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Mapping and reverse-mapping of the morphologies for a molecular understanding of the self-assembly of fluorinated block copolymers

Kaçar, Gökhan and Atılgan, Canan and Özen, Alimet Sema (2010) Mapping and reverse-mapping of the morphologies for a molecular understanding of the self-assembly of fluorinated block copolymers. Journal of Physical Chemistry C, 114 (1). pp. 370-382. ISSN 1932-7447

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Official URL: http://dx.doi.org/10.1021/jp908324d

Abstract

A multi-scale computational approach employing quantum mechanical, atomistic and coarse grained simulations has been adapted to reveal the self-assembly patterns of a styrene-co-fluorinated acrylate oligomer. Mesoscopic morphologies were determined using the Dissipative Particle Dynamics method and found to change from spherical micelles to hexagonal cylinders and lamella with increasing oligomer concentration. Quantum mechanics calculations were performed at the MP2/6-31(d) level of theory on the sub-segments constituting the co-oligomer as well as on the shortest oligomer chain to determine the intermolecular interactions leading to the observed morphologies and self-assembly behavior. Atoms-in-molecules theory was employed to understand the nature of the noncovalent interactions between the styrene rings and between the fluorinated segments. A proportionality relation between the solubility parameters determined by the atomistic simulations and Density Functional Theory based reactivity descriptors such as global and local hardness is revealed.

Item Type:Article
Subjects:Q Science > QD Chemistry > QD450-801 Physical and theoretical chemistry
T Technology > TP Chemical technology > TP1080 Polymers and polymer manufacture
ID Code:13669
Deposited By:Alimet Sema Özen
Deposited On:11 Jan 2010 09:17
Last Modified:25 May 2011 14:12

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