相关论文: A Generalized Mathematical Framework for Thermal O…
Coarse graining (CG) is an important task for efficient modeling and simulation of complex multi-scale systems, such as the conformational dynamics of biomolecules. This work presents a projection-based coarse-graining formalism for general…
The mode-coupling theory of the glass transition treats the dynamics of supercooled liquids in terms of two-point density correlation functions. Here we consider a generalized, hierarchical formulation of schematic mode-coupling equations…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
Modeling of dynamic processes in nuclear reactors is carried out, mainly, on the basis of the multigroup diffusion approximation for the neutron flux. The basic model includes a multidimensional set of coupled parabolic equations and…
A thermodynamic framework that predicts the thermal conductivity $\lambda$ of simple fluids beyond the dilute-gas limit is introduced. By generalizing the transition-rate approach of particles on a lattice to conserved quantities in…
Kinetic equations are analyzed for thermal degradation of polymers. The governing relations are based on the fragmentation-annihilation concept. Explicit solutions to these equations are derived in two particular cases of interest. For…
The article presents new model of equilibrium in open chemical systems suggesting a linear dependence of the reaction shift from equilibrium in presence of the external thermodynamic force. Basic equation of this model contains traditional…
The effects of oxygen flow speed and pressure on the iron and mild steel combustion are investigated experimentally and theoretically. The studied specimens are vertical cylindrical rods subjected to an axial oxygen flow and ignited at the…
In this article we deduce a mathematical model of Maxwell-Stefan type for a reactive mixture of polyatomic gases with a continuous structure of internal energy. The equations of the model are derived in the diffusive limit of a kinetic…
We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and…
The understanding of thermodynamic glass transition has been hindered by the lack of proper models beyond mean-field theories. Here, we propose a three-dimensional lattice glass model on a simple cubic lattice that exhibits the typical…
We describe the mathematical theory of diffusion and heat transport with a view to including some of the main directions of recent research. The linear heat equation is the basic mathematical model that has been thoroughly studied in the…
We develop a global setting for modeling thermo-visco-elastic materials that satisfy the principles of thermodynamics and are properly invariant. This setting encompasses many known solid and fluid models, as well as new models with…
The thermalization of a gas towards a Maxwellian velocity distribution with the background temperature is described by a kinetic relaxation model. The sum of the kinetic energy of the gas and the thermal energy of the background are…
n an early approach, we proposed a kinetic model with multiple translational temperature [K. Xu, H. Liu and J. Jiang, Phys. Fluids {\bf 19}, 016101 (2007)], to simulate non-equilibrium flows. In this paper, instead of using three…
We discuss a multiscale Galerkin approximation scheme for a system of coupled quasilinear parabolic equations. These equations arise from the upscaling of a pore scale filtration combustion model under the assumptions of large Damkh\"oler…
The paper examines a class of first order linear hyperbolic systems, proposed as a generalization of the Goldstein-Kac model for velocity-jump processes and determined by a finite number of speeds and corresponding transition rates. It is…
We present a model for glassy dynamics in supercooled liquid mixtures. Given the relaxation behavior of individual supercooled liquids, the model predicts the relaxation times of their mixtures as temperature is decreased. The model is…
Classical theories of chemical kinetics assume independent reactions in dilute solutions, whose rates are determined by mean concentrations. In condensed matter, strong interactions alter chemical activities and create inhomogeneities that…