Nanoscale Quantum Thermal Conductance at Water Interface: Green’s Function Approach Based on One-Dimensional Phonon Model

Abstract

We have derived the fundamental formula of phonon transport in water for the evaluation of quantum thermal conductance by using a one-dimensional phonon model based on the nonequilibrium Green’s function method. In our model, phonons are excited as quantum waves from the left or right reservoir and propagate from left to right of H 2 O layer or vice versa. We have assumed these reservoirs as being of periodic structures, whereas we can also model the H 2 O sandwiched between these reservoirs as having aperiodic structures of liquid containing N water molecules. We have extracted the dispersion curves from the experimental absorption spectra of the OH stretching and intermolecular modes of water molecules, and calculated phonon transmission function and quantum thermal conductance. In addition, we have simplified the formulation of the transmission function by employing a case of one water molecule (N=1). From this calculation, we have obtained the characteristic that the transmission probability is almost unity at the frequency bands of acoustic and optical modes, and the transmission probability vanishes by the phonon attenuation reflecting the quantum tunnel effect outside the bands of these two modes. The classical limit of the thermal conductance calculated by our formula agreed with the literature value (order of 10 − 10 W/K) in high temperature regime (>300 K). The present approach is powerful enough to be applicable to molecular systems containing proteins as well, and to evaluate their thermal conductive characteristics.

Temperature relaxation in binary hard-sphere mixture system: Molecular dynamics and kinetic theory study

“…We have focused on the collisional relaxation process by hard spheres in uniformly mixed binary systems, but inhomogeneous, The Journal of Chemical Physics ARTICLE scitation.org/journal/jcp microscopic thermal conduction phenomena, such as those at the interfaces between macromolecules and liquid water, [52][53][54][55] have not been considered. Since the computational methodologies that elucidate such thermal conduction processes are also important, we are aiming to establish a theoretical framework to comprehensively understand these interfacial relaxation processes in biological systems by incorporating them with the approaches proposed in this study for the future.…”

Thermal conductivity and conductance of protein in aqueous solution: Effects of geometrical shape

“…As a whole, we have very limited information about the thermal conduction and temperature relaxation associated with solvated biomolecules 20–23 . Hence the use of molecular simulations may be promising to elucidate the microscopic mechanisms of thermal conduction at intracellular level.…”

“…As a whole, we have very limited information about the thermal conduction and temperature relaxation associated with solvated biomolecules. 20 , 21 , 22 , 23 Hence the use of molecular simulations may be promising to elucidate the microscopic mechanisms of thermal conduction at intracellular level. Substantial investigations have been carried out experimentally and computationally for both lipid membranes 24 , 25 , 26 , 27 , 28 , 29 and proteins.…”