The kinetic theory of gases, including Granular Gases, is based on the Boltzmann equation. Many properties of the gas, from the characteristics of the velocity distribution function to the transport coefficients may be expressed in terms of functions of the collision integral which we call kinetic integrals. Although the evaluation of these functions is conceptually straightforward, technically...

We show how to construct detailed microscopic models of systems where only coarse grained kinetic data can be measured experimentally. This can be done in real time via the application of the methods of optimal control theory coupled to an adaptive algorithm based on simulated annealing. As an added bonus this method allows for precise control, and the system can essentially be placed into any ...

We present an investigation of molecular permeation of gases through nanoporous graphene membranes via molecular dynamics simulations; four different gases are investigated, namely helium, hydrogen, nitrogen, and methane. We show that in addition to the direct (gas-kinetic) flux of molecules crossing from the bulk phase on one side of the graphene to the bulk phase on the other side, for gases ...

this study is concerned with the prediction of particles’ velocity in a dilute turbulent gas-solidboundary layer flow using a fully eulerian two-fluid model. the closures required for equationsdescribing the particulate phase are derived from the kinetic theory of granular flows. gas phaseturbulence is modeled by one-equation model and solid phase turbulence by mlh theory. resultsof one-way and...

The condensational growth of submicrometer aerosol particles to climate relevant sizes is sensitive to their ability to accommodate vapor molecules, which is described by the mass accommodation coefficient. However, the underlying processes are not yet fully understood. We have simulated the mass accommodation and evaporation processes of water using molecular dynamics, and the results are comp...

During the refining process of Incoloy825 nickel-based alloy, reaction between slag and Al Ti in alloy can result oxidation loss. Therefore, effect TiO2 Al2O3 contents (CaO–SiO2–Al2O3–MgO–CaF2–TiO2) on final was investigated by slag-metal experiment a 1-kg MoSi2 resistance furnace. The thermodynamic model established based ion molecular coexistence theory kinetic two-film theory. experimental r...

The kinetics of reaction between 4-methylaniline (1), dimethyl acetylenedicarboxylate (2) and formaldehyde (4) has been theoretically investigated to gain further insight into the reaction mechanism. The results of theoretical calculations were achieved using the ab initio method at the HF/6-311g (d, p) level of theory in gas phase. The mechanism of this reaction had 5 steps. Theoretical kineti...

The paper investigates the issue of promising ways to predict durability polymer composites under extreme conditions. A study possibility predicting material, based on information obtained in first years operation. Based themodern provisions molecular kinetic theory (MKT), ofmatching defining parameters ofmathematical models calculated because solving forecasting problems within framework formu...

Melting and decay of the superheated sI methane structure are studied using molecular dynamics simulation. The melting curve is calculated by the direct coexistence simulations in a wide range of pressures up to 5000 bar for the SPC/E, TIP4P/2005 and TIP4P/Ice water models and the united-atom model for methane. We locate the kinetic stability boundary of the superheated metastable sI structure ...