| 外电场下SDB基本单元的氢氚取代的热力学研究 |
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| 引用本文： | 温在国,林娟,阮文.外电场下SDB基本单元的氢氚取代的热力学研究[J].井冈山大学学报（自然科学版）,2017(4):18-23. |
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| 作者姓名： | 温在国 林娟 阮文 |
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| 作者单位： | 井冈山大学数理学院, 江西, 吉安 343009,井冈山大学数理学院, 江西, 吉安 343009,井冈山大学数理学院, 江西, 吉安 343009 |
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| 基金项目： | 国家自然科学基金项目（11364023）；江西省教育厅科技研究项目（GJJ160737）；井冈山大学博士科研启动基金（JZB11003）；井冈山大学第六批大学生创新创业训练计划项目（31） |
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| 摘 要： | 采用密度泛函B3P86方法在6-311G基组水平上对聚苯乙烯-二乙烯基苯(Polystyrene-Divinylbenzene SDB)单元结构分子在外场下的结构进行优化。根据热力学原理,研究了外场下SDB分子的氢氚取代反应的热力学性质,计算得到外场下SDB单元结构氢氚取代反应在不同温度下的标准生成自由能函变、反应平衡常数及氢氚反应的平衡压力比。表明T_2(g)+SDB_((H2))(s)→H_2(g)+SDB_((T2))(s)氢氚取代反应随外场的增加,在反应热力学上有利于正向反应的进行。
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| 关 键 词： | 外电场 SDB单元的氢氚取代反应 热力学函数 平衡常数 反应平衡压力比 |
| 收稿时间： | 2017/1/9 0:00:00 |
| 修稿时间： | 2017/3/21 0:00:00 |
THERMODYNAMIC STUDY OF THE HYDROGEN-TRITIUM ISOTOPE SUBSTITUTION FROM POLYSTYRENE-DIVINYLBENZENE MOLECULE UNDER THE EXTERNAL ELECTRIC FIELD |
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| WEN Zai-guo,LIN Juan and RUAN Wen.THERMODYNAMIC STUDY OF THE HYDROGEN-TRITIUM ISOTOPE SUBSTITUTION FROM POLYSTYRENE-DIVINYLBENZENE MOLECULE UNDER THE EXTERNAL ELECTRIC FIELD[J].Journal of Jinggangshan University(Natural Sciences Edition),2017(4):18-23. |
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| Authors: | WEN Zai-guo LIN Juan and RUAN Wen |
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| Institution: | School of Mathematics and Physics, Jinggangshan University, Ji''an, Jiangxi 343009, China,School of Mathematics and Physics, Jinggangshan University, Ji''an, Jiangxi 343009, China and School of Mathematics and Physics, Jinggangshan University, Ji''an, Jiangxi 343009, China |
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| Abstract: | The paper makes a contribution to thermodynamic study for the hydrogen-tritium isotope substitution from polystyrene-divinylbenzene (SDB) molecule under the external electric field by means of the density function theory (DFT) B3P86 method at 6-311G base level. The thermodynamic functions are calculated under different temperatures and different intense external electric fields. The standard formed thermodynamic functions, the equilibrium constants and the equilibrium press ratios of Tritium and Hydrogen for SDB molecules under different temperatures and different intense external electric fields have been worked out by the thermodynamic method. The calculation results show that it is propitious to the substituent reaction of T2(g)+SDB(H2)(s)→H2(g)+SDB(T2)(s) along with the increase of intense electric fields under fixed temperature. |
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| Keywords: | external electric field substituent reaction of Hydrogen-Tritium for SDB molecule thermodynamic functions equilibrium constants equilibrium press ratios |
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