Computer-aided-design system for calculating adsorption thermodynamic characteristics

Abstract

A CAD system for calculating adsorption thermodynamic characteristics has been developed which makes it possible to simulate the process of physical adsorption for molecules of various classes of organic compounds on the surface of graphitized thermal black. The system makes it possible to perform calculations for molecules capable of internal rotation, for all possible conformations.A three-dimensional model has been constructed which makes it possible to check whether the input of the molecule’s initial geometric parameters is correct. It also allows exporting the data obtained to the table processorMS EXCELfor their further treatment.The system’s capabilities are shown with practically important molecules as compared to experimental data.

About the authors

L. S. Zelenko

Samara State Aerospace University

Author for correspondence.
Email: zelenko.larisa.s@gmail.com
Russian Federation

V. V. Varfolomeyeva

Samara State Aerospace University

Email: zelenko.larisa.s@gmail.com
Russian Federation

V. Yu. Kuznetsov

Samara State Aerospace University

Email: zelenko.larisa.s@gmail.com
Russian Federation

A. V. Fed’kayev

Samara State Aerospace University

Email: zelenko.larisa.s@gmail.com
Russian Federation

A. V. Terentyev

Samara State Aerospace University

Email: zelenko.larisa.s@gmail.com
Russian Federation

A. K. Buryak

Institute of Physical Chemistry and Electrochemistry, Russian Academy of Science, Moscow

Email: zelenko.larisa.s@gmail.com
Russian Federation

References

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