The paper considers the application of parallel computing technology to the simulation of a catalytic chemical reaction, which is widely used in the modern automobile industry to produce gasoline with a high octane number. As a chemical reaction, the process of alkylation of isobutane with mixed C4 olefins, catalyzed by sulfuric acid, is assumed. To simulate a chemical process, it is necessary to develop a kinetic model of the process, i.e., to determine the kinetic parameters. To do this, the inverse problem of chemical kinetics is solved; it predicts the values of the kinetic parameters based on laboratory data. From a mathematical point of view, the inverse problem of chemical kinetics is a global optimization problem. A parallel asynchronous information-statistical global search algorithm was used to solve it. The use of the asynchronous algorithm significantly reduced the search time to find the optimum. The found optimal parameters of the model made it possible to adequately simulate the process of alkylation of isobutane with mixed C4 olefins catalyzed by sulfuric acid.