| 煤热化学性质的量子化学研究 |
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| 引用本文： | 王宝俊,凌丽霞,章日光,谢克昌.煤热化学性质的量子化学研究[J].煤炭学报,2009,34(9):1239-1243. |
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| 作者姓名： | 王宝俊 凌丽霞 章日光 谢克昌 |
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| 作者单位： | 太原理工大学 煤科学与技术教育部和山西省重点实验室， 山西 太原，030024 |
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| 基金项目： | 国家重点基础研究发展计划(973)基金资助项目(2005CB221203);;国家自然科学基金资助项目(20576087,20776093,50534070);;山西省自然科学基金资助项目(2006011022) |
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| 摘 要： | 针对不同煤阶的典型煤种褐煤、次烟煤、高挥发分烟煤、低挥发分烟煤和无烟煤，构建了9种分子结构模型，采用量子化学密度泛函计算方法，研究了煤的稳定性、发热量和燃烧反应热力学函数等热化学性质.结果显示，煤大分子在含碳量为85%附近具有较低的单位结合能、较高的发热量和反应活性.
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| 关 键 词： | 煤 热化学 量子化学计算 分子结构模型 |
| 收稿时间： | 2008-10-11 |
Quantum chemistry calculation on thermochemical properties of coal |
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| WANG Bao-jun,LING Li-xia,ZHANG Ri-guang,XIE Ke-chang.Quantum chemistry calculation on thermochemical properties of coal[J].Journal of China Coal Society,2009,34(9):1239-1243. |
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| Authors: | WANG Bao-jun LING Li-xia ZHANG Ri-guang XIE Ke-chang |
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| Affiliation: | Key Laboratory of Coal Science and Technology;Ministry of Education and Shanxi Province;Taiyuan University of Technolgy;Taiyuan 030024;China |
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| Abstract: | Nine types of molecular structure models for typical coals at different ranks were constructed,which were lignite,sub-bituminous,high volatile bituminous,low volatile bituminous and anthracite.By using density functional method of quantum chemistry,the thermochemical properties of coal,such as the stability,calorific power and thermodynamic functions of combustion reaction were calculated based on these structure models.The results show that coal macromolecule with carbon content about 85% has lower unit bi... |
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| Keywords: | coal thermochemistry quantum chemistry calculation molecular structure model |
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