Modeling method and device for synthesis mechanism of 2-mercaptobenzothiazole and application

The invention relates to a modeling method of a 2-mercaptobenzothiazole (MBT) synthesis mechanism, a prediction method of an MBT synthesis process, an MBT synthesis device, computer equipment and a computer readable storage medium. The modeling method comprises the following steps: establishing a re...

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Hauptverfasser:	LIU BIN, YANG EUN-JI, NIE YANPEI, ZHANG SONG, ZHU GUOXU, YUAN ZHIHONG, QI BUJIN
Format:	Patent
Sprache:	chi ; eng
Schlagworte:	CALCULATING CHEMISTRY COMPUTING COUNTING ELECTRIC DIGITAL DATA PROCESSING HETEROCYCLIC COMPOUNDS INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS METALLURGY ORGANIC CHEMISTRY PHYSICS
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creator	LIU BIN YANG EUN-JI NIE YANPEI ZHANG SONG ZHU GUOXU YUAN ZHIHONG QI BUJIN
description	The invention relates to a modeling method of a 2-mercaptobenzothiazole (MBT) synthesis mechanism, a prediction method of an MBT synthesis process, an MBT synthesis device, computer equipment and a computer readable storage medium. The modeling method comprises the following steps: establishing a reaction kinetic model and a PVT empirical relation model, establishing a mathematical mechanism model of an MBT reaction process by combining the principles of material conservation and energy conservation, then establishing a parameter estimation model containing an ordinary differential algebraic equation constraint, then converting the parameter estimation model into a nonlinear programming mechanism model, and finally establishing a mathematical mechanism model of the MBT reaction process. And carrying out estimability analysis in combination with local sensitivity analysis, determining a to-be-estimated parameter, solving to obtain a parameter estimation value of the to-be-estimated parameter, and carrying out
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subjects	CALCULATING CHEMISTRY COMPUTING COUNTING ELECTRIC DIGITAL DATA PROCESSING HETEROCYCLIC COMPOUNDS INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS METALLURGY ORGANIC CHEMISTRY PHYSICS
title	Modeling method and device for synthesis mechanism of 2-mercaptobenzothiazole and application
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