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GPGPU Vs Free Volume: Using Graphics Hardware to Define, Characterize, and Visualize Negative Space In Polymers

Monday, October 17, 2011: 1:53 PM
Duluth (Hilton Minneapolis)
Frank T. Willmore, Polymers Division, National Institute of Standards and Technology, Gaithersburg, MD, David S. Simmons, Polymers Division, Materials Science & Engineering Laboratory, National Institute of Standards and Technology, Gaithersburg, MD and Jack Douglas, Polymers Division, NIST, Gaithersburg, MD

GPUs provide a tool for the efficient decomposition of spatial domains in  a variety of applications.  The highly parallel computational nature of this tool allows for the efficient computation of energy functionals that can be used for the characterization of unoccupied or ‘free’ space in materials as it relates to the permeability and transport properties of materials used in the preservation of proteins and other Soft Materials of interest to NIST Polymers Division.

Extended Abstract: File Uploaded
See more of this Session: Beyond Standard Hardware: GPUs, Cloud Computing and Crowdsourcing
See more of this Group/Topical: Computational Molecular Science and Engineering Forum