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

First-principles Markov Chain Monte Carlo sampling is used to investigate uncertainty quantification and uncertainty propagation in parameters describing hydrogen kinetics. Specifically, we sample the posterior distribution of thirty-one…

Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate…

Understanding heat transfer in composite materials is essential for optimizing their performance in critical applications across industries such as aerospace, automotive, renewable energy, and construction. This review offers a…

The field of single atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations…

Although significant insights have been obtained into chemical and physical properties that govern to the performance of catalysts in traditional thermal processes, the work on electro-, photo-, or plasma-catalytic approaches has been…

A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…

Flow and heat transfer in a compressor rotating disc cavity with axial throughflow is investigated using wall-modelled large-eddy simulations (WMLES). These are compared to measurements from recently published experiments and used to…

A general scheme has been proposed to study the critical behaviour of integrable interaction-round-a-face models with fixed boundary conditions. It has been shown that the boundary crossing symmetry plays an important role in determining…

We are investigating the effective heat transfer in complex systems involving porous media and surrounding fluid layers in the context of mathematical homogenization. We differentiate between two fundamentally different cases: Case (a),…

Conventional heat carrier liquids have demonstrated remarkable enhancement in heat and mass transfer when nanoparticles were suspended in them. These liquid-nanoparticle suspensions are now known as Nanofluids. However the relationship…

Large-scale first principles molecular dynamics are crucial for simulating complex processes in chemical, biomedical, and materials sciences. However, the unfavorable time complexity with respect to system sizes leads to prohibitive…

Consistent perturbation theory for thermodynamical quantities in type II superconductors in magnetic field at low temperatures is developed. It is complementary to the existing expansion valid at high temperatures. Magnetization and…

Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…

The heat equation, based on Fourier's law, is commonly used for description of heat conduction. However, Fourier's law is valid under the assumption of local thermodynamic equilibrium, which is violated in very small dimensions and short…

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…

Finite temperature effects have a pronounced impact on the transport properties of solids. In magnetic systems, besides the scattering of conduction electrons by impurities and phonons, an additional scattering source coming from the…

Resonantly-forced oscillatory reaction-diffusion systems can exhibit fronts with complicated interfacial structure separating phase-locked homogeneous states. For values of the forcing amplitude below a critical value the front "explodes"…

To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…

Finding representative reaction pathways is necessary for understanding mechanisms of molecular processes, but is considered to be extremely challenging. We propose a new method to construct reaction paths based on mean first-passage times.…

We study heat transfer in plane Couette flow laden with rigid spherical particles by means of direct numerical simulations using a direct-forcing immersed boundary method to account for the dispersed phase. A volume of fluid approach is…