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超分子一维聚合物的分子建模

Molecular modelling of supramolecular one dimensional polymers.

作者信息

Korlepara Divya B, Balasubramanian S

机构信息

Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore India.

Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore India

出版信息

RSC Adv. 2018 Jun 20;8(40):22659-22669. doi: 10.1039/c8ra03402h. eCollection 2018 Jun 19.

DOI:10.1039/c8ra03402h
PMID:35539740
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9081382/
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.

摘要

超分子聚合物体现了采用多种计算技术来研究在不同长度和时间尺度上发生的过程和现象的必要性。电子过程、发色分子小聚集体的构象和构型激发、实际热力学条件下的溶剂效应以及中尺度形态是一些需要分层建模方法的挑战。本综述聚焦于一维超分子聚合物、单体在极性和非极性溶剂中的自组装机制以及它们所展现的性质。同时也概述了未来的工作方向。

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6
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