Servis Michael J, Martinez-Baez Ernesto, Clark Aurora E
Department of Chemistry, Washington State University, Pullman, WA 99164, USA.
Phys Chem Chem Phys. 2020 May 14;22(18):9850-9874. doi: 10.1039/d0cp00164c. Epub 2020 Mar 10.
Complex, multicomponent, solutions have often been studied solely through the lens of specific applications of interest. Yet advances to both simulation methodologies (enhanced sampling, etc.) and analysis techniques (network analysis algorithms and others), are creating a trove of data that reveal transcending characteristics across vast compositional phase space. This perspective discusses technical considerations of the reliable and accurate simulations of complex solutions, followed by the advances to analysis algorithms that elucidate coupling of different length and timescale behavior (hierarchical phenomena). The different manifestations of hierarchical phenomena are presented across an array of solution environments, emphasizing fundamental and ongoing science questions. With a more advanced molecular understanding in hand, a quintessential application (solvent extraction) is discussed, where significant opportunities exist to re-imagine the technical scope of an established technology.
复杂的多组分溶液常常仅从感兴趣的特定应用角度进行研究。然而，模拟方法（增强采样等）和分析技术（网络分析算法等）的进步正在产生大量数据，这些数据揭示了跨越广阔成分相空间的超越性特征。本文讨论了复杂溶液可靠且准确模拟的技术考量，随后介绍了分析算法的进展，这些算法阐明了不同长度和时间尺度行为（层次现象）的耦合。层次现象的不同表现形式在一系列溶液环境中呈现，强调了基础且持续的科学问题。基于更深入的分子理解，本文讨论了一个典型应用（溶剂萃取），在该应用中存在重大机会来重新构想一项成熟技术的技术范围。
