RESUMEN
Thermal transport through liquid-solid interfaces plays an important role in many chemical and biological processes, and better understanding of liquid-solid energy transfer is expected to enable improving the efficiency of thermally driven applications. We determine the spectral distribution of thermal current at liquid-solid interfaces from nonequilibrium molecular dynamics, delivering a detailed picture of the contributions of different vibrational modes to liquid-solid energy transfer. Our results show that surface modes located at the Brillouin zone edge and polarized along the liquid-solid surface normal play a crucial role in liquid-solid energy transfer. Strong liquid-solid adhesion allows also for the coupling of in-plane polarized modes in the solid with the liquid, enhancing the heat-transfer rate and enabling efficient energy transfer up to the cutoff frequency of the solid. Our results provide fundamental understanding of the energy-transfer mechanisms in liquid-solid systems and enable detailed investigations of energy transfer between, e.g., water and organic molecules.
RESUMEN
Modeling of thermal transport in practical nanostructures requires making tradeoffs between the size of the system and the completeness of the model. We study quantum heat transfer in a self-consistent thermal bath setup consisting of two lead regions connected by a center region. Atoms both in the leads and in the center region are coupled to quantum Langevin heat baths that mimic the damping and dephasing of phonon waves by anharmonic scattering. This approach treats the leads and the center region on the same footing and thereby allows for a simple and physically transparent thermalization of the system, enabling also perfect acoustic matching between the leads and the center region. Increasing the strength of the coupling reduces the mean-free path of phonons and gradually shifts phonon transport from ballistic regime to diffusive regime. In the center region, the bath temperatures are determined self-consistently from the requirement of zero net energy exchange between the local heat bath and each atom. By solving the stochastic equations of motion in frequency space and averaging over noise using the general fluctuation-dissipation relation derived by Dhar and Roy [J. Stat. Phys. 125, 801 (2006)], we derive the formula for thermal current, which contains the Caroli formula for phonon transmission function and reduces to the Landauer-Büttiker formula in the limit of vanishing coupling to local heat baths. We prove that the bath temperatures measure local kinetic energy and can, therefore, be interpreted as true atomic temperatures. In a setup where phonon reflections are eliminated, the Boltzmann transport equation under gray approximation with full phonon dispersion is shown to be equivalent to the self-consistent heat bath model. We also study thermal transport through two-dimensional constrictions in square lattice and graphene and discuss the differences between the exact solution and linear approximations.
RESUMEN
We perform classical nonequilibrium molecular dynamics simulations to calculate heat flow through a microscopic junction connecting two larger reservoirs. In contrast to earlier papers, we also include the reservoirs in the simulated region to study the effect of the bulk-nanostructure interfaces and the bulk conductance. The scalar Fermi-Pasta-Ulam (FPU) model is used to describe the effects of anharmonic interactions in a simple manner. The temperature profile close to the junction in the low-temperature limit is shown to exhibit strong directional features that fade out when temperature increases. Simulating both the FPU chain and the two bulk regions is also shown to eliminate the nonmonotonous temperature variations found for simpler geometries and models. We show that, with sufficiently large reservoirs, the temperature profile in the chain does not depend on the details of thermalization used at the boundaries.
