OPEO表面活性剂在油/水界面的分子动力学模拟

doi:10.13218/j.cnki.csdc.2018.05.001

Abstract

Abstract: Polyoxyethylene octylphenol ether (OPEO) is a commonly used nonionic surfactant that can significantly reduce the interfacial tension of oil-water systems.The vinyl acetate/water system was chosen as the oil-water system.Molecular dynamics (MD) simulation methods in MS7.0 software was used.By changing the number of oxyethylene groups in OPEO,the interface formation energy,interface thickness and other parameters for the oil/surfactant/water system were measured at normal temperature and pressure.Results show that when the number of oxyethylene groups is 12,the interface formation energy of OPEO is relatively high,and its ability to reduce the interfacial tension of vinyl acetate/water system is relatively good.

Key words: polyoxyethylene octylphenol ether, molecular simulation, interface formation energy, interface thickness

CLC Number:

TQ423.2

HOU Meng-die, LI Hui-ping, HU Zi-zhao, SONG Hong-wei. Molecular dynamics simulation of OPEO surfactants at oil-water interface[J].China Surfactant Detergent & Cosmetics, 2018, 48(5): 243-246.

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Molecular dynamics simulation of OPEO surfactants at oil-water interface

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