Extraction of critical structure from complex polymer simulations Martha Grover and Pete Ludovice, Chemical & Biomolecular Engineering, Georgia Institute of Technology
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In PVC, intermediate order produces a unique thermoreversible gelation property that makes PVC easier to process than its crystalline counterpart.
MD Model reduction Estimated filtered and true DeltaX for Atom 151 4 Real Estimated 3
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Current computational capability does not allow us to evolve molecule dynamics simultions to reach the desirable state, i.e. intermediate order, where we can analyze the system properties.
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We have developed a model reduction approach to reduce the simulation burden.
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Local feature analysis and time series methods are combined to speed up the simulation while retaining key features and dynamics.
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WAXD Curve
Target conformation Recovery
• Sdfs • Sdfsdfs • sdfkld
