UW

SMG

Quantum Mechanics

H = E

1st Principles SimulationsT

ime

Distance

femtosec

picosec

nanosec

microsec

seconds

minutes

hours

years

1 Å 1 nm 10 nm micron mm meters

Mesoscale Dynamics

Segment AveragesGroup AdditivitiesSolubilities

Molecular Dynamics

F=MA

Force Field Charges

Finite Element Analysis

Process Simulation

Equilibrium PropertiesTransport Properties

E & M Response and Properties

Engineering Design

UW

SMG Lattice Geometries

UW

SMG

NS

S

O

NC

CN

NC

R

R

DMC3-97

NLO Chromophre

UW

SMG 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

UW

SMG Dendrimer Performance

Statistical Mechanical Theory explains the improved performance of dendritic chromophores.

O

O

OO

O

ON

S

CNNC

NC

NC

O

O

O O

FF

OF

O

O

FF

OF

O

N

S

NCCN

NC CNO

O

O

OF

F

O

FO

OF

F

O

FO

NS

NCCN

CN

CN

O

O

OO

F F

O F

O

O

F F

O F

O

O

O

O

By choosing a tilt

angle for the three chromophores (~60°) the experimental enhancement (of ~ 2 fold) was realized.

UW

SMG Dendrimer Structure

UW

SMG Polymer of Dendrimers

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SMG Lattice of Dendrimers

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SMG Thermal Annealing

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SMG Aspect Ratio

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SMG Aspect Ratio and Field

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SMG Light Through Regular Array

UW

SMG Light Beam in Photonic Material