在碳纳米管中自发形成一维的气水合物
Wenhui Zhao1, Lu Wang, Jaeil Bai
1Department of Materials Science and Engineering, University of Science and Technology of China , Hefei, Anhui 230026, China.
Journal of the American Chemical Society
|June 3, 2014
概括
研究人员观察到碳纳米管内形成准一维的气水合物. 这些纳米管将分子限制在一个电线中,与传统的3D水合物不同.
科学领域:
- 材料科学 材料科学 材料科学
- 物理化学 物理化学
- 纳米技术 纳米技术
背景情况:
- 传统的气体水合物与孤立的客分子形成3D结构.
- 将客分子限制在纳米结构内,可以改变水合物质的特性.
- 碳纳米管为研究受限系统提供了独特的纳米通道.
研究的目的:
- 调查在单壁碳纳米管 (SW-CNTs) 内自发形成准一维 (Q1D) 气水合物.
- 描述不同SW-CNT直径内的受限分子的结构和动态.
- 为了比较Q1D水合物形成与传统的3D气体水合物.
主要方法:
- 用分子动力学模拟来模拟SW-CNTs中封闭的气.
- 对于直径在1至1.3纳米的SW-CNT,在接近环境温度下进行了模拟.
- 分析的重点是分子的排列及其在纳米管中的扩散动态.
主要成果:
- 在SW-CNT中观察到Q1D水合物的自发形成,形成一个"分子线".
- 特定的SW-CNT基拉性 ((15,0), (16,0), (17,0)) 偏好不同的水合物结构 (六边形,七边形,八边形),客分子占用率不同.
- 线在六边形/七边形结构中表现出类似固体的行为 (低扩散),在八边形结构中表现出类似液体的行为 (高扩散).
结论:
- SW-CNTs可以模拟形成具有独特结构和动态特性的新型Q1D水合物.
- 纳米管的直径和性决定了水合物结构和受限的相位行为.
- 这项工作提供了关于纳米级能源储存和运输相关的局限相位行为的见解.
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