Eager: Multiscale Methodology For Capturing Aggregation Phenomena In Surfactant-Based Systems

Description

PI: Dutt, Meenakshi Proposal Number: 1644052The goal of this proposal is to find novel ways for the integration of computational codes that are each accurate at different length and time scales. This is the pathway to achieve a truly multiphysics and multiscale computational approach to engineering problems. It is also proposed to use this new approach for the fundamental investigation of the self-assembly of surfactants, a problem with applications in food products, personal hygiene products, foams, detergents, and fluids in the environment among others. The proposal seeks to address the development of a new multiscale computational method that interfaces a deterministic particle dynamics technique (Molecular Dynamics) to a continuum fluid dynamics method (lattice Boltzmann Method). The proposed research will yield a new mesoscopic computational method that can efficiently bridge molecular properties to the continuum scale, resolve dynamic molecular-solvent interfaces, and capture the hydrodynamics of the system. The implementation of the method within a community code such as LAMMPS will potentially catalyze the development of other computational methodologies to further advance the field of soft materials and complex fluids. The research outcome will change the way multiscale interfacial phenomena in surfactant-based systems are investigated, impacting nanotechnology, biotechnology and medicine. The proposed method will use an adaptive particle-fluid coupling scheme to probe and resolve dynamical processes underlying the formation of aggregates via the self-assembly of distinct surfactant species and their morphological properties. The project will encompass an education and outreach program aimed at increasing the participation and retention of junior scientists with the target of helping them attain their educational goals and enhance their career prospects.
StatusFinished
Effective start/end date9/1/168/31/18

Funding

  • National Science Foundation (NSF)

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Surface active agents
Agglomeration
Computational methods
Self assembly
Fluids
Molecular dynamics
Detergents
Biotechnology
Fluid dynamics
Nanotechnology
Medicine
Foams
Hydrodynamics
Education