Method for rapidly predicating macromolecule energy gap

A technology of forbidden band width and polymer, applied in the field of rapid prediction of the forbidden band width of polymers, can solve the problems of high test cost and low accuracy, and achieve the effects of convenient calculation, simple model and simple prediction operation.

Active Publication Date: 2019-03-15
SHANGHAI UNIV
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Problems solved by technology

[0006] In the prior art, the experimental methods for measuring the bandgap width include electrical variable temperature experiment, ultraviolet absorption spectrum experiment, photoelectric effect and photoexcitation spectrum. There are many factors affecting the bandgap width of samples measured in these experiments, including experimental instrument error, Operating error, sample lattice structure and impurity content, etc., and requires technical support of large instruments, the test cost is high and the accuracy is not high

Method used

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  • Method for rapidly predicating macromolecule energy gap
  • Method for rapidly predicating macromolecule energy gap
  • Method for rapidly predicating macromolecule energy gap

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Experimental program
Comparison scheme
Effect test

Embodiment 1

[0088] Embodiment 1: Based on 228 first principles combined with the modeling results of the polymer bandgap quantitative prediction model established by the support vector machine, such as figure 2 shown.

[0089] The support vector machine regression algorithm was used to carry out regression modeling on 228 polymer sample data, and a support vector machine regression quantitative prediction model for the band gap width of polymer was established. The coefficient of determination of the predicted value of the polymer band gap model and the calculated value of the first principle is 0.9352.

Embodiment 2

[0090] Embodiment 2: Based on 228 first-principles combined with the support vector machine, the internal cross-validation results of the leave-one-out method of the quantitative prediction model of the polymer bandgap width established, such as image 3 shown.

[0091] The leave-one-out method was used to carry out internal cross-validation of the support vector machine quantitative prediction model of the polymer bandgap width established by 228 sample data, and the model prediction value and first-principle calculation value of the polymer bandgap width in the leave-one-out method The coefficient of determination is 0.759.

Embodiment 3

[0092] Embodiment 3: Based on 228 first-principles combined with the independent test set prediction results of the polymer bandgap quantitative prediction model established by the support vector machine, such as Figure 4 shown.

[0093] The 56 samples in the independent test set were predicted by using the support vector machine quantitative prediction model of the polymer bandgap width, and good results were obtained. The coefficient of determination of the model prediction value and the first-principle calculation value of the polymer band gap is 0.8503.

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Abstract

The invention relates to a method for rapidly predicting macromolecule energy gap. The method is based on a first principle in combination with a support vector machine, and comprises the following steps: looking up the structure of macromolecule and an experiment value of an energy gap from literatures; computing the energy gap according to different first principle methods, and selecting an optimal method; looking up 4 module macromolecule structures of repetitive units from the literatures and optimizing the 4 module macromolecule structures; computing the energy gap of the 4 module macromolecules; generating a descriptor through Dragon software, and dividing data into a modeling set and a testing set; performing variable screening through maximum correlation minimum redundance algorithm, and establishing a model through the support vector machine; rapidly predicating the energy gap of the macromolecules to be detected through the established model. The method is based reliable literature data and modeling methods, and the predicating model for the macromolecule energy gap has the advantages of being convenient, rapid, low in cost and free of pollution.

Description

technical field [0001] The invention relates to the field of electrical properties of macromolecules, in particular to a method for quickly predicting the forbidden band width of macromolecules. technical background [0002] A polymer is a compound with a large molecular weight formed by polymerization of one or several simple small molecules. Its molecular structure is composed of specific structural units connected repeatedly through covalent bonds. The relative molecular mass can be as high as There are large differences in physical and chemical properties from small molecular compounds. Polymer materials include plastics, rubber, fibers, films, adhesives, and coatings, which are superior to other traditional structural materials in light weight, high strength, and good corrosion resistance. They are widely used in aviation, automobiles, ships, and infrastructure construction. , military supplies and other fields. [0003] Band gap (Band Gap) refers to the width of a ba...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/70G16C20/90
Inventor 徐鹏程卢天陆文聪
Owner SHANGHAI UNIV
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