Multi-Scale Simulation of Droplets on Solid Surfaces: Superhydrophobicity and Superspreading

固体表面上液滴的多尺度模拟：超疏水性和超级扩散

• 批准号: 0730987
• 负责人: Kristen Fichthorn
• 金额: $ 31.29万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-09-01 至 2011-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0730987&HistoricalAwards=false
• 关键词: Multi; Scale; Simulation; Droplets; Solid

ABSTRACTProposal Number: CBET- 07300987Principal Investigator: Kristen A. FichthornUniversity/Institution: Pennsylvania State Univ.Title: Multi-Scale Simulation of Droplets on Solid Surfaces:Super-hydrophobicity and Super-spreadingThis project consists of an investigation of the spreading of liquid drops on solid substrates using molecular-dynamics (MD) simulations and hybrid MD and continuum computations. These studies address three major challenges in understanding spreading and capillary flows: (1) Understanding mechanisms of surfactant-mediated spreading; (2) Elucidating mechanisms of Super-hydrophobicity on rough and patterned surfaces and; (3) Developing a simulation methodology that incorporates the vast temporal and spatial scales involved in spreading, ranging from molecular-level kinetic mechanisms operating at the contact line to macroscopic hydrodynamic mechanisms. The MD simulations will be beneficial in unlocking important molecular details, while the hybrid model will allow insight into the interplay between molecular and hydrodynamic mechanisms that drive spreading.Intellectual Merit: Droplet spreading on solid surfaces plays an important role in numerous industrial applications, such as coating, painting, spraying, molding, fiber manufacturing, and Micro-fluidics, as well as in biological applications, such as surfactant replacement therapy. Most theoretical studies in this area have employed continuum models that lack microscopic details at the moving contact line. The MD simulations will furnish molecular-level details important for understanding surfactant-mediated spreading and super-hydrophobicity. These details are important in the choice or design of surfactant molecules and the effective creation of hydrophobic surfaces. The proposed research also addresses a clear challenge in this area: The development of a simulation methodology that incorporates the vast temporal and spatial scales, ranging from large-scale convection to molecular details at the contact line. Development of a multi-scale simulation method will allow us to fully capture the intricate interplay between microscopic processes and macroscopic events in spreading and other surface involving moving three-phase contact lines.Broader Impacts: In addition to graduate student and postdoctoral training and the involvement of undergraduate students in computational research, aspects of the proposed research will be incorporated into a graduate course on interfacial transport phenomena. Professors Borhan and Fichthorn will team-teach a graduate course on computational methods to introduce students to multi-scale modeling and the hybrid MD-continuum method. Finally, the PIs will advance the state of the art in multi-scale modeling and understanding of interfacial transport by organizing a symposium on wetting and capillary phenomena at the 6th International Conference on Interdisciplinary Transport Phenomena.

摘要提案编号：CBET- 07300987 首席研究员：Kristen A. Fichthorn 大学/机构：宾夕法尼亚州立大学 标题：固体表面上液滴的多尺度模拟：超疏水性和超扩散该项目包括使用分子动力学研究液滴在固体基底上的扩散 (MD) 模拟以及混合 MD 和连续介质计算。这些研究解决了理解扩散和毛细管流动的三个主要挑战：（1）理解表面活性剂介导的扩散机制； (2) 阐明粗糙和图案表面的超疏水性机制； (3) 开发一种模拟方法，该方法结合了传播所涉及的广阔的时间和空间尺度，范围从在接触线运行的分子级动力学机制到宏观流体动力学机制。 MD 模拟将有利于解锁重要的分子细节，而混合模型将有助于深入了解驱动扩散的分子和流体动力学机制之间的相互作用。 智力优点：固体表面上的液滴扩散在许多工业应用中发挥着重要作用，例如涂层、喷漆、喷涂、成型、纤维制造和微流体，以及生物应用，例如 表面活性剂替代疗法。该领域的大多数理论研究都采用连续介质模型，缺乏移动接触线的微观细节。 MD模拟将提供分子水平的细节，对于理解表面活性剂介导的铺展和超疏水性非常重要。这些细节对于表面活性剂分子的选择或设计以及疏水表面的有效创建非常重要。拟议的研究还解决了该领域的一个明显挑战：开发一种模拟方法，该方法融合了广阔的时间和空间尺度，从大规模对流到接触线处的分子细节。多尺度模拟方法的开发将使我们能够充分捕捉扩散和其他涉及移动三相接触线的表面中微观过程和宏观事件之间复杂的相互作用。更广泛的影响：除了研究生和博士后培训以及本科生参与计算研究之外，拟议研究的各个方面将被纳入界面传输现象的研究生课程中。 Borhan 和 Fichthorn 教授将合作教授计算方法研究生课程，向学生介绍多尺度建模和混合 MD 连续介质方法。最后，PI 将通过在第六届跨学科传输现象国际会议上组织关于润湿和毛细管现象的研讨会，推进多尺度建模和对界面传输的理解的最新技术。