Phase behaviors of argon in several types of cylindrical and slit pores are examined by grand-canonical Monte Carlo simulations. Condensation processes in single- and multi-walled carbon nanotubes along with those in hard-wall tubes are compared. Effects of the pore size on pressure–tensor...

Phase behavior of quasi-one-dimensional water confined inside a carbon nanotube is studied in the thermodynamic space of temperature, pressure, and diameter of the cylindrical container. Four kinds of solid-like ordered structures—ice nanotubes—form spontaneously from liquid-like disordered...

This paper presents molecular dynamics (MD) simulations of DNA oligonucleotide and water molecules translocating through carbon nanotube (CNT) channels. Induced pressure difference is applied to the system by pushing a layer of water molecules towards the flow direction to drive the...

The Rainwater–Friend theory is used for the evaluation of the initial density dependence of the thermal conductivity of the noble gases using accurate realistic potentials. This theory, which was originally developed for spherically symmetric potentials, is adapted for the calculation of the...

Taking into account the random scatterings due to random eigenfrequencies and random hopping matrices, we obtain the correlation functions for phonon and sound density fluctuations, which yield three and one entropy fluctuation modes at high frequencies, and three and one thermal conductivity at...

A new improved way for the inclusion of the vibrational degrees of freedom into the calculation of the thermal conductivity of dilute gases of diatomic molecules is proposed and has been tested for nitrogen and carbon monoxide. The effective cross-sections needed have been obtained using...

Thermal conductivity of thin film is analyzed in this paper. It has been shown that at low temperatures, thermal conductivity of film is considerably lower than that of bulk structure. Also, the dependence of activation energy on boundary conditions has been investigated. It has been found that...

It is known that the thermal conductivity of a dilute gas can be derived by using kinetic theory. We present here a new derivation by starting with two known entropy production principles: the steepest entropy ascent (SEA) principle and the maximum entropy production (MEP) principle. A...

In this paper, we calculate the thermal conductivity of noble gases, methane, and three noble gas mixtures including He+Kr, He+Xe, and Kr+Xe assuming they obey Lennard–Jones (LJ) (12–6) model potential. One of the required quantities to calculate the thermal conductivity of these systems is...

We demonstrate the ability to calculate thermal conductance and elastic properties on three-dimensional images of industrial polymer foamed materials. Results for thermal conductivity and elasticity show little scatter and provide the basis for accurate empirical correlations between phase...