Molecular Simulation Study On The Framework Structure Of Tongting Coal Group Components

Tongting coal was separated to four group components, i.e.heavy component, light component, loose medium component and dense medium component, to study the average molecular characteristics of the framework structure of macromolecule and medium molecular components, the department of the Embedded Structure Model. We performed the fractional and multiple extraction of group components and get the residues by extracting the soluble small molecule, the undissolved matters were analyzed via FTIR, XPS and 13 C NMR to get the feature information of group components framework structure. The structure model of Tongting coal group components were constructed based on the information we get. Using Gaussian 09 W software to simulate the optimization structure and calculated the IR spectra of the framework structure model. The dissolved matters were tested via GC/MS and FTIR, and analysis of the distribution and dissolution regularities of small soluble molecules. The results indicated that:Carbon atoms of heavy component, light component, loose medium component and dense medium component framework structure are mainly for C=C and C- H forms, and their contents(amount of substance fraction, the same below) are 69.20%, 79.86% and 85.44%, followed by C-O; The oxygen atoms existed as the form of hydroxyl and ether oxygen bond, their contents are 51.69%, 47.48% and 41.83%; secondly for COO- and C=O; Pyrrole-type nitrogen is the main form of nitrogen atorm in each group component, their contents are 64.29%, 59.41% and 52.50%, then Pyridine-type nitrogen; Thiophenic sulfur is the main form of organic sulfur, their contents are 31.50%, 47.07% and 40.00%, followed by sulfone type sulfur and mercaptan sulfur ether type sulfur.The aromaticity of heavy component, light component, loose medium component and dense medium component framework structure are 64.7%, 67.2% and 67.8%, aliphatic carbon content are 26.3%, 21.7% and 22.8%, aliphatic hydrogen and aromatic hydrogen ratio are 1.75, 1.96 and 2.25, and the XBP are 0.28, 0.24 and 0.23. Aromatic unit mainly for 2-3 ring-condensed polycyclic aromatic and the subsidiary role of four-ring, The structural formulas of group components framework structure model are C246H186O15N4, C216H183O5N5 S, and C195H179O4N3 S, and the relative molecular mass are 3434, 2957 and 2657. The calculated IR spectrogram is well consistent with that of the experimental results after energy minimization andfrequency calculaton.The solvent soluble small molecule of heavy components are mainly for aromatic and C-O components, aromatic components is the main form of soluble small molecule in light component, and in dense medium component the soluble small molecular is mainly for aliphatic components. All the light component were dissolved by solvent, and it`s soluble small molecule is mainly composed by heteroatom component with N and O.Construct of the embedded structure model of Tongting coal in the end of this thesis.