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Challenges in Parameterization and Sampling for PPy

Challenges in Parameterization and Sampling for PPy. John Fonner Schmidt Lab Data Blitz 9.16.09. Process Overview. Parameterization. H-N-H Conformer. N-N-N Conformer. Δ energy = 24.7kcal/mol N1 = -0.43298 N2 = - 0.34026 N3 = -0.4101. Δ energy = 0.0 kcal/mol N1 = -0.26617

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Challenges in Parameterization and Sampling for PPy

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  1. Challenges in Parameterization and Sampling for PPy John Fonner Schmidt Lab Data Blitz 9.16.09

  2. Process Overview

  3. Parameterization H-N-H Conformer N-N-N Conformer Δenergy = 24.7kcal/mol N1 = -0.43298 N2 = -0.34026 N3 = -0.4101 Δenergy = 0.0 kcal/mol N1 = -0.26617 N2 = -0.19174 N3 = -0.28236 • Changes in charge distribution due to: • Polarization effects • “Many body problem” of partial charge assignment

  4. Torsion Energy Parameter Undoped PPy Doped PPy Energy (kcal/mol) Torsion Angle (degrees)

  5. Doped Torsion Energy Parameter

  6. How do we build a PPy film in silico? • Chemical reactions not possible in MM • Electricity not possible in MM • Must “adequately” sample conformational space • Must match known bulk properties • Density: ~1.4g/ml • Water contact angle: 83.7° ± 6.6°

  7. Thermal Annealing Method

  8. Potential Scaling Method

  9. Biased Sampling

  10. Conclusions • Torsion parameter should be adjusted • Sampling methods can be improved • Charge parameters may need adjusting

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