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dc.contributor.advisor曹泽星
dc.contributor.author郭娟娟
dc.date.accessioned2016-01-14T02:49:01Z
dc.date.available2016-01-14T02:49:01Z
dc.date.issued2014-02-26 15:31:58.0
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/76969
dc.description.abstract煤炭是我国的主体能源,但煤炭资源总量的40%为低品质煤,针对这部分资源开展计算模拟研究,对煤化学的发展和煤资源提质与优化利用具有积极意义。煤是由多个结构相似的基本结构单元通过桥键连接而成的大分子网状结构的混合物,其分子结构和相关的物理化学性质还不是很清楚。量子化学计算作为原子分子水平上研究复杂体系的理论工具,在煤结构与性质的研究中逐渐获得应用。本文通过密度泛函计算,对几类代表性煤分子的结构、光谱性质、裂解性质和持水性质进行了计算研究,获得的主要结果如下: (1)通过理论计算,预测了四类典型煤模型分子的结构和光谱性质,结合相关的实验表征,构建了一类褐煤的结构模型,计算得到的光谱与实验光谱符合得...
dc.description.abstractCoal is the dominant energy resources in China, but 40% of the total coal resources are the low-rank coals. It is thus highly required for the efficient utilization and upgrading of low-rank coals and the development of coal chemistry to carry out computational simulations on this part of the resources. Generally, coal has a complicated macromolecular network structure consisting of different size...
dc.language.isozh_CN
dc.relation.urihttps://catalog.xmu.edu.cn/opac/openlink.php?strText=40141&doctype=ALL&strSearchType=callno
dc.source.urihttps://etd.xmu.edu.cn/detail.asp?serial=39853
dc.subject煤分子结构
dc.subject光谱性质
dc.subject煤热解
dc.subject持水性质
dc.subject密度泛函计算
dc.subjectMolecular representation of coal
dc.subjectspectroscopic features
dc.subjectpyrolysis of coal
dc.subjectdehydration properties of coals
dc.subjectdensity functional calculations
dc.title煤结构与性质的理论研究
dc.title.alternativeTheoretical Studies of Structures and Properties of Coals
dc.typethesis
dc.date.replied2013-06-06
dc.description.note学位:理学硕士
dc.description.note院系专业:化学化工学院_物理化学(含化学物理)
dc.description.note学号:20520101151580


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