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Title: Supramolecular Polymerization: A Coarse Grained Molecular Dynamics Study
Authors: Bejagam, Karteek K.
Balasubramanian, Sundaram
Keywords: Physical Chemistry
Soldiers Principle
Ionic Liquids
Issue Date: 2015
Publisher: American Chemical Society
Citation: Journal of Physical Chemistry B
Bejagam, K. K.; Balasubramanian, S., Supramolecular Polymerization: A Coarse Grained Molecular Dynamics Study. Journal of Physical Chemistry B 2015, 119 (17), 5738-5746.
Abstract: A coarse-grained (CG) force field to model the self-assembly of benzene-1,3,5-tricarboxamide (BTA) class of compounds in nonpolar solvents has been developed. The model includes an intrinsic point dipole embedded on one of the CG beads so as to impart a macrodipole moment to the oligomer, one of its characteristic feature. Chemical specificity has been preserved by benchmarking against results, including dimerization and solvation free energies, obtained from an all-atom representation. Starting from a well-dispersed configuration in n-nonane, BTA molecules self-assemble to form one-dimensional stacks. Free energy (FE) changes for the various manner in which short oligomers can exchange between the assembled and the dispersed States have been calculated. These calculations show BTA to self-assemble via a downhill cooperative mechanism with a nucleus size of three.
Description: Restricted access
ISSN: 1520-6106
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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