Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 132, Issue 50, Pages 17880-17885Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja107882e
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Funding
- HPC resources of CCRT/CINES/IDRIS [075114]
- EC Marie-Curie RTNs PRAIRIES [MRTN-CT-2006-035810, PITN-GA-2009-238177]
- EC [212311]
- NanoSci-E+
- International Center for Frontier Research in Chemistry (FRC, Strasbourg)
- Human Frontier Science Program
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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.
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