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1 st Principles Simulations

1 st Principles Simulations. E & M Response and Properties. Engineering Design. Finite Element Analysis Process Simulation. Segment Averages Group Additivities Solubilities. Mesoscale Dynamics. Equilibrium Properties Transport Properties. Molecular Dynamics F=MA. Quantum Mechanics

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1 st Principles Simulations

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  1. 1st Principles Simulations E & M Response and Properties Engineering Design Finite Element Analysis Process Simulation Segment Averages Group Additivities Solubilities Mesoscale Dynamics Equilibrium Properties Transport Properties Molecular Dynamics F=MA Quantum Mechanics H  = E  Force Field Charges years hours minutes Time seconds microsec nanosec picosec femtosec 1 Å 1 nm 10 nm micron mm meters Distance

  2. Lattice Geometries

  3. NLO Chromophre DMC3-97

  4. Features of Ellipsoids • Complete flexibility of Charge and Dipole Distributions • Complete flexibility of Connectivity to other Ellipsoids • Complete flexibility of oreintation (for Monte Carlo and Brownian Dynamics Trajectories) • Polarizability Tensor • Computes all electrostatics with other Ellipsoids and arbitrary External Field • A contact function to find Ellipsoid-Ellipsoid interactions • Can have either Hard-Shell Repulsion or Leonard-Jones Interactions • Solvent free energies and exposure factors (use the rolling ball method) • Can generate dendrimers, polymers and lattices of ellipsoids

  5. Dendrimer Performance By choosing a tilt angle for the three chromophores (~60°) the experimental enhancement (of ~ 2 fold) was realized. Statistical Mechanical Theory explains the improved performance of dendritic chromophores.

  6. Dendrimer Structure

  7. Polymer of Dendrimers

  8. Lattice of Dendrimers

  9. Thermal Annealing

  10. Aspect Ratio

  11. Aspect Ratio and Field

  12. Light Through Regular Array

  13. Light Beam in Photonic Material

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