Modeling and computer simulations of polymer materials Structure of Multicomponent Polymers Lithography Applications Morphology Control in Organic Solar Cells Protein‐Polymer Mixtures Ellison and Willson – Control surface interactions to facilitiate next generation semiconductor applications
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Modeling and computer simulations of polymer materials
Structure of Multicomponent Polymers
Lithography Applications Morphology Control in Organic Solar CellsProtein‐Polymer Mixtures
Ellison and Willson – Control surface interactions to facilitiate next generation semiconductor applications
Modeling and computer simulations of polymer materials
Structure of Multicomponent Polymers
Lithography Applications Morphology Control in Organic Solar CellsProtein‐Polymer Mixtures
Verduzo (Rice) – Design block copolymer additives to enhance efficiencies of solar cells.
Modeling and computer simulations of polymer materials
Transport Properties of Polymer Materials
Modeling and computer simulations of polymer materials
Methanol Fuel Cells
• Influence of morphology on membrane properties?
• Optimize the membrane design?
Water, Protons, Methanol
Transport Properties of Polymer Materials
Modeling and computer simulations of polymer materials
Transport Properties of Polymer Materials
Cations and AnionsBattery Electrolytes
Water PurificationWater and Salt
We study…Fundamental mechanisms underlying properties
Lithium Ion Conductivities in Battery Materials
We study…Fundamental mechanisms underlying properties
Salt Diffusion in Reverse Osmosis Membranes
10-7
10-6
10-5
10-3 10-2 10-1 100D
s [cm
2 /sec
]
NaCl Concentration [mol/L]
BPSH-32
sPBC-B-2.0
sPBC-B-1.510-7
10-6
10-5
10-3 10-2 10-1 100
Ds [
cm2 /s
ec]
NaCl Concentration [mol/L]
XLPEGDA
Uncharged Polymer
Charged Polymers
Through…Computer Simulations and New Methods
Coarse‐grained Scale
Through…Computer Simulations and New Methods
Coarse‐grained Scale
Through…Computer Simulations and New Methods
Mean‐squared displacements
Time (ns)
Lithium Ion Diffusivities in Membranes
Through…
.( ) ( )1( ) ( , ) [ . . ]
1( ) ( , ) [ . . ]
1 1( ) ( , ) ( ) ( ) [ . ]4
B
B
d B
p nn D R n p qn k T nt qp D R n p qp k T pt qx G R n p R x D k T xt q
n n
p p
x
E μ E μ
E μ E μ
r E μ
Poisson’s equation
Electron (n)
Hole (p)
Exciton (x)
New Models
Model for device characteristics of OPV materials
We predict…Means to improve properties
Base Methanol CrossoverCurrent Density (mA/cm2)
ABIm 95
BIm 91
BTraz 87
NBIm 87
PImd 7712
Manthiram, ME/CHE
We predict…Means to improve properties
Base Methanol CrossoverCurrent Density (mA/cm2)
ABIm 95
BIm 91
BTraz 87
NBIm 87
PImd 7713
Manthiram, ME/CHE
We predict…Mechanisms underlying experimental results
Experiments
Model
Lynn Loo, Princeton Univ
Where are we going?
Where are we going?
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