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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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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
NLO Chromophre DMC3-97
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
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.