Computer simulation of interactions in the NH3-CO2-H2O system |
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Authors: | T. R. Prosochkina E. L. Artem’eva E. A. Kantor |
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Affiliation: | 1. Ufa State Oil Technical University, ul. Kosmonavtov 1, Ufa, 450062, Russia
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Abstract: | Computer simulation of interactions in the NH3-CO2-H2O system was performed using a quantum-chemical method B3LYP/6-31G(d,p) for the simulation of the possible routes of the reactions and the estimation of the energy parameters: interaction energy between molecules in complexes, activation energy of forward and reverse reactions, and the heat of the reaction. A new version of termolecular reaction mechanism is proposed and investigated. The probability of realization of various paths of interaction in the NH3-CO2-H2O system was shown to be determined by the temperature: at low temperatures the termolecular mechanism is more probable, while at the temperatures close to the standard conditions carbamate and bimolecular mechanisms are preferable. |
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