Interfacial water from molecular to mesoscopic scale and its relation to tunable hydrophobicity

弗吉尼亚联邦的Alenka Luzar得到了理论和计算化学计划的支持，使用统计力学方法进行研究，以详细了解水体系中的疏水现象。 本研究的目的是提供一个分子的观点，控制水界面的热力学和动力学性质的因素。感兴趣的具体领域包括外部电场的影响及其与电润湿的关系，溶解气体在纳米受限空间中的作用，以及表面纹理的影响及其与超疏水性的关系。 该研究在分子和粗粒度水平上结合了统计力学的理论和模拟技术。 在纳米尺度上控制和操纵水的性质有可能对基础科学和技术产生广泛的影响。 正在开发的方法将对化学以外的学科产生影响，如材料科学，工程和生物学。PI正在为软物质的本科荣誉学生开发一门新课程，以培养更广泛的凝聚态化学学生基础。

Alenka Luzar of Virginia Commonwealth is supported by the Theoretical and Computational Chemistry Program to perform research using statistical mechanical methods to gain a detailed understanding of hydrophobic phenomena in aqueous systems. The goal of this research is to provide a molecular view of the factors that control water interfacial thermodynamic and kinetic properties. Specific areas of interest include the effects of external electric fields and their relation to electrowetting, the role of dissolved gases in nanoconfined spaces, and the influence of surface texture and its relation to superhydrophobicity. The research uses a combination of theory and simulation techniques in statistical mechanics on a molecular and coarse-grained level. Control and manipulation of water properties at the nanoscale has the potential for broad impact in basic science and technology. The methods under development will have impact on disciplines beyond chemistry such as materials science, engineering and biology. The PI is developing a new course for undergraduate honors students on Soft Matter to train a broader base of students in condensed matter chemistry.