相关论文: First-Principles Approach to Heat and Mass Transfe…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
We study the impact of thermal hysteresis at the first-order structural/ferroelectric phase transitions on the electrocaloric response in bulk BaTiO$_3$ by performing molecular dynamics simulations for a first-principles-based effective…
Radiative transfer plays a major role in the process of star formation. Many simulations of gravitational collapse of a cold gas cloud followed by the formation of a protostellar core use a grey treatment of radiative transfer coupled to…
The early stage of the reactive interdiffusion in the Cu-Al system was investigated at 350 {\textdegree}C and 300 {\textdegree}C thanks to in-situ transmission electron microscopy. A special care was given to find conditions where the…
We study heat transport in the context of Hamiltonian and related stochastic models with nearest-neighbor coupling, and derive a universal law for the temperature profiles of a large class of such models. This law contains a parameter…
A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…
The thermodynamics with medium effects expressed by the dispersion relation of the temperature and density dependent particle mass is studied. Many previous treatments have been reviewed. A new thermodynamical treatment based on the…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
We propose a minimal model aiming to describe heat transfer between particles (i.e. grains) and gases in a model of flighted rotary kilns. It considers a channel in which a convective gas interacts with a granular suspension and a granular…
Mist/air two-phase flow is a promising cooling technique for many applications such as internal cooling of gas turbine blades. A significant enhancement of heat transfer can be achieved with a low mass fraction of droplets by utilizing the…
Cross-field neoclassical transport of heat, particles and momentum is studied in sharp density pedestals, with a focus on isotope and profile effects, using a radially global approach. Global effects -- which tend to reduce the peak ion…
We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions…
For a large class of lattice models we study the thermodynamic factor, $\Phi$, of the collective surface diffusion coefficient near a first-order phase transition between two phases at low temperatures. In a two-phase regime its dependence…
In this article, shear viscosity, bulk viscosity, and thermal conductivity of a hot QCD medium have been studied in the presence of a strong magnetic field. To model the hot magnetized QCD matter, an extended quasi-particle description of…
Motivated by nuclear safety issues, we study the heat transfers in a thin cylindrical fluid layer with imposed fluxes at the bottom and top surfaces (not necessarily equal) and a fixed temperature on the sides. We combine direct numerical…
The simulations of field-evaporation processes for surface atoms on W(011) and Mo(011) surfaces are implemented using first-principles calculations based on the real-space finite-difference method. The threshold values of the external…
A common, yet unmodelled experimental phenomenon is explained first through the experimental data and then through modelling efforts. The phenomenon is a large, temporary loss in voltage during constant current discharge. This effect can be…
A microcanonical first order transition, connecting a clustered to a homogeneous phase, is studied from both the thermodynamic and dynamical point of view for a N-body Hamiltonian system with infinite-range couplings. In the microcanonical…
The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciting prospects is the development of accurate,…