相关论文: First-Principles Approach to Heat and Mass Transfe…

Collisions between hot hydrogen atoms and CO$_2$ play a central role in energy transfer and atmospheric escape in CO$_2$-rich planetary atmospheres. We present quantum mechanical $j_z$-conserving coupled-states calculations of…

We present a predictive and general approach to investigate near-field energy transfer processes between localized defects in semiconductors, which couples first principle electronic structure calculations and a nonrelativistic quantum…

We study the Radiative Transfer equations coupled with the time dependent temperature equation of a fluid: existence, uniqueness, a maximum principle are established. A short numerical section illustrates the pros and cons of the method.

Predictive flame spread models based on temperature dependent pyrolysis rates require numerous material properties as input parameters. These parameters are typically derived by optimisation and inverse modelling using data from bench scale…

Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin…

Photocatalytic reactions often exhibit fast kinetics and high product selectivity, qualities which are desirable but difficult to achieve simultaneously in thermally driven processes. However, photo-driven mechanisms are poorly understood…

Heat radiation and near-field radiative heat transfer can be strongly manipulated by adjusting geometrical shapes, optical properties, or the relative positions of the objects involved. Typically these objects are considered as embedded in…

A new upscaling procedure that provides 1D representations of 2D mixing-limited reactive transport systems is developed and applied. A key complication with upscaled models in this setting is that the procedure must differentiate between…

The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…

Quantum thermodynamics is a research field that aims at fleshing out the ultimate limits of thermodynamic processes in the deep quantum regime. A complete picture of quantum thermodynamics allows for catalysts, i.e., systems facilitating…

Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites.…

We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…

A new theoretical approach to 1:1 electrolytes at low temperature is developed, RPM and SAPM are studied with this approach, and their critical points of first order phase transition are calculated. The result is in very good agreement with…

A microscopic description is given for the behavior of the fluid system in an immediate vicinity of its critical point, where theoretical and experimental researches are difficult to carry out. For the temperatures $T<T_c$, the regions of…

This paper is divided into three parts. The first part focuses on periodic layer heat potentials, demonstrating their smooth dependence on regular perturbations of the support of integration. In the second part, we present an application of…

First- and second-order temperature driven transitions are studied, in a lattice gas driven by an oscillatory field. The short time dynamics study provides upper and lower bounds for the first-order transition points obtained using standard…

Most studies on nano- and micro- sized aluminum particle ignition have been focused on the processes occuring inside particles. In the current paper, thermal ignition of an aluminum particle in the air is simulated with different heat…

Radiative heat transfer is of great interest from a fundamental point of view and for energy harvesting applications. This is a material dependent phenomenon where confined plasmonic excitations, hyperbolicity and other properties can be…

The first part of this chapter gives an introduction to heat transfer and cooling techniques at low temperature. We review the fundamental laws of heat transfer (conduction, convection and radiation) and give useful data specific to…

Heat conduction in one-dimensional (1D) systems is studied based on an analytical S-matrix method, which is developed in the mesoscopic electronic transport theory and molecular dynamic (MD) simulations. It is found that heat conduction in…