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Title of Article

MICROAND NANOHYDRODYNAMIC OF MULTISCALE MODELING OF PHYSICAL AND CHEMICAL PROCESSES IN STATISTICAL MOLECULAR THEORY-BASED NANOTECHNOLOGY


Issue
4
Date
2011

Article type
scientific article
UDC
539.2
Pages
538-540
Keywords
 


Authors
Tirskiy Grigoriy Aleksandrovich
NII mekhaniki Moskovskogo gosuniversiteta im. M.V. Lomonosova

Tovbin Yuriy Konstantinovich
NIFKhI im. L.Ya. Karpova, Moskva


Abstract
The fundamentals of the approach to the theory of multiscale atom-molecule processes based on the simplest model of lattice gas (MLG) is presented, to solve the problem of multiscale modeling of physical and chemical processes in nanoscale systems. The theory combines the calculation of equilibrium and dynamic characteristics of micro-heterogeneous systems with inhomogeneous characteristic on the atomic scale up to macroscopic one in the whole range of time from one picosecond to seconds. The developed system of equations is a system in finite differences in increments of coordinates (instead of differential equations). The transfer coefficients take into account the nonlocal fluid properties. The model reflects the changes of concentrations of the fluid from the gaseous to liquid state and a wide range of temperatures including the critical region that allows us to consider dynamo currents couple (gas), liquid and vapor-liquid fluids in the presence of capillary condensation. When increasing the pore size, the equations become hydrodynamic equations of conservation for fluxes of mass, momentum and energy of the gas or liquid, keeping the connection for transport coefficients with intermolecular potentials. Examples illustrate the application of the theory to describe a wide range of microscopically systems: adsorption catalysis, membrane processes, poly-layer films, etc., as well as the possibility of a wide varying the time range. The accuracy of the theory exceeds the accuracy of the Monte Carlo (MC) and molecular dynamics (MD). We discuss the possibility of studying small systems taking into account fluctuations in local densities.

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