| 二氧化钛(金红石)和六钛酸钾晶体的分子动力学模拟 |
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| 引用本文： | 朱宇,王俊,陆小华,王延儒,时钧. 二氧化钛(金红石)和六钛酸钾晶体的分子动力学模拟[J]. 中国化学工程学报, 2003, 11(2): 170-174 |
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| 作者姓名： | 朱宇 王俊 陆小华 王延儒 时钧 |
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| 作者单位： | DepartmentofChemicalEngineering,NanjingUniversityofTechnology,Nanjing210009,China |
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| 基金项目： | 江苏省自然科学基金，国家自然科学基金，国家自然科学基金 |
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| 摘 要： | This paper presents the results of molecular dynamics (MD)simulation on the rutile titanium dioxide and potassium hexatitanate (K2O6TiO2 or K2Ti6O13) crystal,The interaction of atoms is described by two-body central force interatomic potential ,which inludes Coulombic term ,Gilbert-type repulsion term,van der Waals term and Morse-type potential,The optimized crystal structure of rutile TiO2 is in very good agreement with the experimental data in the literature,The present MD simulation also gives several physical properties,including volume thermal expansivity and elstic bulk modulus.
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| 关 键 词： | 氧化钛 金红石 六钛酸钾晶体 分子动力学模拟 |
| 修稿时间： | |
Molecular Dynamics Simulation of Rutile TiO2 and Potassium Hexatitanate (K2Ti6O13) Crystal |
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| ZHU Yu,WANG Jun,LU Xiaohua,WANG Yanru,SHI Jun. Molecular Dynamics Simulation of Rutile TiO2 and Potassium Hexatitanate (K2Ti6O13) Crystal[J]. Chinese Journal of Chemical Engineering, 2003, 11(2): 170-174 |
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| Authors: | ZHU Yu WANG Jun LU Xiaohua WANG Yanru SHI Jun |
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| Affiliation: | Department of Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China;Department of Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China;Department of Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China;Department of Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China;Department of Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China |
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| Abstract: | This paper presents the results of molecular dynamics (MD) simulation on the rutile |
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| Keywords: | molecular dynamics molecular simulation titanium dioxide rutile potassium hexatitanate |
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