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Understanding freezing behavior in nano-porous materials: Free energy simulation studies and experiment.

机译：了解纳米多孔材料中的冻结行为：自由能模拟研究和实验。

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摘要

Understanding phase behavior in confined systems has the potential to improve the efficiency of a variety of separation processes that use porous materials such as activated carbons, controlled pore glasses, silica xerogels and aerogels, carbon aerogels and zeolites. The effects of the reduced dimensionality and enhanced energetic interactions due to the porous surface have important consequences that can only be captured by molecular level modeling. Novel phase transitions can result (capillary condensation in quasi-one-dimensional systems and orientational ordering transitions in quasi-two-dimensional systems), and often are the cause of the breakdown of macroscopic approaches like Kelvin and Gibbs-Thomson equations based on classical thermodynamics. In this work, the focus is on a free energy method based on Landau theory, and applications of this theory to understand the breakdown of the macroscopic equations, to develop global phase diagrams, and to characterize hexatic phases. Complimentary experimental studies provide supporting evidence for our modeling efforts.
机译：了解受限系统中的相态行为可能会提高使用多孔材料（例如活性炭，受控孔玻璃，二氧化硅干凝胶和气凝胶，碳气凝胶和沸石）的各种分离过程的效率。由于多孔表面而导致的尺寸减小和能量相互作用增强的影响具有重要的后果，这些后果只能通过分子水平建模来捕获。可能会导致出现新的相变（准一维系统中的毛细管凝结和准二维系统中的取向有序转移），并且通常是宏观方法（如基于经典热力学的开尔文和吉布斯-汤姆森方程式）崩溃的原因。在这项工作中，重点是基于Landau理论的自由能方法，以及该理论在理解宏观方程式分解，开发整体相图和表征六方相方面的应用。免费的实验研究为我们的建模工作提供了支持证据。

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