Thermodynamic modeling of binary mixtures of ethylenediamine with water, methanol, ethanol, and 2-propanol by association theory

Salmani, Hossein Jalaei; Karkhanechi, Hamed; Moradi, Mohammad Reza; Matsuyama, Hideto

doi:10.1039/d2ra03017a

Cited by 6 publications

(1 citation statement)

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“…For many technological processes in SCFs, the modeling problem is reduced to calculations of molecular distributions of components in different phases in almost equilibrium conditions. In such situations, one can use only thermodynamic models for the equations of state that allow the calculation of factors of interphase distribution of components in processes of solubility or extraction [91][92][93][94][95][96]. So, the Peng-Robinson equation of state [97] and the Mukhopadhyaya and Rao mixing law [98] were actively used in the modeling of solubility in the following research: the phase diagram of the system "CO 2 -diethylene glycol monoethyl ether (ethylcarbitol)" [99], the phase equilibrium of the propylene glycol-propane/butane system and the solubility of propylene glycol in supercritical propane-butane mixture [100], the solubility of ammonium palmitate in supercritical carbon dioxide [101], the solubility of bio-diesel fuel components (methyl esters of stearic and palmitic acid) in supercritical carbon dioxide [102], and in many other systems.…”

Section: Introductionmentioning

confidence: 99%

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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