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高硫焦煤大分子结构模型的计算机辅助设计1102剖析

高硫焦煤大分子结构模型的构建

杨彦成1,陶秀祥1,2,许宁1

(1.中国矿业大学化工学院,江苏徐州221116; 2.中国矿业大学煤炭加工与高效洁净利用教育部重点实验室,江苏徐州

221116)

摘要:为了解和掌握煤炭微波脱硫过程中硫的化学形态变化及其迁移机理,需要对所用高硫煤进行大分子结构建模。本文以一种高硫焦煤为研究对象,通过元素分析,初步了解煤中各种元素的相对含量,并计算氢碳比;通过对傅立叶红外光谱的分段拟合,初步定量分析部分影响煤炭大分子结构的官能团,并依此计算芳氢率、芳碳率等煤炭大分子结构参数;通过X射线光电子能谱分析,确定煤中硫元素的存在形式及相对含量。最后利用计算机辅助分子设计(CAMD)技术构建高硫焦煤的大分子结构模型,并对其进行初步的构型优化及设计评价。

关键词:高硫焦煤FTIR XPS 大分子结构模型计算机辅助分子设计

中图分类号:TQ530 文献标识码:A

Model construction of the Macromolecular structure of

high-sulfur coke coal

YANGYan-cheng1,TAO Xiuxiang1,2,XU Ning1

( School of Chemistry Engineering & Technology, China University of Mining & Technology, Xuzhou 221116, China 2. China University of Mining & Technology, Key Laboratory of Coal Processing & Efficient Utilization,Ministry of Education, Xuzhou 221116, China)

Abstract:It is important for studying into the change of chemical forms and transmission mechanism of sulfur in coal during microwave desulfurization to perform the model construction of macro-molecular structure of high-sulfur coke coal. The relative contents of elements in coal and H/C was obtained via ultimate analyses of the coal. Appropriate quantitative analysis of the function groups that decided the macro-molecular structure of the coal was performed by FTIR analysis, and part of structural parameters was figured out. Based on the analyses of XPS, the existing forms and relative contents of sulfur in the coal were illustrated. According to above analysis and calculation, the model construction of macro-molecular structure of high-sulfur coking coal was carried out by computer-aided molecular design technology, simultaneously, the model was optimized based on energy minimized criterion and the appraisal followed up.

Key words: high-sulfur coking coal; FTIR; XPS; macro-molecular structure model; computer-aided molecular design

由于煤炭组成的复杂性与非均匀性,对于煤炭的研究长期停留在煤的表观性质及煤与其他物质作用的宏观现象上。为了进一步解释煤炭的特性,必须对煤炭的结构进行深入的研究,这也使得煤炭结构的研究成为煤化学研究的核心问题[1,2]。可以肯定,从分子水平认识煤的组成和结构,从微观机理探究煤炭大分子在不同条件下的化学变化与化学行为将成为煤化学研究的发展方向[3-6]。而随着计算机技术的发展,特别是计算机辅助设计技术及量子化学计算理论的发展,煤结构的研究也全面进入了