期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 118, 期 44, 页码 12772-12780出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp506381z
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资金
- Natural Sciences and Engineering Research Council (NSERC) of Canada
- Canada Foundation for Innovation
- Alberta Innovates-Technology Futures (AI-TF)
- University of Alberta Doctoral Recruitment Scholarship
- Jacob H Masliyah Graduate Award in Oil Sands Engineering
- Alberta Innovates Graduate Student Scholarship
A series of molecular dynamics simulations were performed on the self-assembly of polyaromatic (PA) compounds in n-heptane. These compounds possess the same PA core but systematically varied side-chain lengths. Regardless of the side-chain lengths, the simulations revealed the formation of one-dimensional (1D) self-assemblies resulting mainly from parallel stacked PA cores. The length over which the parallel stacking persists was found to be 3-5.6 nm. The 1D self-assembly was not observed for the same PA compounds in water or toluene, suggesting the importance of solvent properties in its formation. In particular, n-heptane can prevent the side chains from interfering with PA core stacking while having limited attraction with the cores, which facilitates the 1D self-assembling. These findings, revealed at the molecular level, provide insights into controlling the self-assembling process in the design of optical and electronic nanodevices.
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