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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 - PowerPoint PPT Presentation
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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
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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
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SMG Light Beam in Photonic Material
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