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Schmidt Lab Data Blitz

Schmidt Lab Data Blitz. John Fonner 11/18/2009. Amorphous X-ray diffraction. Bragg’s Law:. http://en.wikipedia.org/wiki/Bragg%27s_law. Amorphous X-ray diffraction. Polarization. Coulomb’s Law: Whiteboard polarization example Movie of charge scaling and density.

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Schmidt Lab Data Blitz

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  1. Schmidt Lab Data Blitz John Fonner 11/18/2009

  2. Amorphous X-ray diffraction • Bragg’s Law: http://en.wikipedia.org/wiki/Bragg%27s_law

  3. Amorphous X-ray diffraction

  4. Polarization • Coulomb’s Law: • Whiteboard polarization example • Movie of charge scaling and density

  5. In silico PPyCl film creation Step 1 Step 2 Turn on torsion angle parameter pressurize for 10ns @ 1000 atm. Sample density for 20ns @ 1 atm. • Start with undoped final structures • Dope PPy rings and randomly place chloride ions in the box • Simulate without torsion angle parameter • Mutate parameters from undoped to doped PPy over 10ns @ 1atm pressure Step 3

  6. Over the next month… • Look at scaling charge to account for polarization • Finish NSF grant proposal • Draft PPy modeling publication • Repeat XRD measurement • Schedule prelim with committee

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