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。典型的实例是存在于一系列消费品如食品、化妆品和药品中的乳液和泡沫。界面在生命系统中也起着核心作用，如细胞和组织。在柔软的可变形材料中，界面可以对相对较弱的力做出响应，并且这种响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，而且对增强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，以模拟嵌入大分子或纳米颗粒的复杂界面。这项工作将与劳伦斯伯克利国家实验室的计算科学与工程中心合作进行。PI和一名研究生将利用国家能源研究科学计算中心（NERSC）的领导级超级计算设施，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能够建立长期合作和新的专业知识，这将提高克莱姆森大学的研究和教学能力。该RII Track-4奖支持软界面主导材料中波动流体力学的多尺度模拟方法的发展。在微米和纳米尺度下，热涨落可以对软界面主导材料的生长和输运性质产生显著影响。这些影响仍然不完全理解，目前的模拟方法提出了挑战。该项目的目的是发展中尺度计算方法，使调查的多组分流体的复杂界面的热波动。PI试图在波动晶格玻尔兹曼方法中实现异质粒子-流体相互作用，这将使两亲性大分子在流体-流体界面处的自组织研究成为可能。在两个延长夏季访问劳伦斯伯克利国家实验室（LBNL），PI和一名研究生将与计算科学与工程中心（CCSE）的工作人员科学家合作，并推进波动流体力学（FHD）的发展。该团队将利用国家能源研究科学计算中心（NERSC）的领先计算平台和服务，开发，测试和验证多组分FHD和格子Boltzmann方法中异质粒子-流体相互作用的新算法。通过FHD方法和代码框架的联合推进，PI小组将与LBNL建立长期合作伙伴关系，这将促进复杂流体和软界面主导材料中波动流体力学研究的新方向。在奖学金期间获得的经验将提高PI的能力，以促进跨学科的倡议，研究和教育在克莱姆森大学和南卡罗来纳州的科学计算。这个奖项反映了NSF的法定使命，并已被认为是值得的支持，通过评估使用基金会的智力价值和更广泛的影响审查标准。

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.