Complex Fluids & Molecular Rheology Laboratory, Department of Chemical Engineering, National Chung Cheng University, Chia-Yi 621, Taiwan, R.O.C. Chi-Chung Hua ( 華華華 ) at NCCU Cheng-Kuang Lee ( 華華華 ) at Academia Sinica Show-An Chen ( 華華華 ) at NTHU Nanomorphologies in Conjugated Polymer Solutions and Films for Application in Optoelectronics: Experiments and Multiscale Computations
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Complex Fluids & Molecular Rheology Laboratory, Department of Chemical Engineering, National Chung Cheng University, Chia-Yi 621, Taiwan, R.O.C. Chi-Chung.
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Complex Fluids & Molecular Rheology Laboratory, Department of Chemical Engineering,
National Chung Cheng University, Chia-Yi 621, Taiwan, R.O.C.
Chi-Chung Hua (華繼中 ) at NCCU
Cheng-Kuang Lee (李正光 ) at Academia Sinica
Show-An Chen (陳壽安 ) at NTHU
Nanomorphologies in Conjugated Polymer Solutions and Films for Application in Optoelectronics:
Experiments and Multiscale Computations
Background
Typical procedures for fabricating PLED devices or polymer-based solar cells:
C.K. Lee and C. C. Hua, in Optoelectronics - Materials and Techniques, edited by P. Predeep (InTech, 2011), Chap. 10.
Conjugated Polymer vs. Commercial Polymer Solutions?
Atomistic Dynamics (AMD) Simulation
Simulation information and conditionsInitial chain configurations: all in parallel with the xy plane (not created by MC simulation )Force field: DREIDINGEnsemble: NPTSystem temperature: 298 K System pressure: 1 atmTime step: 1 fsTotal step: 100,000 (=100 ps)PC nodes and simulation time: 16 CPU, 28~30 hours
SystemNo. of chains
of monomer unitsNo. of solvents
Density( g/
cm3)Figure (a)Figure (b)Figure (c)
PS (n=50) × 5MEH-PPV (n=20) × 5MEH-PPV (n=20) × 5
Cyclohexane × 1280Chloroform × 2000Toluene × 1152
1.400.900.99
The density was set to above, close to the normal pressure density at 298 K.
Considerable progress has been made in understanding single-chain/aggregate properties of typical conjugated polymer solutions.
The molecular origins of the “memory effect” dictating the quenching morphologies have been partly unveiled
Much remains to be explored, especially the bulk aggregation properties in solution, as well as the impacts of flow processing and solvent evaporations.