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

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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.