RII Track-4:NSF: Enhanced Multiscale Approaches for Simulations of Multicomponent Fluids with Complex Interfaces using Fluctuating Hydrodynamics

许多天然和合成材料包含不同成分之间的界面。典型的例子是乳剂和泡沫，它们存在于一系列消费品中，如食品、化妆品和药品。界面在细胞和组织等生命系统中也发挥着核心作用。在柔软、可变形的材料中，界面可以对相对较弱的力做出反应，这种反应也可以由热波动触发。了解波动软界面的行为不仅对基础科学很重要，而且对改进产品配方和功能材料的设计也很重要。然而，复杂界面的计算建模仍然具有挑战性，因为必须考虑广泛的长度和时间尺度。该项目旨在开发计算方法，使嵌入的大分子或纳米颗粒能够模拟复杂的界面。这项工作将与劳伦斯伯克利国家实验室的计算科学和工程中心合作进行。PI和一名研究生将利用国家能源研究科学计算中心(NERSC)的Leadance级超级计算设施来开发先进的计算方法，并对多组分液体中的复杂界面进行大规模模拟。Track-4奖学金将使PI能够建立长期的合作和新的专业知识，这将增强克莱姆森大学的研究和教学能力。RII Track-4奖支持开发软界面为主的材料中波动流体动力学的多尺度模拟方法。在微米和纳米尺度上，热涨落可以对软界面主导材料的生长和输运特性产生显著影响。这些影响仍然没有被完全理解，并对当前的模拟方法提出了挑战。该项目旨在开发中尺度计算方法，使研究具有复杂界面的多组分流体中的热波动成为可能。PI试图在波动格子Boltzmann方法中实现非均相粒子-流体相互作用，这将使研究两亲性大分子在流体-流体界面上的自组织成为可能。在对劳伦斯伯克利国家实验室(LBNL)的两次延长的夏季访问期间，PI和一名研究生将与计算科学与工程中心(CCSE)的工作人员合作，推动波动流体动力学(FHD)的发展。该团队将利用国家能源研究科学计算中心(NERSC)的尖端计算平台和服务，开发、测试和验证多组分FHD和格子Boltzmann方法中非均质颗粒-流体相互作用的新算法。通过FHD方法和代码框架的共同推进，PI小组将与LBNL建立长期合作伙伴关系，这将为复杂流体和软界面主导材料中的波动流体动力学研究提供新的方向。在奖学金期间获得的经验将增强PI促进克莱姆森大学和南卡罗来纳州科学计算研究和教育的跨学科倡议的能力。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

Many natural and synthetic materials contain interfaces between different components. Typical examples are emulsions and foams that are present in a range of consumer products such as food, cosmetic, and pharmaceutical products. Interfaces also play a central role in living systems such as cells and tissue. In soft, deformable materials, the interfaces can respond to relatively weak forces and this response can also be triggered by thermal fluctuations. Understanding the behavior of fluctuating soft interfaces is important not only for fundamental science but also for enhanced product formulations and the design of functional materials. However, computational modeling of complex interfaces remains challenging because a wide range of length and time scales have to be considered. This project aims to develop computational approaches that will enable simulations of complex interfaces with embedded macromolecules or nanoparticles. The work will be performed in collaboration with the Center for Computational Sciences and Engineering at Lawrence Berkeley National Laboratory. The PI and a graduate student will leverage the leadership class supercomputing facility at National Energy Research Scientific Computing Center (NERSC) to develop advanced computational methods and perform large-scale simulations of complex interfaces in multicomponent liquids. The Track-4 fellowship will enable the PI to establish long-term collaborations and new expertise that will enhance the research and teaching capacity at Clemson University.This RII Track-4 award supports the development of multiscale simulation methods for fluctuating hydrodynamics in soft interface-dominated materials. At the micro- and nanoscale, thermal fluctuations can have a significant effect on the growth and transport properties of soft interface dominated materials. These effects remain incompletely understood and present a challenge for current simulation methods. The project aims to develop mesoscale computational approaches that will enable investigations of thermal fluctuations in multicomponent fluids with complex interfaces. The PI seeks to implement heterogeneous particle-fluid interactions within the fluctuating lattice Boltzmann method, which will enable investigations of the self-organization of amphiphilic macromolecules at fluid-fluid interfaces. During two extended summer visits to Lawrence Berkeley National Laboratory (LBNL), the PI and one graduate student will work with staff scientists at the Center for Computational Sciences and Engineering (CCSE) and advance the development of fluctuating hydrodynamics (FHD). The team will leverage the leading-edge computing platforms and services at the National Energy Research Scientific Computing Center (NERSC) to develop, test, and validate new algorithms for heterogeneous particle-fluid interactions in multicomponent FHD and lattice Boltzmann methods. Through the joint advancement of FHD approaches and code frameworks, the PI group will establish a long-term partnership with LBNL that will catalyze new directions for studies of fluctuating hydrodynamics in complex fluids and soft interface dominated materials. The experience gained during the fellowship will enhance the PI’s capability to promote cross-disciplinary initiatives to research and education in scientific computing at Clemson University and in the State of South Carolina.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.