Mathematical Modeling for the Industrial 2-Mercaptobenzothiazole Batch Production Process

Abstract

As an important chemical intermediate, 2-mercaptobenzothiazole (MBT) is widely used in various processes, especially in the rubber industry. However, there is no first-principles model that describes the synthetic process of MBT. This paper focuses on the formulation of a reliable mathematical model represented by a series of differential and algebraic equations for the industrial batch MBT production process. It is difficult to estimate all of the unknown parameters in the model because of the lack of sufficient industrial/experimental data. Thus, a reduced estimable parameter set is derived by performing estimability analysis on the original estimation problem. A multiple-starting-point strategy is then applied to numerically solve the non-convex parameter estimation problem with the weighted least-squares approach. Subsequently, a cross-validation technique is employed to evaluate the generalizability of the proposed model. Finally, it is confirmed that the proposed model produces encouraging prediction performance with regard to independent test data.

Molecular simulation of CO production and adsorption in a coal–kaolinite composite gangue slit model

“…At present, the research on coal gangue index gas focuses on macroscopic experimental analysis and molecular simulation methods that simply replace coal gangue with kaolinite, which makes it difficult to accurately analyze the mechanism of CO index gas production and adsorption at the microscopic level. 5,6 Therefore, it is of great practical significance to comprehensively study the microscopic mechanism of CO production by coal gangue using a new composite macromolecular model.…”