| 分子动力学模拟研究纳米孔道中受限水的自扩散 |
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| 引用本文： | 李慎敏,石金,徐婷.分子动力学模拟研究纳米孔道中受限水的自扩散[J].辽宁师范大学学报(自然科学版),2011,34(3). |
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| 作者姓名： | 李慎敏 石金 徐婷 |
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| 作者单位： | 大连大学环境与化学工程学院,辽宁大连,116622 |
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| 基金项目： | 国家自然科学基金项目(20973027); 辽宁省教育厅高等学校优秀人才支持计划项目(2007R02) |
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| 摘 要： | 利用分子动力学模拟技术考察受限于3种不同材料的纳米孔道(单壁碳管、硼氮管、铁原子孔道)中水分子的静态结构与扩散动力学,计算孔道中水分子沿轴向的自扩散系数Dz,讨论孔道截面尺寸、形状以及组成材料的变化对水分子扩散动力学的影响.结果表明,水分子的轴向自扩散系数随孔道半径的增大而减小,光滑的孔道壁有利于水分子的运输.在3种孔道限制体中,水分子在单壁碳纳米管内的自扩散系数最大.
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| 关 键 词： | 分子动力学模拟 自扩散系数 受限水 纳米孔道 氢键 |
The study on the self-diffusion of water confined in nanotubes by molecular dynamics simulations |
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| LI Shen-min,SHI Jin,XU Ting.The study on the self-diffusion of water confined in nanotubes by molecular dynamics simulations[J].Journal of Liaoning Normal University(Natural Science Edition),2011,34(3). |
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| Authors: | LI Shen-min SHI Jin XU Ting |
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| Institution: | LI Shen-min,SHI Jin,XU Ting(Liaoning Key Laboratory of Bio-organic Chemistry,Dalian University,Dalian 116622,China) |
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| Abstract: | The structures and dynamics of water confined in three nanotubes(single-wall carbon nanotube,boron nitride nanotube,iron-atom nanotube) were studied by molecular dynamics simulation.The self-diffusion coefficient for water along Z-axis(Dz) is calculated.The effect of the sizes and shapes of nanotube as well as the material of tube-wall on the water transport were discussed.The results show that Dz decreases as the radius of tube increases,while the more smooth the tube-wall,the faster water moves inside the... |
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| Keywords: | molecular dynamics simulations self-diffusion coefficient confined water nanotube hydrogen bond |
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