相关论文: Mode-coupling theory and molecular dynamics simula…

We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. Using equilibrium…

The paper considers heat conduction in a model chain of composite particles with hard core and elastic external shell. Such model mimics three main features of realistic interatomic potentials - hard repulsive core, quasilinear behavior in…

Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…

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…

Using a non-perturbative classical model, we numerically investigate the dynamics of mobile particles interacting with an infinite chain of harmonic oscillators, an abstraction of ionic conduction through solid-state materials. We show that…

Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…

We investigate the problem of heat conduction across a molecular junction connecting two nanoparticles, both in vacuum and in a liquid environment, using classical molecular dynamics simulations. In vacuum, the well-known result of a length…

We consider phononic heat transport through molecular chains connecting two thermal reservoirs. For relatively short molecules at normal temperatures heat conduction is dominated by the harmonic part of the molecular force-field. We develop…

In the present Letter we present an analytical and numerical solution of the self-consistent mode-coupling equations for the problem of heat conductivity in one-dimensional systems. Such a solution leads us to propose a different scenario…

We study the dynamical correlation functions and heat conduction for the simplest model of quasi one-dimensional (1d) dielectric crystal i.e. a chain of classical particles coupled by quadratic and cubic intersite potential. Even in the…

Heat conduction phenomena are studied theoretically using computer simulation. The systems are crystal with nonlinear interaction, and fluid of hard-core particles. Quasi-one-dimensional system of the size of $L_x\times L_y\times L_z(L_z\gg…

One-dimensional non-equilibrium models of particles subjected to a coagulation-diffusion process are important in understanding non-equilibrium dynamics, and fluctuation-dissipation relation. We consider in this paper transport properties…

We derive a mode-coupling theory for the slow dynamics of fluids confined in disordered porous media represented by spherical particles randomly placed in space. Its equations display the usual nonlinear structure met in this theoretical…

We investigate the mechanism of heat conduction in ordered and disordered harmonic onedimensional chains within the quantum mechanical Langevin method. In the case of the disordered chains we find indications for normal heat conduction…

Size-dependence of energy transport and the effects of reduced dimensionality on transport coefficients are of key importance for understanding nonequilibrium properties of matter on the nanoscale. Here, we perform nonequilibrium and…

A theory for chemical reaction dynamics in condensed phase systems based on the generalized Langevin formalism of Grote and Hynes is presented. A microscopic approach to calculate the dynamic friction is developed within the framework of a…

We study heat conduction in (n, 0)/(2n, 0) intramolecular junctions by using molecular dynamics method. It is found that the heat conduction is asymmetric, namely, heat transports preferably in one direction. This phenomenon is also called…

Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…

We discuss a possibility to control a heat conductivity in simple one-dimensional models of dielectrics by means of external mechanical loads. To illustrate such possibilities we consider first a well-studied chain with degenerate…

The realization of single-molecule thermal conductance measurements has driven the need for theoretical tools to describe conduction processes that occur over atomistic length scales. In macroscale systems, the principle that is typically…