Understanding the molecular structure of HSW coal at atomic level:A comprehensive characterization from combined experimental and computational study

作     者：Wei Feng Zhuangmei Li Hongfeng Gao Qiang Wang Hongcun Bai Ping Li Wei Feng;Zhuangmei Li;Hongfeng Gao;Qiang Wang;Hongcun Bai;Ping Li

作者机构：State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical EngineeringNingxia UniversityYinchuan750021China 

出 版 物：《Green Energy & Environment》 (绿色能源与环境（英文版）)

年 卷 期：2021年第6卷第1期

页      面：150-159页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 

基　　金：by Ningxia Higher Educational Program for Excellent Youth(No.NGY2016064).H.Bai also thanks the financial supports from Key R&D Projects of Ningxia(No.2018BCE01002) National Academic Subjects Construction Project of Ningxia(Chemical Engineering and Technology,NXYLXK2017A04) 

主　　题：Coal Structure Model Molecular simulation DFT calculations 

摘      要：In this work,the coal samples from Hongshiwan(HSW)mining area,Ningxia,northwest of China,are characterized by using several modern materials characterization techniques,such as proximate and ultimate analyses,solid state 13C nuclear magnetic resonance(13C NMR),X-ray photoelectron spectroscopy and Fourier transform infrared spectroscopy(FT-IR).Then the key information about elements,valence,and chemical bonding for coal molecular structural construction is *** results reveal that the main structure of HSW coal has 75.96%aromatic skeleton in *** ratio of aromatic bridge carbon to aromatic peripheral carbon of HSW coal is 0.315,indicating more naphthalene than benzene and anthracene in coal *** predominantly presents in the forms of ether(C–O),carbonyl(C=O)and carboxyl(–COO).Nitrogen presents in the forms of both pyridine and ***(–CH_(3))group is predominant in cyclic and aliphatic *** on obtained structural information and the approaches of average molecular structure,the single molecular formula of HSW coal is defined as C_(221)H_(148)O_(28)N_(2),with a molecular weight of ***,the 2D and 3D molecular model of HSW coal are built with computeraided *** model is optimized and further verified by FT-IR and^(13)C NMR spectra simulation with quantum chemical ***,a more complicated structure of complex model for HSW coal containing 10 single-molecules is also ***,molecular structure of HSW coal has been comprehensively depicted and understood at atomic level from both experimental and quantum chemical approaches in the current work.