ITR: Multiscale Molecular Simulation Tools for Polymer/Nanoparticle Suspensions

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Grant Smith and Dmitry Bedrov of the University of Utah, and Jacek Dudowicz and Karl Freed of the University of Chicago are supported by the Chemistry Division and the Division of Materials Research through the Information Technology Research program to develop multiscale molecular simulation tools that are amenable to the simulation of polymer/nanoparticle suspensions. The resulting tools will offer speedups of several orders of magnitude in comparison to atomistic simulations. Applications are aimed at designing nanostructure material properties by tuning the distance between nanoparticles via the polymer materix. Tools will be made accessible to the community by distribution through websites at the University of Utah and the National Institute of Standards and Technology.The field of multiscale simulations is still relatively young and a common set of tools are required as a standard for comparisons. This research will develop such tools and distribute the information freely through web sites. Applications include understanding how modified fullerenes may be used to cross cell membranes as a means for drug delivery.