Molecular simulation study on the self-assembly behaviors of zwitterionic heterogemini surfactant in aqueous solution |
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| Authors: | Yi Xu Siyu Guo Xinjian Mao Jian Feng |
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| Institution: | 1. Department of Chemical Engineering and Technology, School of Environmental and Chemical Engineering, Shanghai University, Shanghai, China;2. Department of Applied Chemistry, School of Material Science and Chemical Engineering, Chuzhou University, Chuzhou, China |
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| Abstract: | The self-assembly behaviors of a series of zwitterionic heterogemini surfactants CmH2m+1-PO4–(CH2)2-N+(CH3)2-CnH2n+1, abbreviated as Cm-P-N-Cn (m, n?=?9, 9; 9, 12; 9, 15; 9, 18; 12, 12; 12, 15; 12, 18; 15, 15; 15, 18; 18, 18), have been investigated in aqueous solution by the dissipative particle dynamics (DPD) method. Morphologies such as sphere (S), rod (R), planar grid (PG), lamella (L), honeycomb (H), one-, two-, and three-dimensional tunnels (1DT, 2DT, and 3DT) have been observed showing more diversities than those of the corresponding symmetric gemini surfactants Cm-N-N-Cm (m?=?9, 12, 15, 18). With the increase of surfactant concentration in the aqueous solution, a distinct transition path ‘‘S—R—PG—3DT—L—2DT—1DT’’ is proved to be common for all the Cm-P-N-Cn systems. Besides, the hydrophobic chain length has a significant influence on the self-assembly behaviors in the case of m?≠?n. Radial distribution function is an effective method to quantitatively evaluate the interaction and relationship between each functional group in the surfactant molecule and water. Results can provide a new insight into the self-assembly behaviors of zwitterionic heterogemini surfactants and the corresponding applications. |
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| Keywords: | Dissipative particle dynamics self-assembly zwitterionic heterogemini surfactant |
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