Abstract
A classical potential barrier of liquid phase reactions of tert-Butyloxyl radical with hydrocarbons has been approximated using fuzzy knowledge base built from the experimental sample. The predicted values of the classical potential barrier have been compared with the experimental values on the testing sample. Experimental and calculated values are in good agreement within the error. Weak dependence of activation energy of such reactions on the solvent type is discovered. A feedforward artificial neural network has been developed to approximate the classical potential barrier of studied reactions and the obtained results have been compared with the results obtained from the fuzzy knowledge base. Using fuzzy knowledge base produces more precise prediction of the classical potential barrier of given reactions.
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Brereton, R.G.: Applied Chemometrics for Scientists. Wiley, West Sussex (2007)
Banville D.L.: Chemical Information Mining, Facilitating Literature-Based Discovery. CRC Press, Taylor & Francis Group, Boca Raton (2009)
Gasteiger, J., Engel, T.: Chemoinformatics: A Texbook. Wiley-VCH GmbH & Co. KGaA, Weinheim (2003)
Rouvray, D.H.: Fuzzy Logic in Chemistry. Academic Press, New York (1997)
Tumanov, V., Gaifullin, B.: Subject-oriented science intelligent system on physical chemistry of radical reactions. In: Ding, W., Jiang, H., Ali, M., Li, M. (eds.) Modern Advances in Intelligent Systems and Tools, SCI, vol. 431, pp. 121–126, Springer, Heidelberg (2012)
Tumanov, V.E.: Knowledge extraction from the problem-oriented data warehouses on chemical kinetics and thermochemistry. WSEAS Trans. Comput. 15(9), 93–102 (2016)
Denisov, E.T., Tumanov, V.E.: Transition-state model as the result of 2 morse terms crossing applied to atomic-hydrogen reactions. Zurnal fiziceskoj himii 68(4), 719–725 (1994)
Denisov, E.T.: New empirical models of radical abstraction reactions. Russ. Chem. Rev. 66(10), 953–971 (1997)
Semenov, N.N.: Some problems in chemical kinetics and reactivity. Academy of Sciences of the USSR, Moscow (1958)
Larose D.T., Data mining methods and models. Wiley, New Jersey (2006)
Luo, Y.-R.: Comprehensive Handbook of Chemical Bond Energies. CRC Press, Boca Raton, London, New York (2007)
Tumanov, V.E.: Hybrid algorithm of application of artificial neuronets for an evaluation of rate constants of radical bimolecular reactions. In: Balicski, J. (ed) Advances in neural networks, fuzzy systems and artificial intelligence. Recent Advances in Computer Engineering Series, vol. 21, pp. 58–61, WSEAS Press, Gdansk, Poland (2014)
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Tumanov, V.E., Amosova, E.S., Prokhorov, A.I. (2017). Using Fuzzy Knowledge Base to Evaluate a Classical Potential Barrier of Liquid Phase Reactions of Tert-Butyloxyl Radicals with Hydrocarbons. In: Borzemski, L., Grzech, A., Świątek, J., Wilimowska, Z. (eds) Information Systems Architecture and Technology: Proceedings of 37th International Conference on Information Systems Architecture and Technology – ISAT 2016 – Part I. Advances in Intelligent Systems and Computing, vol 521. Springer, Cham. https://doi.org/10.1007/978-3-319-46583-8_16
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DOI: https://doi.org/10.1007/978-3-319-46583-8_16
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