A Study on Thermal Resistance over a Solid-Liquid Interface by the Molecular Dynamics Metho.pdf

Thermal Science Engineering Vol.7 No 1 (1999) - 63 - A Study on Thermal Resistance over a Solid-Liquid Interface by the Molecular Dynamics Method * Shigeo MARUYAMA ? and Tatsuto KIMURA ? Abstract Through molecular dynamics simulations, it was demonstrated that a thermal resistance cannot be neglected over a solid-liquid interface when a system size is very small, i.e. the relative importance of thermal resistance of heat conduction is small. A quasi-steady non-equilibrium heat-transfer simulation was performed with the molecular dynamics method. A vapor region was sandwiched between liquid layers, which were in contact with two solid walls. While independently controlling temperatures at ends of walls by the phantom method, the energy flux through the system was accurately calculated. The measured temperature distribution normal to interfaces showed a distinctive jump near the solid-liquid interface, which could be regarded as the thermal resistance over the interface. The thermal resistance was measured for various interaction potential parameters between solid and liquid molecules so that a wide range of wettability could be covered. The thermal resistance was equivalent to 5~20 nm thickness of liquid heat conduction layer, and was strongly dependent on the wettability. Key Words: Molecular Dynamics Method, Liquid-Solid Interface, Thermal Resistance, Lennard-Jones Nomenclature e i = energy of a molecule i k = spring constant kB = Boltzmann constant LR = thermal resistance thickness M = mass flux m = mass N = number of molecules q = heat flux RT = thermal resistance r = distance of two molecules T = temperature TJUMP = temperature jump V = volume vz i = z-directional velocity of molecule i vz = average of z-directional velocity z = coordinate normal to the interface α = damping factor ?t = time step ε = energy parameter of Lennard-Jones potential λ = heat conductivity φ = potential function θ = contact angle σ = length parameter of Lennard-Jones potential σF = sta