OP-II-3

PP-I-22– Reduction of the number of unknown parameters to 44 using thethermodynamic relationKp =kk0, i0, −i= e−ΔGRT;– establishing of pre-exponential factors dependence on the number of carbonatoms in a molecule on the basis of expressionKp =kk0, i0, −i= e−ΔGRTand reduction of thenumber of unknown parameters to 12;– reduction of the number of unknown parameters to 6 by marking out the 6principal types of carbocations and, accordingly, the 6 main groups of reactions;– grouping of pre-exponential factors on the basis of pre-appraised values andtheir expression through 2 benchmarks.The final values of kinetic parameters are determined with use of search engineoptimization techniques.Thus found the values of kinetic parameters are used as the basis of developedand programmatically implemented mathematical model of alkylation process. In theend, developed computer modeling system allows optimum technological conditionsfor each specific type of raw material selecting to ensure high quality and stable yieldof LAB product.Thus, taking fundamental physical and chemical laws of reagents transformationand sufficiently detailed mechanism of the process into account of makes amathematical model of alkylation process sensitive to the composition of feedstockand provides its predictive ability, so, it becomes possible to optimize the process bymaintaining of optimal process parameters, calculated with use of the model. Usingthe laws of thermodynamics makes it easy to solve the inverse kinetic problem, evenwith considerable detail of the mathematical description.References:[1]. Bannov P. G. Processes of oil refining. - M.: TsNIITEneftehim, 2001. - 625 pp.[2]. Veronica A. Fetisova, Edward V. Malahov, Elena N. Ivashkina Alkylation reactor modeling inlinear alkylbenzenes production //Abstracts XVIII International Conference on Chemical ReactorsCHEMREACTOR-18 - Malta, September 29 – October 3, 2008. - Novosibirsk: Institute ofCatalysis behalf GK Boreskov, SB RAS, 2008. - 315-316 pp.[3]. Fetisova V.A., Ivashkina E.N., Ivanchina E.D., Kravtsov A.V. Development of mathematical modelof benzene alkylation with higher olefins process // Catalysis in Industry, 2009, - № 6. - 27-33 pp.261