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Molecular modelling of supramolecular one dimensional polymers

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...

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Detalles Bibliográficos
Autores principales: Korlepara, Divya B., Balasubramanian, S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9081382/
https://www.ncbi.nlm.nih.gov/pubmed/35539740
http://dx.doi.org/10.1039/c8ra03402h
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author Korlepara, Divya B.
Balasubramanian, S.
author_facet Korlepara, Divya B.
Balasubramanian, S.
author_sort Korlepara, Divya B.
collection PubMed
description 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.
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spelling pubmed-90813822022-05-09 Molecular modelling of supramolecular one dimensional polymers Korlepara, Divya B. Balasubramanian, S. RSC Adv Chemistry 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. The Royal Society of Chemistry 2018-06-20 /pmc/articles/PMC9081382/ /pubmed/35539740 http://dx.doi.org/10.1039/c8ra03402h Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Korlepara, Divya B.
Balasubramanian, S.
Molecular modelling of supramolecular one dimensional polymers
title Molecular modelling of supramolecular one dimensional polymers
title_full Molecular modelling of supramolecular one dimensional polymers
title_fullStr Molecular modelling of supramolecular one dimensional polymers
title_full_unstemmed Molecular modelling of supramolecular one dimensional polymers
title_short Molecular modelling of supramolecular one dimensional polymers
title_sort molecular modelling of supramolecular one dimensional polymers
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9081382/
https://www.ncbi.nlm.nih.gov/pubmed/35539740
http://dx.doi.org/10.1039/c8ra03402h
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