UNS: Molecular Modeling of Wetting and Dewetting Transitions on Nanotextured Surfaces

UNS：纳米纹理表面润湿和反润湿转变的分子建模

• 批准号: 1511437
• 负责人: Amish Patel
• 金额: $ 33.52万
• 依托单位: University of Pennsylvania
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-06-01 至 2019-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1511437&HistoricalAwards=false
• 关键词: UNS; Molecular; Modeling; Wetting; Dewetting

1511437 - PatelSurface roughness or texture can amplify the desirable properties of hydrophobic or "water-hating" surfaces. Such superhydrophobic surfaces have numerous applications due to their ability to repel water, to be self-cleaning, and to resist the formation of biofilms. However, the widespread adoption of these revolutionary materials has been thwarted by the fact that superhydrophobicity is fragile, and can be destroyed if water penetrates the surface texture. Thus, fully realizing the promise of these materials requires strategies to stabilize the fragile superhydrophobic state. The work proposed here will employ specialized molecular simulation methods to improve understanding of the connection between surface topography and the stability of the superhydrophobic state, and transform the ability to design robust superhydrophobic surfaces.The proposed work seeks to establish an understanding of how the thermodynamics of wetting-dewetting transitions on nanotextured surfaces are affected by the morphology of the surface nanotexture, and to use this understanding to inform the design of robust superhydrophobic and superoleophobic surfaces. Although wetting-dewetting transitions on textured surfaces have been studied extensively using macroscopic interfacial thermodynamics, a fundamental understanding of how such transitions are affected by collective water density fluctuations is missing. Our work promises to break new ground by using molecular simulations to characterize the free energetics of such wetting-dewetting transitions on nanotextured surfaces, the corresponding mechanistic pathways, and their dependence on external conditions such as pressure. The results of the work could also shed light on other phenomena where wetting-dewetting transitions on nanotextured surfaces are important, e.g., heterogeneous nucleation of bubbles and contact line pinning. By uncovering the fundamental connection between surface nanotexture and the stability of the superhydrophobic Cassie state, the proposed work has the potential to inform the rational design of robust superhydrophobic and superoleophobic surfaces, and bring about a transformative effect on the use of these materials in real-world applications that range from self-cleaning paints and coatings to water-repellent automobile windshields, and ice-resistant coatings for airplane wings and solar cells. The proposed work will lead to the training of a doctoral student and will also facilitate the mentoring of under-represented minority and undergraduate students by the PI. The findings of this project will also serve as the basis for augmenting a new course being developed by the PI at the University of Pennsylvania.

1511437 -髌骨表面粗糙度或纹理可以放大疏水或“憎水”表面的理想特性。这种超疏水表面由于其排斥水、自清洁和抵抗生物膜形成的能力而具有许多应用。然而，这些革命性材料的广泛采用受到了阻碍，因为超疏水性是脆弱的，如果水渗透到表面纹理中，就会被破坏。因此，充分实现这些材料的承诺需要稳定脆弱的超疏水状态的策略。本文提出的工作将采用专门的分子模拟方法来提高对表面形貌和超疏水状态稳定性之间联系的理解，并转变设计鲁棒超疏水表面的能力。拟议的工作旨在建立对纳米织构表面上润湿-去湿转变热力学如何受到表面纳米织构形态影响的理解，并利用这种理解来设计坚固的超疏水和超疏油表面。尽管人们已经使用宏观界面热力学对纹理表面上的润湿-去湿转变进行了广泛的研究，但人们对这种转变如何受到集体水密度波动的影响还缺乏基本的了解。我们的工作有望通过使用分子模拟来表征纳米织构表面上的这种润湿-去湿转变的自由能，相应的机械途径及其对外部条件（如压力）的依赖性，从而开辟新的天地。这项工作的结果也可以揭示纳米纹理表面上的润湿-去湿转变很重要的其他现象，例如，气泡的异质成核和接触线钉扎。通过揭示表面纳米纹理与超疏水Cassie状态稳定性之间的基本联系，所提出的工作有可能为稳健的超疏水和超疏油表面的合理设计提供信息，并对这些材料在现实世界中的应用带来变革性影响，从自清洁油漆和涂料到防水汽车挡风玻璃，以及飞机机翼和太阳能电池的防冰涂层。拟议的工作将导致一名博士生的培训，也将促进由PI指导代表性不足的少数民族和本科生。该项目的研究结果也将作为基础，以扩大一个新的课程正在开发的PI在宾夕法尼亚大学。

项目成果

Sparse sampling of water density fluctuations near liquid-vapor coexistence

液汽共存附近水密度波动的稀疏采样

• DOI: 10.1080/08927022.2018.1457218
• 发表时间: 2017
• 期刊: Molecular Simulation
• 影响因子: 2.1
• 作者: Xi, Erte;Marks, Sean M.;Fialoke, Suruchi;Patel, Amish J.
• 通讯作者: Patel, Amish J.

Hydrophobicity of proteins and nanostructured solutes is governed by topographical and chemical context

• DOI: 10.1073/pnas.1700092114
• 发表时间: 2017-11
• 期刊: Proceedings of the National Academy of Sciences
• 作者: E. Xi;V. Venkateshwaran;Lijuan Li;Nicholas B Rego;Amish J. Patel;S. Garde

Characterizing Solvent Density Fluctuations in Dynamical Observation Volumes

表征动态观察体积中的溶剂密度波动

• DOI: 10.1021/acs.jpcb.8b11423
• 发表时间: 2019
• 期刊: The Journal of Physical Chemistry B
• 作者: Jiang, Zhitong;Remsing, Richard C.;Rego, Nicholas B.;Patel, Amish J.
• 通讯作者: Patel, Amish J.