{"title":"煤基活性炭原料太西无烟煤的定量表征与大分子结构模型构建","authors":"Shanxin Xiong, Fengyan Lv, Nana Yang, Yukun Zhang, Xueni Zhao, Juanjuan Liu, Yangbo Xu, Chenxu Wang, Xiaoqin Wang, Zhen Li, Jianwei Xu","doi":"10.3103/S0361521924700204","DOIUrl":null,"url":null,"abstract":"<p>In this article, we mainly completed the related research on the establishment of organic macromolecular structure model of Taixi anthracite as coal-based activated carbon precursor. The understanding of coal macromolecular structure is of great significance to clean and materialized utilization of coal. In this paper, the aromatic structure, aliphatic structure and heteroatomic structure of Taixi anthracite were characterized by <sup>13</sup>C-NMR, FTIR and XPS. The macromolecular structure of coal was modeled by linking polycyclic aromatic hydrocarbons through bridging bonds (–CH<sub>2</sub>–, –CH–) and attaching oxygen/nitrogen functional groups. The molecular formula was determined to be C<sub>222</sub>H<sub>119</sub>NO<sub>11</sub>. The <sup>13</sup>C-NMR simulation curve of the two-dimensional macromolecular model was in good agreement with the experimental curve. Through molecular mechanics (MM) and molecular dynamics (MD) optimization, the bond elastic energy (<i>E</i><sub>B</sub>) and Van der Waals energy (<i>E</i><sub>VAN</sub>) decrease greatly, which mainly lead to the acquisition of the three-dimensional energy minimum conformation. In addition, the density simulation result of 3D structural model with periodic boundary conditions is 1.37 g/cm<sup>3</sup>. This is close to the measured density, which confirm that the 3D structure is reasonable. The establishment of this model helps to further understand Taixi anthracite, which is beneficial to guide the preparation of activated carbon from Taixi anthracite.</p>","PeriodicalId":779,"journal":{"name":"Solid Fuel Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8000,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Quantitative Characterization and Macromolecular Structure Model Construction of Taixi Anthracite as Raw Material of Coal-Based Activated Carbon\",\"authors\":\"Shanxin Xiong, Fengyan Lv, Nana Yang, Yukun Zhang, Xueni Zhao, Juanjuan Liu, Yangbo Xu, Chenxu Wang, Xiaoqin Wang, Zhen Li, Jianwei Xu\",\"doi\":\"10.3103/S0361521924700204\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>In this article, we mainly completed the related research on the establishment of organic macromolecular structure model of Taixi anthracite as coal-based activated carbon precursor. The understanding of coal macromolecular structure is of great significance to clean and materialized utilization of coal. In this paper, the aromatic structure, aliphatic structure and heteroatomic structure of Taixi anthracite were characterized by <sup>13</sup>C-NMR, FTIR and XPS. The macromolecular structure of coal was modeled by linking polycyclic aromatic hydrocarbons through bridging bonds (–CH<sub>2</sub>–, –CH–) and attaching oxygen/nitrogen functional groups. The molecular formula was determined to be C<sub>222</sub>H<sub>119</sub>NO<sub>11</sub>. The <sup>13</sup>C-NMR simulation curve of the two-dimensional macromolecular model was in good agreement with the experimental curve. Through molecular mechanics (MM) and molecular dynamics (MD) optimization, the bond elastic energy (<i>E</i><sub>B</sub>) and Van der Waals energy (<i>E</i><sub>VAN</sub>) decrease greatly, which mainly lead to the acquisition of the three-dimensional energy minimum conformation. In addition, the density simulation result of 3D structural model with periodic boundary conditions is 1.37 g/cm<sup>3</sup>. This is close to the measured density, which confirm that the 3D structure is reasonable. The establishment of this model helps to further understand Taixi anthracite, which is beneficial to guide the preparation of activated carbon from Taixi anthracite.</p>\",\"PeriodicalId\":779,\"journal\":{\"name\":\"Solid Fuel Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.8000,\"publicationDate\":\"2024-08-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Solid Fuel Chemistry\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://link.springer.com/article/10.3103/S0361521924700204\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid Fuel Chemistry","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.3103/S0361521924700204","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Quantitative Characterization and Macromolecular Structure Model Construction of Taixi Anthracite as Raw Material of Coal-Based Activated Carbon
In this article, we mainly completed the related research on the establishment of organic macromolecular structure model of Taixi anthracite as coal-based activated carbon precursor. The understanding of coal macromolecular structure is of great significance to clean and materialized utilization of coal. In this paper, the aromatic structure, aliphatic structure and heteroatomic structure of Taixi anthracite were characterized by 13C-NMR, FTIR and XPS. The macromolecular structure of coal was modeled by linking polycyclic aromatic hydrocarbons through bridging bonds (–CH2–, –CH–) and attaching oxygen/nitrogen functional groups. The molecular formula was determined to be C222H119NO11. The 13C-NMR simulation curve of the two-dimensional macromolecular model was in good agreement with the experimental curve. Through molecular mechanics (MM) and molecular dynamics (MD) optimization, the bond elastic energy (EB) and Van der Waals energy (EVAN) decrease greatly, which mainly lead to the acquisition of the three-dimensional energy minimum conformation. In addition, the density simulation result of 3D structural model with periodic boundary conditions is 1.37 g/cm3. This is close to the measured density, which confirm that the 3D structure is reasonable. The establishment of this model helps to further understand Taixi anthracite, which is beneficial to guide the preparation of activated carbon from Taixi anthracite.
期刊介绍:
The journal publishes theoretical and applied articles on the chemistry and physics of solid fuels and carbonaceous materials. It addresses the composition, structure, and properties of solid fuels. The aim of the published articles is to demonstrate how novel discoveries, developments, and theories may be used in improved analysis and design of new types of fuels, chemicals, and by-products. The journal is particularly concerned with technological aspects of various chemical conversion processes and includes papers related to geochemistry, petrology and systematization of fossil fuels, their beneficiation and preparation for processing, the processes themselves, and the ultimate recovery of the liquid or gaseous end products.