Systems and Means of Informatics

2017, Volume 27, Issue 1, pp 155-166

CLOUD SERVICE FOR SOLVING CHEMICAL KINETICS PROBLEMS USING PARALLEL COMPUTING

  • M. V. Sakhibgareeva
  • E. I. Glushchenko
  • L. V. Enikeeva
  • G. M. Sharipova

Abstract

This work considers an application of cloud computing solving chemical kinetics problems. The designed SaaS (Software-as-a-Service) cloud service makes it possible to provide remote access to universal tools used to study kinetics and mechanisms of complex chemical reactions; to automate the mathematical modeling process, starting from the stage of reaction mechanisms preparation; to form and store experimental and reported data; and to solve kinetic problems of construction of multistage chemical processes. Solving inverse problems of physical chemistry, as well as sensitivity and uncertainty analysis, requires a considerable amount of computation; so, the use of parallel computing technologies is required. The article describes the architecture of a cloud service and shows the results of an integrated approach to modeling the inhibitory oxidation reaction of n-decane with the representation of effectiveness of parallelization calculation series.

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