OAC Core: Small: Efficient and scalable tools for design and analysis of active matter systems

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The term "active matter" denotes a novel class of non-equilibrium materials made up of constituents that are self-driven, powered by converting the energy in the environment (typically chemical energy) to mechanical work (locomotion or swimming). They are abundant in nature, from the animate to the inanimate; this terminology can be used to describe flocks of birds or swarms of bacteria that self-organize to chemically active colloidal particles. The common characteristics of active matter are collective motion, anomalous fluctuations, and mechanical properties that cannot be explained by equilibrium physics. To date, most studies have been on small systems or a limited number of particles with the goal of understanding the underlying behavior with over-simplified property descriptors. This project seeks to develop a framework that will enable both understanding and exploiting the properties of active matter systems; to take this engineering leap forward, the project team intends to develop a publicly available virtual laboratory, the Fast Active Matter Simulator (FAMS), that will enable prototyping of novel active matter systems via efficient discrete particle methods. To enable widespread dissemination, the project will create local K-12 outreach programs, leverage REU opportunities for undergraduate students, recruit under-represented students, and incorporate computational techniques into our undergraduate and graduate curriculum. The proposed research will transform the state-of-the-art in active matter research, from understanding simple canonical systems to design tools that would enable engineering/manipulation of active matter to build systems. To do so, one needs to account for the morphology of particles, ambient environment, external forces, etc. As the problem is inherently multiscale, one needs to develop rigorous methods that are efficient across these scales, and fully resolve the long- and short-range interactions by incorporating the details of particle shapes, complex geometries of obstacles, and confinement boundaries. To realize the above objectives, the project team will perform research and development in four different areas; (a) higher-order representation of both geometry and physics on the geometry via isogeometric methods so as to guarantee fidelity without high cost, (b) casting these representations within a boundary integral equation based framework, (c) integrating with a set of acceleration techniques to reduce memory and computational bottlenecks to facilitate analysis of realistic aggregates, and (d) integration with existing libraries to leverage parallel algorithms for linear algebra (dense and sparse). The project will use this framework to characterize material properties and collective dynamics. These new methods will transform the state-of-the-art in active matter research, from understanding simple canonical systems to building tools that would enable engineering/manipulation of active matter to build virtual “living” systems.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.