Allowing for Indirect Correlations with Modified Fragments in the Lattice Gas Model

Tovbin, Yu. K.

doi:10.1134/s0036024421050289

Cited by 3 publications

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“…With increasing fluid density, it is necessary to add triple interactions [23,137,149,150]. Therefore, to use the effective pair potential (ε ef ) of the Lennard-Jones type in the LGM for any densities [151][152][153], the following function was used:…”

Section: Vapor-liquid Systemsmentioning

confidence: 99%

“…Such a generalized experimental dependence [23,26,156] was described in the LGM with an accuracy of about 3-4% (see Figure 5). These calculations reflect the main properties of Z for different temperatures up to pressures of 1000 atmospheres [152]. If the components of the mixtures do not violate the conditions for using the law of the corresponding states (as in Figure 4b), then the generalized dependences Z can be used for estimates and for mixtures [26].…”

Section: Vapor-liquid Systemsmentioning

confidence: 99%

“…Figure 12. (a) Heat capacity coefficients of argon at (1) 273 and (2) 400 K. Dots represent experimental values[158,177]; lines represent calculations[152]. (b) Experimental data on the generalized heat capacity coefficient in[26].…”

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Molecular Modeling of Supercritical Processes and the Lattice—Gas Model

Tovbin

2023

Processes

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The existing possibilities for modeling the kinetics of supercritical processes at the molecular level are considered from the point of view that the Second Law of thermodynamics must be fulfilled. The only approach that ensures the fulfillment of the Second Law of thermodynamics is the molecular theory based on the discrete–continuous lattice gas model. Expressions for the rates of the elementary stage on its basis give a self-consistent description of the equilibrium states of the mixtures under consideration. The common usage today of ideal kinetic models in SC processes in modeling industrial chemistry contradicts the non-ideal equation of states. The used molecular theory is the theory of absolute reaction rates for non-ideal reaction systems, which takes into account intermolecular interactions that change the effective activation energies of elementary stages. This allows the theory to describe the rates of elementary stages of chemical transformations and molecular transport at arbitrary temperatures and reagent densities in different phases. The application of this theory in a wide range of state parameters (pressure and temperature) is considered when calculating the rates of elementary bimolecular reactions and dissipative coefficients under supercritical conditions. Generalized dependencies are calculated within the framework of the law of the corresponding states for the coefficients of compressibility, shear viscosity, and thermal conductivity of pure substances, and for the coefficients of compressibility, self- and mutual diffusion, and shear viscosity of binary mixtures. The effect of density and temperature on the rates of elementary stages under supercritical conditions has been demonstrated for a reaction’s effective energies of activation, diffusion and share viscosity coefficients, and equilibrium constants of adsorption. Differences between models with effective parameters and the prospects for developing them by allowing for differences in size and contributions from the vibrational motions of components are described.

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