外加能量场对煤中有机硫结构特性影响规律的密度泛函研究

J4 ›› 2015, Vol. 32 ›› Issue (2): 137-143.

外加能量场对煤中有机硫结构特性影响规律的密度泛函研究

杜传梅,高山,王飞帆

安徽理工大学土木建筑学院，安徽淮南232001

收稿日期:2014-06-16 修回日期:2014-10-28 出版日期:2015-03-28 发布日期:2015-03-17
通讯作者: 杜传梅(1971-)，女，博士，副教授，主要从事建筑环境与能源应用工程教学与研究工作。 E-mail:ducm1997@126.com
基金资助:
国家重点基础研究发展计划973（2012CB214900）、土木工程省级示范专业经费资助项目、2011年安徽省建设行业科学技术计划项目（2011YF-04）、2011年中国煤炭工业协会基金项目（MTK2011-450）、2013年国家自然科学基金面上项目（51374014）

Density-functional study on Influence Regularity of the External Energy Fields to the Organic Sulfur Structural Characteristics in Coal

DU Chuan-mei,Gao-shan,Wang Fei-fan

School of Civil Engineering and Architecture, Anhui University of Science and Technology，Huainan 232001，China

Received:2014-06-16 Revised:2014-10-28 Published:2015-03-28 Online:2015-03-17

摘要/Abstract

摘要：

为分析煤中有机硫结构对微波的响应规律,采用密度泛函理论研究了煤中典型含硫模型化合物含硫键在不同外加能量场作用下的变化规律和断键特点,进一步理解微波脱硫的机理。结果表明外电场的加入使分子的活性和极性增加,分子中的S-S和C-S键长随外加电场的增强而增大,各基团的谐振频率随外加电场的增强而减小，振动光谱强度也有所变化。因此，作为煤中的有机含硫结构在微波脱硫过程中,需要考虑外加能量场导致分子活性及极性等变化的影响。

关键词: 密度泛函, 微波脱硫, 含硫模型化合物, 分子活性及极性

Abstract:

In order to analyze the response regularity of the organic sulfur structure in coal to microwave, the change rule and bond broken characteristics of the sulfur bond in several typical sulfur model compounds in coal were studied under the different external energy fields using the density functional theory simulation, thus it can make us understand the microwave sulfur removal mechanism furtherly. The results show that the molecular activity and polarity increase for the electric dipole moment increasing with the electric field. The bond length of S-S and C-S in molecular increase with the electric field heightening, the resonance frequency of the each group decrease with the increase of applied electric field, the vibration spectrum intensity also change. It need to consider the changing influence of the molecular activity and polarity of the organic sulfur structure in coal which the external electron fields lead to during the microwave desulfurization process.

Key words: density-functional, microwave desulfurization, the sulfur model compounds, molecular activity and polarity

中图分类号:

0646.8

杜传梅,高山,王飞帆. 外加能量场对煤中有机硫结构特性影响规律的密度泛函研究[J]. J4, 2015, 32(2): 137-143.

DU Chuan-mei,Gao-shan,Wang Fei-fan. Density-functional study on Influence Regularity of the External Energy Fields to the Organic Sulfur Structural Characteristics in Coal[J]. J4, 2015, 32(2): 137-143.

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