EAGER: Multiscale Methodology for Capturing Aggregation Phenomena in Surfactant-based Systems

PI: Dutt， Meenakshi提案号：1644052本提案的目标是找到在不同长度和时间尺度上精确的计算代码集成的新方法。这是实现真正的多物理场和多尺度计算方法来解决工程问题的途径。本文还建议将这种新方法用于表面活性剂自组装的基础研究，这是食品、个人卫生用品、泡沫、洗涤剂和环境中流体等应用中的一个问题。该提案旨在解决一种新的多尺度计算方法的发展，该方法将确定性粒子动力学技术（分子动力学）与连续流体动力学方法（晶格玻尔兹曼方法）相结合。该研究将产生一种新的介观计算方法，可以有效地将分子性质桥接到连续尺度，解析动态分子-溶剂界面，并捕获系统的流体动力学。在LAMMPS等社区代码中实施该方法将有可能促进其他计算方法的发展，从而进一步推动软材料和复杂流体领域的发展。该研究成果将改变基于表面活性剂的体系中多尺度界面现象的研究方式，影响纳米技术、生物技术和医学。所提出的方法将使用自适应粒子-流体耦合方案来探测和解决通过不同表面活性剂物种的自组装及其形态特性形成聚集体的动力学过程。该项目将包括一项教育和推广方案，旨在增加青年科学家的参与和留用，以帮助他们实现其教育目标和提高其职业前景。

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.