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5. Distribution of Hydroxyl Group in Coal StructureA Theoretical Investigation

Distribution of Hydroxyl Group in Coal StructureA Theoretical Investigation

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：yuxjmail

【摘 要】

：

　　Coal structure is very complicated,and the insights of the macromolecular structure of coal are helpful for improving the efficiency of coal technology.Many

【作 者】

：

Lu Li Hongjun Fan Haoquan Hu 

【机 构】

：

StateKeyLaboratoryofMolecularReactionDynamics,DalianInstituteofChemicalPhysics,ChineseAcademyofScien

【出 处】

：

2016年理论与高性能计算化学国际会议(International Conference on Theoretical

【发表日期】

：

2016年1期

【关键词】

：

coal structure hydroxyl group DFT calculations 

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　　Coal structure is very complicated,and the insights of the macromolecular structure of coal are helpful for improving the efficiency of coal technology.Many molecular models of coal structure have been created to match the observed properties of coal,including elemental distribution,H/C ratio,functional group composition,etc.

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