Atomistic simulations of 2D bicomponent self-assembly: from molecular recognition to self-healing
Publisher DOI
PubMed ID
21114285
Abstract
Supramolecular two-dimensional engineering epitomizes the design of complex molecular architectures through recognition events in multicomponent self-assembly. Despite being the subject of in-depth experimental studies, such articulated phenomena have not been yet elucidated in time and space with atomic precision. Here we use atomistic molecular dynamics to simulate the recognition of complementary hydrogen-bonding modules forming 2D porous networks on graphite. We describe the transition path from the melt to the crystalline hexagonal phase and show that self-assembly proceeds through a series of intermediate states featuring a plethora of polygonal types. Finally, we design a novel bicomponent system possessing kinetically improved self-healing ability in silico, thus demonstrating that a priori engineering of 2D self-assembly is possible.
Date Issued
2010
Publication Type
Article
Language(s)
en
Author(s)
Palma, Carlos-Andres | |
Samorì, Paolo |
Additional Credits
Journal
Journal of the American Chemical Society
Publisher
American Chemical Society
ISSN
0002-7863
Access(Rights)
metadata.only