Related papers: An atomistic model for the thermal resistance of a…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. The discussed interface potential drop is a…
Although ubiquitous in nature and industrial processes, transport processes at the interface during evaporation and condensation are still poorly understood. Experiments have shown temperature discontinuities at the interface during…
Interfacial thermal resistance arises challenges for the thermal management as the modern semiconductors are miniatured to nanoscale. Previous studies found that graded mass distribution in interface can maximumly enhance the interfacial…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
Understanding thermodynamics in liquids at the atomic level is challenging because of strong atomic interactions and lack of symmetry. Recent prior theoretical works have focused on describing heat capacity of liquids in terms of…
Thermo-osmotic slip -- the flow induced by a thermal gradient along a surface -- is a well-known phenomenon, but curiously there is a lack of robust molecular-simulation techniques to predict its magnitude. Here, we compare three different…
The application of low-dimensional materials for heat dissipation requires a comprehensive understanding of the thermal transport at the cross interface, which widely exists in various composite materials and electronic devices. In this…
This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…
Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From the microscopic perspective, interfacial phonon…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
In this paper we calculate the interfacial resistances to heat and mass transfer through a liquid-vapor interface in a binary mixture. We use two methods, the direct calculation from the actual non-equilibrium solution and integral…
Several model fluids in contact with planar, spherical, and cylindrical walls are investigated for small number densities within density functional theory. The dependence of the solid-fluid interfacial tension on the curvature of spherical…
Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the…
We present generalized Green-Kubo expressions for thermal transport coefficients $\mu$ in non-conservative fluid-type systems, of the generic form, $\mu$ $= \mu_\infty$ $+\int^\infty_0 dt V^{-1} \av{I_\epsilon \exp(t {\cal L}) I}_0$ where…
We re-derive the expression for the heat current for a classical system subject to periodic boundary conditions and show that it can be written as a sum of two terms. The first term is a time derivative of the first moment of the system…
The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…
We develop an effective medium model of thermal conductivity that accounts for both percolation and interface scattering. This model accurately explains the measured increase and decrease of thermal conductivity with loading in composites…
What is the interface temperature during phase transition (for instance, from liquid to vapor)? This question remains fundamentally unresolved. In the modeling of heat transfer problems with no phase change, the temperature and heat flux…
Within the framework of continuum mechanics, the full description Of joint motion of elastic bodies and compressible viscous fluids with taking into account thermal effects is given by the system consisting of the mass, momentum, and energy…
Within the theory of interacting continua, we develop a model for a heat conducting mixture of two interacting fluids described in terms of the densities and the velocities for each fluid and the temperature field for the mixture as a…