Atomistic simulations of 2D bicomponent self-assembly: from molecular recognition to self-healing

Palma, Carlos-Andres; Samorì, Paolo; Cecchini, Marco (2010). Atomistic simulations of 2D bicomponent self-assembly: from molecular recognition to self-healing. Journal of the American Chemical Society, 132(50), pp. 17880-5. Washington, D.C.: American Chemical Society 10.1021/ja107882e

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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.

Item Type:	Journal Article (Original Article)
Division/Institute:	04 Faculty of Medicine > Department of Dermatology, Urology, Rheumatology, Nephrology, Osteoporosis (DURN) > Clinic of Urology
UniBE Contributor:	Cecchini, Marco Giovanni
ISSN:	0002-7863
Publisher:	American Chemical Society
Language:	English
Submitter:	Factscience Import
Date Deposited:	04 Oct 2013 14:10
Last Modified:	05 Dec 2022 14:00
Publisher DOI:	10.1021/ja107882e
PubMed ID:	21114285
Web of Science ID:	000285429800040
URI:	https://boris.unibe.ch/id/eprint/1241 (FactScience: 202395)