相关论文: First-Principles Approach to Heat and Mass Transfe…
Motivated by a problem in heterogeneous catalysis, we study a model for irreversible first-order reactions in which gas transport occurs only by diffusion, and reaction occurs only at a small number of well-localized sites. The main problem…
We investigate molecular evolution from a molecular cloud core to a first hydrostatic core in three spatial dimensions. We perform a radiation hydrodynamic simulation in order to trace fluid parcels, in which molecular evolution is…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
There is a growing interest in the study of plasma-liquid interactions with application to biomedicine, chemical disinfection, agriculture, and other fields. This work models the momentum, heat, and neutral species mass transfer between gas…
Dissociation of CO$_2$ on copper surfaces, a model system for understanding the elementary steps in catalytic conversion of CO$_2$ to methanol has been extensively studied in the past. It is thought to be reasonably well-understood from…
The mechanical response, serviceability, and load bearing capacity of materials and structural components can be adversely affected due to external stimuli, which include exposure to a corrosive chemical species, high temperatures,…
A coagulation-decoagulation model is introduced on a chain of length L with open boundary. The model consists of one species of particles which diffuse, coagulate and decoagulate preferentially in the leftward direction. They are also…
Radiation flow through an inhomogeneous medium is critical in a wide range of physics and astronomy applications from transport across cloud layers on the earth to the propagation of supernova blast-waves producing UV and X-ray emission in…
In small-scale, low-density or high-speed flows, the mean free path of the gas and its molecular interaction with a solid interface are key properties for the analysis of heat transfer mechanisms occurring in many flow processes ranging…
The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of…
Lying-standing transitions in the first molecular monolayer at organic-inorganic interfaces strongly influence interface dipoles, energy-level alignment, and growth modes, yet their collective kinetics remain difficult to predict. Here, we…
The critical dimension necessary for a flame to propagate in suspensions of fuel particles in oxidizer is studied analytically and numerically. Two types of models are considered: First, a continuum model, wherein the individual particulate…
We formulate a model for the mass exchange between oil at and below the sea surface. This is a particularly important aspect of modeling oil spills. Surface and subsurface oil have different chemical and transport characteristics and…
Fluid, heat and species transport and oxygen reduction in the cathode of a PEM fuel cell are simulated using multi relaxation lattice Boltzmann method. Heat generation due to oxygen reduction and its effects on transport and reaction are…
Melting of MgO was studied using a multicanonical ensemble method combined with a first-principles calculation. This approach has been successively performed by using a rather simple functional form for a model inter-atomic potential that…
The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus…
The focus of this paper is to systematically study the influence of solid obstacle surface roughness in porous media on the microscale flow physics and report its effect on macroscale drag and Nusselt number. The Reynolds averaged flow…
Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…
The coking process is composed of two main stages: drying process and pyrolysis of coal. A heat and mass transfer model was developed to simulate the drying process of coal. The mechanisms of heat and mass transfer described in the model…
The topic of flow across an infinitely wide parabolic vertical sheet with accelerating reactions of chemicals and heating is addressed in this article. The Laplace transform method is used to rectify the dimensioned equations that govern of…