Organic compound explosive characteristic prediction method based on genetic algorithm

Abstract

The invention relates to a prediction method of organic compound blast characteristic based on genetic algorithm, and the method is determined by the molecular structure of organic compounds based on various blast characteristics of the organic compounds, and the molecular structure can be described by various parameters which reflect the characteristics of the molecular structure, namely, the organic compound blast characteristic can be expressed by the function of chemical construction parameters. The method firstly calculates structure parameters used for reflecting various molecular structure information according to the molecular structure of the organic compound, thus realizing parametric description of the molecular structure information; secondly, the genetic algorithm is applied to carry out characteristic variables screening, a group of parameters, which are taken as the descriptors of the molecular structure and closely related to the related blast characteristics and contain abundant structure information, are screened from a great amount of calculated structure parameters. Based on the above steps, an appropriate statistical modeling method is adopted to carry out statistical learning for the intrinsic quantitative relation between the selected descriptors and the related blast characteristics, thus obtaining a quantitative function model between the molecular structure and the related blast characteristics. The method has the advantages of simpleness, high prediction accuracy and providing a rapid, novel and accurate prediction method for the organic compound blast characteristics.

Description

technical field [0001] The invention relates to the field of organic chemistry, in particular to a method for predicting the special detonation characteristics of organic compounds, in particular to a method for predicting the detonation characteristics of organic compounds based on a genetic algorithm, which is suitable for predicting the detonation characteristics of organic compounds according to molecular structure information of organic compounds. Detonation characteristics are predicted. Background technique [0002] An important feature of modern society is the endless emergence of new materials and substances. At present, more than 40 million kinds of chemical substances have been discovered and synthesized, among which there are more than 70,000 kinds of commonly used chemicals, and tens of thousands of new chemicals are introduced every year. Among the many chemical substances, there are many substances with dangerous characteristics such as flammable and explosiv...

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Problems solved by technology

[0015] The purpose of the present invention is to solve the problem that the explosive characteristics of organic compounds are mainly obtained by experiment and prediction, but the experimental method has the disadvantages of high cost, long cycle and high risk, and the existing prediction method has poor accuracy and small scope of application, etc. Problem, to invent a genetic algorithm-based method for predicting the combustion and explosion characteristics of organic compounds that has good prediction effect, wide application range, and can be realized only by the molecular structure of the compound

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