Supramolecular Polymerization: A Coarse Grained Molecular
Dynamics Study
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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 <i>n</i>-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