Gemini nguyễn chí thanh, gemini surfactants with acetylenic spacers

Center for Molecular Modeling và Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323
Publication History Received30 May 2006Revised3 August 2006Published online14 September 2006Published inissue 1 November 2006

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Gemini surfactants typically consist of two single-chain surfactants chemically linked by a spacer molecule. We report herein the results of fully atomistic molecular dynamics (MD) simulations of a series of Gemini surfactants: CsH2s-α,ω-bis(C12H25N+(CH3)2Cl-), at the air/water interface with s = 3, 4, 6, 12, 14, và 16, at values of the initial surface area per surfactant AS = 70 Å2, 77 Å2, 95 Å2, 151 Å2, 133 Å2, và 103 Å2, respectively. The AS values employed were obtained from surface tension và neutron reflection experiments at the respective cmc of each surfactant. The Gemini surfactant corresponding to lớn s = 3 was also simulated at AS = 105 Å2, which is the experimentally derived value of surface area per surfactant at 1/10th of cmc. Only the surfactants with s = 12 và 14 và the surfactant with s = 3 at AS = 105 A2 gave a stable monolayer at the air/water interface. In other cases, we observe movement of some surfactant molecules from the air/water interface into lớn the aqueous phase, resulting in a stable primary monolayer of surfactants at the air/water interface and a small concentration of surfactant molecules below it. The latter size aggregates, with their hydrophobic chains in the core. The mật độ trùng lặp từ khóa profiles along the normal khổng lồ the interface are compared with the ones obtained from neutron reflection experiments. The MD simulations confirm the bending of the spacer toward the hydrophobic chains as the spacer length is increased và the spacer becomes more hydrophobic. The simulations have sầu helped khổng lồ shed light on the low-resolution picture which emerges from experimental analyses.


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Present address: Department of Chemistry, University of Texas at Dallas, P.O. Box 830688, Richardson, TX 75083-0688.

Chuyên mục: Tin Tức