中相可能在石的核和多态选择中发挥作用吗?
Abhinaw Kumar1, Andrew H Nguyen1, Rita Okumu2
1Department of Chemistry , The University of Utah , 315 South 1400 East , Salt Lake City , Utah 84112-0850 , United States.
Journal of the American Chemical Society
|November 1, 2018
概括
发现以前未被理解的转移稳定中相有助于化晶体核和多态选择. 这些中间结构降低了能量障碍,指导了材料科学中特定的岩结构的形成.
科学领域:
- 材料科学
- 化学工程
- 计算化学
背景情况:
- 石和中孔是催化,气体储存和分离的关键多孔材料.
- 结构指导剂 (SDA) 控制着石晶体的形成,但它们在核和多态选择中的确切作用尚未完全理解.
- 半孔形成是由液晶半相形成的,这表明类似的现象可能会影响石的合成.
研究的目的:
- 通过分子动力学模拟,研究石晶体核和多态选择中的转移稳定中相的作用.
- 探索包括SDA和支持四坐标晶体的网络前 (T) 的模型系统的相位行为.
主要方法:
- 由于缺乏自发化的有效潜力,采用了简化模型的分子动力学模拟.
- 研究了SDA和网络前T的混合相图.
- 分析了包括sigma-2 (SGT) 在内的各种热岩结构的核化途径.
主要成果:
- 模型系统产生了一个复杂的相位图,包括sII酸盐和至少六种化物.
- 介质相没有促进西格玛-2 (SGT) 的核化.
- 其他5种被研究的化石的核化得到了转移性中相的显著帮助,这减少了核化障碍和指导的多态选择.
结论:
- 转移稳定的中相在促进某些石的核和多态选择方面发挥着关键作用.
- 这些发现得到了酸盐-SDA混合物的实验证据的支持,突出显示了酸盐合成中介相的重要性.
- 这项研究提供了一个计算框架,用于理解SDA模板式的热岩形成.
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