O.O. Kozeeva – Undergraduate, Department «Information Systems and Networks», Kaluga Branch of Bauman MSTU E-mail: bluelectricat@gmail.com

I.V. Chukhraev – Ph. D. (Eng.), Associate Professor, Head of Department «Information Systems and Networks»,  Kaluga Branch of Bauman MSTU

E-mail: igor.chukhraev@mail.ru

A.V. Maksimov – Ph. D. (Eng.), Associate Professor, Department «Information Systems and Networks», Kaluga Branch of Bauman

MSTU

E-mail: av_maximov@bk.ru

Formation of a workflow sequence for a chemical properties structure based prediction program requires a modelling of chemical synthesis with the method that has the best correspondence with concepts used in the field of chemistry. Petri nets were chosen as the basic approach in this work.

The article provides a general description of the subject area, Petri nets concepts and reasons of selecting this method for modelling and the necessary conditions, established in the literature, including a number of theoretical studies on this issue. There is the main program description that includes performing of modelled operations and its generalized algorithm representation as well as some principals of the structural theory that is the base of chemical compounds properties prediction. Modelling of chemical synthesis processes is performed in accordance with the description appropriate to experiment since the functioning of the program is based on performing actions analogous to the stages of the course of chemical reactions. The process of modelling of methyl orange synthesis is described in more detail to demonstrate the affect of various functional groups in the compound structure on its colour. The models are built and analyzed in the MathWorks environment using the Petri Net Tools package.

The obtained results represent that the models of a chemical synthesis correspond the fully phased-in reaction processes, so the prediction program that requires to perform such function may be correctly implemented following the sequences of operations forming the models.

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