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Method for primarily screening reaction model by using standard curve library under isothermal condition

A standard curve and reaction model technology, applied in chemical information database system, cheminformatics data warehouse, computer combinatorial chemistry, etc.

Pending Publication Date: 2022-01-28
NANJING UNIV OF SCI & TECH
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  • Application Information

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Problems solved by technology

[0017] In order to solve the problem of determining the correct response model when the model fitting method is used, the purpose of the invention is to provide a method for simply and quickly screening the response model

Method used

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  • Method for primarily screening reaction model by using standard curve library under isothermal condition
  • Method for primarily screening reaction model by using standard curve library under isothermal condition
  • Method for primarily screening reaction model by using standard curve library under isothermal condition

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Embodiment

[0056] Taking the thermal decomposition of calcium oxalate monohydrate as an example, first do a dynamic non-isothermal DSC (differential scanning calorimeter) experiment, and select a suitable temperature (5-10°C before the initial decomposition temperature) to conduct an isothermal experiment. The experimental results are as follows Figure 4 shown.

[0057] Use TSS (thermal safety software) software to process the curve for the isothermal experiment results, use origin software to perform normalization processing and put it into the standard curve library to screen the reaction model, the normalization curve is as follows Figure 5 As shown, the filter results are as follows Image 6 shown.

[0058] Finally, a suitable reaction model is obtained and used in the model fitting method, which facilitates the acquisition and in-depth study of subsequent kinetic parameters.

[0059] In summary, the exothermic rate curve obtained from isothermal experiments contains important in...

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Abstract

The invention discloses a method for primarily screening a reaction model by using a standard curve library under an isothermal condition. According to an existing mechanism function, starting from a generalized kinetic equation, a normalized curve of a single-step reaction under an isothermal condition and a shape rule of the mechanism function are found through derivation, so that a normalized mechanism function standard curve library is established; isothermal heat release rate experiment curves subjected to normalization are screened, the feasibility of the screening method under different models and different parameters of the same model is verified in sequence from the theoretical level; a normalized isothermal curve is put into a standard curve library, the ideal state is that the normalized isothermal curve is overlapped with a certain model function, but due to the diversity of chemical substances, and it is determined that a certain model is the model obtained by preliminary screening if the normalized isothermal curve is within the range of the model. According to the method, the reaction model screening process is simple, the method can be used for rapidly screening the reaction model for substance thermal decomposition, and convenience is provided for obtaining a kinetic model and using a model fitting method.

Description

technical field [0001] The invention belongs to the field of thermal analysis kinetics, and in particular relates to a method for preliminary screening of a material thermal decomposition reaction model by using a standard curve library for the thermal decomposition of a single-step reaction substance under isothermal conditions. Background technique [0002] Thermal analysis is a widely used method to study the thermal decomposition of substances, and the corresponding kinetic parameters can be obtained by calculating the thermal analysis data. The reaction rate equation of the single-step reaction can be expressed by the following formula: [0003] [0004] The purpose of kinetic research is to obtain the three kinetic factors of the above formula: activation energy E, pre-exponential factor A and f(α). Where f(α) is the model function or mechanism function corresponding to the reaction. [0005] Thermal analysis kinetic calculation methods are divided into two catego...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/10G16C20/64G16C20/90G16C10/00
CPCG16C20/10G16C20/64G16C10/00G16C20/90
Inventor 陈利平刘璐
Owner NANJING UNIV OF SCI & TECH