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• W2022165800 endingPage "4330" @default.
• W2022165800 startingPage "4323" @default.
• W2022165800 abstract "Large-scale molecular dynamics simulations of self-assembled alkanethiol monolayer systems have been carried out using an all-atom model involving a million atoms to investigate their structural properties as a function of temperature, lattice spacing, and molecular chain length. Our simulations show that the alkanethiol chains of 13-carbons tilt from the surface normal by a collective angle of 25 degrees along next-nearest-neighbor direction at 300 K. The tilt structure of 13-carbon alkanethiol system is found to depend strongly on temperature and exhibits hysteresis. At 350 K the 13-carbon alkanethiol system transforms to a disordered phase characterized by small collective tilt angle, flexible tilt direction, and random distribution of backbone planes. The tilt structure also depends on lattice spacing: With increasing lattice spacing a the tilt angle increases rapidly from a nearly zero value at a=4.7 A to as high as 34 degrees at a=5.3 A at 300 K for 13-carbon alkanethiol system. Finally, the effects of the molecular chain length on the tilt structure are significant at high temperatures." @default.
• W2022165800 created "2016-06-24" @default.
• W2022165800 creator A5052894521 @default.
• W2022165800 creator A5063758358 @default.
• W2022165800 creator A5077590720 @default.
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• W2022165800 creator A5087973115 @default.
• W2022165800 date "2004-08-18" @default.
• W2022165800 modified "2023-10-18" @default.
• W2022165800 title "Large-scale molecular dynamics simulations of alkanethiol self-assembled monolayers" @default.
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• W2022165800 doi "https://doi.org/10.1063/1.1775779" @default.
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