Method for constructing complex organic macromolecular average molecular structure model

A technology of organic macromolecules and macromolecular structures, which is applied in material separation, material analysis, special data processing applications, etc., and can solve problems such as unclear understanding of complex organic macromolecular structures

Inactive Publication Date: 2017-05-31
CHINA UNIV OF MINING & TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0007] The purpose of the present invention is to provide a method for constructing the average molecular structure model of complex organic macr

Method used

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  • Method for constructing complex organic macromolecular average molecular structure model
  • Method for constructing complex organic macromolecular average molecular structure model
  • Method for constructing complex organic macromolecular average molecular structure model

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0119] 1. Taking coal sample 1 as an example, conduct elemental analysis on dry ash-free coal sample 1 to obtain the content of each element, N element: 1.2602%, C element: 65.6475%, H element: 4.9053%, S element: 2.207%, O * element: 25.98%, where O* is obtained by subtraction. Assume that the molecular weight of coal sample 1 is about 3000, and the molecular formula is C 169 h 152 o 50 N 3 S 2 .

[0120] 2. Peakfit split peak analysis; Figure 1 is the Peakfit split peak fitting curve of coal sample 1, and the aromatic hydrogen rate, hydrogen-carbon atomic ratio, methyl methylene ratio, and aromatic carbon ratio are obtained from the peak split data.

[0121] (1) Aromatic hydrogen rate

[0122] h al / H ar =A al / A ar = 6.8982 / 2.1356 = 3.2301

[0123] h ar / H=0.2364

[0124] (2) Hydrogen to carbon atomic ratio

[0125] H / C=H m / (C m / 12)=0.8963

[0126] (3) ratio of methyl methylene to

[0127] CH 3 / CH 2 =[A(2881cm -1 )+A(2950cm -1 )] / [A(2850cm -1 )+A(2...

Embodiment 2

[0144] 1. Coal sample 2. Carry out elemental analysis on coal sample 2 to obtain the content of each element, N element: 0.931%, C element: 63.72%, H element: 4.251%, S element: 0.979%, O* element: 30.12%, where O* is determined by the difference Get by subtraction. Assuming that the relative molecular mass of the average molecular structure of coal sample 2 is about 3000, the molecular formula of the average molecular structure model is obtained as C 159 h 128 o 56 N 2 S.

[0145] 2. Peakfit split peak analysis; Figure 5 is the coal sample 2Peakfit peak split fitting curve, and the structural parameters are obtained through the peak split data: aromatic hydrogen ratio, hydrogen-carbon atomic ratio, methyl methylene ratio, and aromatic carbon ratio.

[0146] (1) Aromatic hydrogen rate

[0147] Har / H=Aar / (Aar+Aal)=0.785 / (0.785+4.339)=0.1532

[0148] (2) Hydrogen to carbon atomic ratio

[0149] H / C=(H m / 1) / (C m / 12)=0.8006

[0150] (3) ratio of methyl methylene to

...

Embodiment 3

[0169] 1. Coal sample3. Firstly, elemental analysis is carried out to obtain the content of each element, N element: 0.75%, C element: 51.42%, H element: 3.78%, S element: 0.65%, O* element: 43.40%, where O* is obtained by subtraction. It is determined that the relative molecular weight of coal sample 3 is about 2000. The molecular formula obtained from the average molecular structure model is C 98 h 96 NO 44 , Mr=1990.

[0170] 2. Peakfit split peak analysis; Figure 9 is the coal sample 3Peakfit peak split fitting curve, and the structural parameters are obtained through the peak split data: aromatic hydrogen ratio, hydrogen-carbon atomic ratio, methyl methylene ratio, and aromatic carbon ratio.

[0171] (1) Aromatic hydrogen rate

[0172] Har / H=Aar / (Aar+Aal)=27.14 / (027.14+83.729)=0.2448

[0173] (2) Hydrogen to carbon atomic ratio

[0174] H / C=(H m / 1) / (C m / 12)=0.9860

[0175] (3) ratio of methyl methylene to

[0176] CH 3 / CH 2 =[A(2871cm -1 )+A(2889cm -1 )+...

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Abstract

The invention relates to a method for constructing a complex organic macromolecular average molecular structure model and belongs to a method for constructing an organic macromolecular structure model. The method for constructing the complex organic macromolecular average molecular structure model by adopting an in-situ process comprises the following steps: (1) analyzing elements; (2) analyzing peak slit of an infrared spectrum; (3) performing thermal gas chromatography and mass spectrometry analysis; and (4) performing quantum chemistry calculation. According to the method, the construction for the complex organic macromolecular average molecular structure model, such as, coal, can be realized. The invention has the advantages that an in-situ structure presentation method is utilized to acquire the parameters and segments of a complex macromolecular structure; a comprehensive theoretical calculation method is adopted for constructing a complex macromolecular structure model; the infrared spectrum information acquired through theoretical calculation is compared with experimental spectrum information and the macromolecular structure model is constantly corrected, so that the constructed macromolecular structure is more objective and can reflect the true structure information of the macromolecular structure model; and the research on the property, utilization and conversion of the complex macromolecular material, such as, coal, can be benefited.

Description

technical field [0001] The invention relates to a method for constructing an average molecular structure model of organic macromolecules, in particular to a method for constructing an average molecular structure model of complex organic macromolecules. Background technique [0002] Understanding the structure of complex organic macromolecules such as coal, wood, and straw at the molecular level is the basis for adequate and rational development and utilization, so it is of great significance. However, for a long time, due to the limitation of analytical methods, the structural models of complex organic macromolecules such as coal, wood, and straw are still unclear. [0003] Complex organic macromolecular structures such as coal, wood, and straw are generally a mixture of macromolecular network structures, which have poor solubility and are characterized by complexity, diversity, and inhomogeneity. Even in the same small block, there may not be one A "unified" chemical struc...

Claims

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Application Information

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IPC IPC(8): G06F19/00
CPCG01N2030/884G16Z99/00
Inventor 冯莉
Owner CHINA UNIV OF MINING & TECH
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