| 酰胺类动力学抑制剂在水合物体系中形成氢键从头计算 |
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| 引用本文： | 殷德宏,任亮,樊栓狮,王金渠.酰胺类动力学抑制剂在水合物体系中形成氢键从头计算[J].大连理工大学学报,2006,46(3):332-334. |
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| 作者姓名： | 殷德宏 任亮 樊栓狮 王金渠 |
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| 作者单位： | 1. 大连理工大学,化工学院,辽宁,大连,116012
2. 中国科学院,广州能源所,广东,广州,510070 |
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| 基金项目： | 中国科学院资助项目;中国科学院知识创新工程项目;国家重点基础研究发展计划(973计划) |
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| 摘 要： | 对含有动力学抑制剂的水合物体系中的氢键，应用量量子化学MP2从头计算方法在6-31G（d）的基组水平上进行几何优化，计算了水分子之间和抑制剂与水分子之间形成的氢键键长、电子密度和相互作用能，从量子化学角度探讨了水合物动力学抑制剂的作用机理．计算结果表明动力学抑制剂与水分子形成的氢键明显强于水分子之间形成的氢键，抑制剂通过与水分子形成氢键阻止了水合物进一步生成．
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| 关 键 词： | 氢键 气体水合物 从头计算 键长 电子密度 相互作用能 |
| 文章编号： | 1000-8608（2006）03-0332-03 |
| 收稿时间： | 2005-04-11 |
| 修稿时间： | 2005-04-112006-03-19 |
Ab initio calculation on hydrogen-bond of system of gas hydrate and kinetics inhibitor of acylamide |
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| YIN De-hong,REN Liang,FAN Shuan-shi,WANG Jin-qu.Ab initio calculation on hydrogen-bond of system of gas hydrate and kinetics inhibitor of acylamide[J].Journal of Dalian University of Technology,2006,46(3):332-334. |
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| Authors: | YIN De-hong REN Liang FAN Shuan-shi WANG Jin-qu |
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| Institution: | 1. School of Chem. Eng., Dalian Univ. of Technoh, Dallan 116012, China; 2. Guangzhou Inst. of Energy Conversion, Chin. Acad. of Sci. , Guangzhou 510070, China |
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| Abstract: | The quantum chemistry method MP2 ab initio calculation is used to optimize the structure of hydrogen-bond in gas hydrate and kinetics inhibitor at the basis set level of 6-31G(d).And hydrogen-bond between H_2O and inhibitor is calculated in bond length,total electron density and interation energy.The effect mechanism of kinetics inhibitor is discussed using quantum chemistry.The result shows that hydrogen-bond between kinetics inhibitor and H_2O is stronger than that between H_2O molecules,so the hydrogen-bond of kinetics inhibitor and H_2O inhibit hydrate from further forming. |
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| Keywords: | hydrogen-bond gas hydrate ab initio calculation bond-length electron density interaction energy |
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