甲基与水溶液中的形寡酸盐结合的平均力潜力
S Caratzoulas1, D G Vlachos, M Tsapatsis
1Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716, USA. cstavros@udel.edu
Journal of the American Chemical Society
|December 15, 2006
概括
像TMA+这样的有机物通过重组水来驱动稳定的酸盐形成与酸盐聚离子. 这种溶剂重组是热力学和动力学稳定的状多酸盐结构的关键.
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
- 超分子化学 超分子化学
背景情况:
- 状的酸盐聚离子在材料科学中很重要.
- 了解离子对相互作用对于控制它们的组合至关重要.
- 溶剂效应显著影响超分子结构的稳定性.
研究的目的:
- 计算状酸多离子-TMA+离子相互作用的平均力潜力.
- 研究水溶液中的溶剂重组和效应.
- 阐明有机在形成稳定的异质网络中的作用.
主要方法:
- 免费能源计算.
- 平均力计算的潜力.
- 对溶剂重组和贡献的分析.
主要成果:
- 有机物,特别是TMA+,在酸盐聚离子周围显著重组溶剂.
- 这种重组有利于形成热力学和动力学稳定的异质网络clathrates.
- 在稳定的状多酸盐离子中溶剂的重组与损失相关.
结论:
- 在稳定状酸盐结构方面,有机起着至关重要的作用,与金属离子不同.
- 观察到的溶剂重组对于形成刚性和稳定的多酸盐酸盐是必不可少的.
- 短暂的,柔软的酸盐产生了更稳定的,硬的状多酸盐结构.
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