兖州煤大分子结构模型构建及其分子模拟相建华.pdfVIP

39 7 V o l 39 N o 7 20 11 7 Jo urna l o f Fu el Chem istry and T echno log y Jul 20 11 : 025 3-24 09 ( 20 11) 07-0481-08 相建华, 曾凡桂, 梁虎珍, 孙蓓蕾, 张 莉, 李美芬, 贾建波 ( , 030024) 13 : C CP /M A S NM R ; ; , ; 17 ; ; ( MM ) (M D ) , ; P- P , ( AM 1) , C - C ; S C C , , , : ; ; ; ; : TQ 5 30 : A M odel construction of the m acrom olecu la r structure of Y anzhou coa l and its m olecu la r sim ulation X IA NG J ian-hua, ZENG F an-gu i, L IA NG H u-zhen, SU N Be i- le i, ZHAN G L ,i L I M e-i fen, JIA J ian-bo (K ey Labora tory of Coal S cience T echnology, M inistry of Education Shanx iP rovince, D e artm ent of Earth Science Engineering, Taiyuan Un iversity of T echnology, Taiyuan 030024, China) 13 A bstract: B ased on prox mi ate and ultmi ate analy sis, C CP /MA S NMR data o f Y anzhou co al, a m acrom o lecu lar stru ctura l m odel w as con structed In th is m ode,l benz ene is the m a in arom atic com po und and alipha tic structure ex ists m a in ly in the form s of a lipha tic side ch ain s, cy cloa lkanes and hydrogenated arom atic ring s T he m ethy l propo rtion is smi ilar to the to ta l propo rt ion o f m ethy lene and m eth ine g ro up s Seventeen O atom s are present as carbox y,l carbony l and hydroxy l g roup s and three N atom s ex ist in the fo rm s o f py ridine and pyrro le, w h ile f ive S atom