MORPHOLOGICAL PROPERTIES OF PYRROLE AND PHENYLENE ROD-COIL DIBLOCK COPOLYMERS BY DISSIPATIVE PARTICLE DYNAMICS

Date

2013-02-01

Author

Yıldırım, Erol

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

87
views

0
downloads

Poly (para-phenylene)s (PPP) and polypyrroles (PPy) are important members of the conducting polymers. Rod-coil type diblock copolymers formed by coupling of PPP and PPy rigid blocks with polycaprolactone (PCL), polystyrene (PS) and polymethylmethacrylate (PMMA) coil blocks were modeled and morphological properties have been studied by a coarse grained simulation method at the mesoscale. Geometry optimizations and the atomic charge calculations were done quantum mechanically to obtain the input parameters for the mesoscale dynamics simulations. The accurate mixing energies and the Flory-Huggins interaction parameters between the monomers of polymers were calculated and used to study the phase behaviors and the morphologies of the copolymers as a function of type and weight percentages of the blocks by Dissipative Particle Dynamics (DPD) simulations. We showed that the methodology employed took into account not only the interaction parameter and chain length of the blocks but also the chemical structure of the polymers and it could be used to produce the phase diagram of the copolymers which has importance for the industrial applications of such materials. Among the studied copolymers, the most suitable one for thin layer applications was predicted to be PPP-b-PCL in which PPP forms lamellar and cylindrical phases in the PCL matrix if amount of PPP rod block is below 50 wt%.

Subject Keywords

Diblock copolymers, Rod-coil, Self-organization, Phase behavior

URI

https://hdl.handle.net/11511/40201

Journal

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

DOI

https://doi.org/10.1142/s0219633612501003

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Synthesis and Optoelectronic Properties of Janus-Dendrimer-Type Multivalent Donor Acceptor Systems Dengiz, Çağatay; GISSELBRECHT, Jean-Paul; BOUDON, Corinne; TRAPP, Nils; SCHWEIZER, W. Bernd; DIEDERICH, Francois (2015-01-16) A convergent, multistep protocol was employed for the synthesis of a Janus-type multivalent donoracceptor system. The synthetic approach is based on a Sonogashira cross-coupling of two differently ferrocene-(Fc) substituted dendrons and a final sixfold [2 + 2] cycloaddition-retroelectrocyclization (CA-RE) reaction with tetracyanoethene, which occurs regioselectively at only one of the rigidly linked dendrons. The structural and optoelectronic properties of the compounds were investigated by X-ray analysis, ...
Absorption bleaching by stimulated emission in erbium-doped silicon-rich silicon nitride waveguides Olaosebikan, Debo; Yerci, Selcuk; Yerci, Selçuk; Preston, Kyle; Li, Rui; Dal Negro, Luca; Lipson, Michal (2011-01-01) Stimulated emission from sensitized erbium ions in silicon-rich silicon nitride is demonstrated by pump-probe measurements carried out in waveguides. A decrease in the photoinduced absorption of the probe at the wavelength of erbium emission is observed and is attributed to stimulated emission from erbium excited indirectly via localized states in the silicon nitride matrix. (C) 2010 Optical Society of America
Structural studies of polythiophenes Kilic, GB; Toppare, Levent Kamil; Yurtsever, E (1996-03-15) A theoretical investigation of the electronic structures of the oligomers of thiophene (T) and their derivatives, namely, 2-methylthiophene (2MT), 3-methylthiophene (3MT), 2-cyanothiophene (2CT) and 3-cyanothiophene (3CT), are presented. The most stable forms of the monomer, dimer, trimer and tetramers are obtained by the semi-empirical quantum mechanical methodology using AM1 parametrization. All possible binding sites are investigated in order to understand the bonding in polythiophenes. The 3-substituted...
Topological defects in liquid crystals as templates for molecular self-assembly Wang, Xiaoguang; Miller, Daniel S; Büküşoğlu, Emre; de Pablo, Juan Jose; Abbott, Nicholas L (2016-01-01) Topological defects in liquid crystals (LCs) have been widely used to organize colloidal dispersions and template polymerization, leading to a range of assemblies, elastomers and gels. However, little is understood about molecular-level assembly processes within defects. Here, we report that nanoscopic environments defined by LC topological defects can selectively trigger processes of molecular self-assembly. By using fluorescence microscopy, cryogenic transmission electron microscopy and super-resolution o...
DESIGN AND SYNTHESIS OF TRIAZENE-SUBSTITUTED PUSH-PULL DYES USING FORMAL [2+2] CYCLOADDITION RETROELECTROCYCLIZATION REACTIONS Mammadova, Flora; Dengiz, Çağatay; Department of Chemistry (2022-1-26) Conjugated push-pull chromophores are valuable due to intramolecular electron charge transfer band (ICT), second and third order nonlinear optical properties. These extraordinary features allow to use them in the area of optoelectronics where advanced applications are possible. Organic light emitting diodes (OLEDs), solar cells, organic field effect transistors (OFETs) are some examples. Synthesis of push pull chromophores is possible by click-type [2+2] cycloaddition retroelectrocyclization (CA-RE) reactio...

Citation Formats

E. Yıldırım, “MORPHOLOGICAL PROPERTIES OF PYRROLE AND PHENYLENE ROD-COIL DIBLOCK COPOLYMERS BY DISSIPATIVE PARTICLE DYNAMICS,” JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, pp. 0–0, 2013, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/40201.