| 碳纳米管吸附特性的分子模拟研究简 |
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| 引用本文： | 吴文胜,李志伟,郝向英.碳纳米管吸附特性的分子模拟研究简[J].安徽农业科学,2013(21):8832-8836,8876. |
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| 作者姓名： | 吴文胜 李志伟 郝向英 |
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| 作者单位： | [1]广东省肇庆学院化学化工学院,广东肇庆526061 [2]华南理工大学,广东广州510641 |
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| 基金项目： | 广东省自然科学基金项目（No.10452606101004869）;广东省高等学校高层次人才项目（No.503031）;肇庆市科技创新计划项目（No.2012G12）;肇庆市科技计划项目（N0.2010C001）. |
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| 摘 要： | 碳纳米管是一种重要的一维纳米材料，具有许多独特的力学、电学和化学性质。碳纳米管的吸附特性一直是碳纳米管领域研究的一个热点。碳纳米管特性的分子模拟研究主要有2种方法，一种是密度泛函理论方法，另一种是分子动力学模拟方法。该研究对碳纳米管的结构特征进行了介绍，重点对碳纳米管吸附特性的密度泛函理论研究和分子动力学模拟研究进展进行了综述，同时简要介绍了密度泛函理论和分子动力学模拟这2种分子模拟，展望了分子模拟研究方法在碳纳米管吸附特性研究方面的发展方向。
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| 关 键 词： | 碳纳米管 吸附特性 分子模拟 密度泛函理论 分子动力学模拟 |
Molecular Simulation Study of Adsorption Properties of Carbon Nanotube |
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| Institution: | WU Wen.sheng et al ( College of Chemistry and Chemical Engineering, Zhaoqing University, Zhaoqing, Guangdong 526061 ) |
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| Abstract: | Carbon nanotube（CNT） is a kind of important one-dimensional nanomaterials, presenting unique mechanical, electrical and chemical properties, such as the adsorption properties of carbon nanotube is a hot topic in carbon nanotube research. Currently there are two main types of research methods in carbon nanotube properties of molecular simulation. One is based on density functional theory and the other is based on molecular dynamics ,＇simulation. Some structural properties of carbon nanotube were introduced. In particular, an overview of the most recent progress of the study of carbon nanotube adsorption properties of the density functional theory and molecular dynamics simulation was given, and the density functional theory and molecular dynamics simulation were briefly introduced. Finally, the prospect of molecular simulation method in the study on adsorption properties of carbon nanotube was forecasted. |
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| Keywords: | Carbon nanotube Adsorption properties Molecular simulation Density functional theory Molecular dynamics simulation |
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