| 超临界水的分子动力学模拟 |
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| 引用本文： | 周健,陆小华,王延儒,时钧. 超临界水的分子动力学模拟[J]. 物理化学学报, 1999, 15(11): 1017-1022. DOI: 10.3866/PKU.WHXB19991112 |
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| 作者姓名： | 周健 陆小华 王延儒 时钧 |
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| 作者单位： | Nanjing University of Chemical Technology,Nnjing 210009 |
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| 基金项目： | 江苏省自然科学基金!资助项目(BK97124) |
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| 摘 要： | 采用分子动力学(MD)模拟的方法对超临界条件下水的结构及扩散性质进行了研究.模拟结果表明超临界条件下水分子之间的氢键作用明显减弱,分子极性大大降低.扩散性质与常温下相比,其大小约上升了两个数量级.
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| 关 键 词： | 超临界水 超临界水氧化法(SCWO) 分子动力学(MD) 分子模拟 |
| 收稿时间： | 1999-01-11 |
| 修稿时间： | 1999-04-19 |
Molecular Dynamics Simulation of Supercritical Water |
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| Zhou Jian,Lu Xiaohua,Wang Yanru,Shi Jun. Molecular Dynamics Simulation of Supercritical Water[J]. Acta Physico-Chimica Sinica, 1999, 15(11): 1017-1022. DOI: 10.3866/PKU.WHXB19991112 |
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| Authors: | Zhou Jian Lu Xiaohua Wang Yanru Shi Jun |
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| Affiliation: | Nanjing University of Chemical Technology,Nnjing 210009 |
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| Abstract: | The hydrogen bond structure and diffusion behavior of water at supercritical states were investigated by MD simulation.A great number of new simulation data of radial distribution functions,hydrogen bond structures and diffusion properties of supercritical water were obtained.The hydrogen bond interaction between supercritical water molecules decreases dramatically whereas the diffusion properties of supercritical water increase by two orders of magnitude. |
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| Keywords: | Supercritical water Super critical water oxidation(SCWO) Molecular dynamics(MD) Molecular simulation |
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