall serving as a heat source and the second serving as a heat sink. 60 simulations are performed at heat source temperatures spanning from 300 K to 650 K at intervals of 25 K, and fixed heat sink temperatures of 250 K. Steady-state wall and fluid temperatures at the interfaces and the imposed energy required maintaining each wall temperature are recorded to measure system heat flux. The interfacial thermal resistance is calculated for each wall temperature and metal combination, and the wall temperatures, heat fluxes, and resistance data is presented for all cases where the interfacial water temperature is below 373 K. Using two-dimensional least squares regression, linear fit coefficients for the calculation of interfacial thermal resistance as a function of wall temperature and heat flux are compiled. These fitting coefficients may be used to implement temperature and heat flux-dependent interfacial resistances for each metal for a variety of thermal applications.

[1]  H. Meirovitch,et al.  Integrating the equations of motion. , 1983 .

[2]  P. Kiss,et al.  Sources of the deficiencies in the popular SPC/E and TIP3P models of water. , 2011, The Journal of chemical physics.

[3]  D. C. Rapaport,et al.  The Art of Molecular Dynamics Simulation , 1997 .

[4]  Z. Peradzýnski,et al.  Molecular dynamics computer simulation of water flows in nanochannels , 2009 .

[5]  Peter Nordlander,et al.  Solar vapor generation enabled by nanoparticles. , 2013, ACS nano.

[6]  Rahman,et al.  Molecular-dynamics study of atomic motions in water. , 1985, Physical review. B, Condensed matter.

[7]  R. Pohl,et al.  Thermal boundary resistance , 1989 .

[8]  Gang Chen,et al.  Heat conduction mechanisms in nanofluids and suspensions , 2012 .

[9]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[10]  Richard A. Vaia,et al.  Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials , 2008 .

[11]  M. Shibahara,et al.  A Molecular Dynamics Study on the Effects of Nanostructural Clearances on Thermal Resistance at a Liquid Water–Solid Interface , 2008 .

[12]  Albert Polman,et al.  Evolution of light-induced vapor generation at a liquid-immersed metallic nanoparticle. , 2013, Nano letters.

[13]  J. Ávalos,et al.  Non-equilibrium momentum exchange algorithm for molecular dynamics simulation of heat flow in multicomponent systems , 2003 .

[14]  J. Fish,et al.  Thermal conductivity of ordered molecular water. , 2007, The Journal of chemical physics.

[15]  J. Noga,et al.  Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods. , 2010, The Journal of chemical physics.

[16]  P. Cummings,et al.  Molecular simulations of stretching gold nanowires in solvents , 2007, Nanotechnology.

[17]  Ali Beskok,et al.  Boundary treatment effects on molecular dynamics simulations of interface thermal resistance , 2012, J. Comput. Phys..

[18]  Simon R. Phillpot,et al.  Effect of liquid layering at the liquid–solid interface on thermal transport , 2004 .

[19]  Jack L. Skinner,et al.  Flexible TIP4P model for molecular dynamics simulation of liquid water , 2003 .

[20]  Ying Sun,et al.  Effect of nanopatterns on Kapitza resistance at a water-gold interface during boiling: A molecular dynamics study , 2012 .

[21]  B. Cao,et al.  A uniform source-and-sink scheme for calculating thermal conductivity by nonequilibrium molecular dynamics. , 2010, The Journal of chemical physics.

[22]  L. Nilsson,et al.  Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K , 2001 .

[23]  M. Barisik,et al.  Temperature dependence of thermal resistance at the water/silicon interface , 2014 .

[24]  G. Plessen,et al.  Excitation of nanoscale vapor bubbles at the surface of gold nanoparticles in water. , 2006, The Journal of chemical physics.

[25]  Pawel Keblinski,et al.  Critical heat flux around strongly heated nanoparticles. , 2008, Physical review. E, Statistical, nonlinear, and soft matter physics.

[26]  F. Müller-Plathe.  A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity , 1997 .

[27]  Molecular-dynamics calculation of the thermal conductivity of vitreous silica , 1999, cond-mat/9903033.

[28]  S. Toxvaerd,et al.  Communication: Shifted forces in molecular dynamics. , 2010, The Journal of chemical physics.