Stimuli-responsive polymer chains grafted into nano- and microporous materials can produce environment responsive fluid flow for applications that include smart drug delivery, bio-remediation and remote sensing. To accurately model these systems we are developing multi-scale methods that couple flow dynamics with polymer chain structure and properties. Two complementary approaches are being pursued. In the first, which has been used previously for flow through polyglutamic acid, the Navier-Stokes-Brinkman equation is numerically solved using the structure and scaling properties for the polymer. In the second method, the system is coarse grained and the fluid flow is directly simulated within the coarse grained medium. Results of these two methods will be compared to both direct molecular dynamics simulations for simple polymer models, and to experimental results for more complicated systems.

This work was supported by the National Science Foundation. Any opinions, findings and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the view of the NSF.

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