Issue 40, 2018

Molecular modelling of supramolecular one dimensional polymers

Abstract

Supramolecular polymers exemplify the need to employ several computational techniques to study processes and phenomena occuring at varied length and time scales. Electronic processes, conformational and configurational excitations of small aggregates of chromophoric molecules, solvent effects under realistic thermodynamic conditions and mesoscale morphologies are some of the challenges which demand hierarchical modelling approaches. This review focusses on one-dimensional supramolecular polymers, the mechanism of self-assembly of monomers in polar and non-polar solvents and properties they exhibit. Directions for future work are as well outlined.

Graphical abstract: Molecular modelling of supramolecular one dimensional polymers

Article information

Article type
Review Article
Submitted
20 Apr. 2018
Accepted
11 Jūn. 2018
First published
20 Jūn. 2018
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2018,8, 22659-22669

Molecular modelling of supramolecular one dimensional polymers

D. B. Korlepara and S. Balasubramanian, RSC Adv., 2018, 8, 22659 DOI: 10.1039/C8RA03402H

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