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UDK: 66.091.2

2014. - V. 28. - N 1(150). - P. 23-25

Ekaterina Ramovna Bkhandari, Eleonora Moiseevna Koltsova,

MATHEMATICAL MODELING OF CHEMICAL PROCESSES AND SEPARATION OF SUBSTANCES IN MEMBRANE NANOPORE

Under observation is the model of a heterogeneous chemical reaction in membrane nanopore based on the example of carbon dioxide reforming of methane to synthesis gas. The simulation is based on the methods of molecular dynamics. Particles move according to the laws of classical mechanics, for the intermolecular interaction is used Lennard-Jones potential. The simulation of the heterogeneous reaction is based on the collision. The calculation of the movement of the molecules was carried out with the assistance of parallel computing algorithms.

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МАТЕМАТИЧЕСКОЕ МОДЕЛИРОВАНИЕ ХИМИЧЕСКИХ ПРЕВРАЩЕНИЙ И РАЗДЕЛЕНИЯ ВЕЩЕСТВ В НАНОПОРЕ МЕМБРАНЫ

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Keywords

conversion   heterogeneous chemical reaction   molecular dynamics   гетерогенная химическая реакция   молекулярная динамика   степень превращения  


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