Elastic properties of surfactant monolayers at liquid–liquid interfaces: A molecular dynamics study

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Abstract
Using a simple molecular model based on the Lennard–Jones potential, we systematically study the elastic properties of liquid–liquid interfaces containing surfactant molecules by means of extensive and large-scale molecular dynamics simulations. The main elastic constants of the interface, corresponding to the interfacial tension and the mean bending modulus are determined from the analyses of the long-wavelength behavior of the structure factor of the capillary waves. We found that the interfacial tension decreases with increasing surfactant interfacial coverage and/or surfactant chain length. However, we found that the corresponding change in the bending rigidity is nonmonotonic. Specifically, we found that the bending rigidity decreases with increasing surfactant interfacial coverage for small surfactant interface coverages, but then it increases as the surfactant interface coverage is further increased. Using a Gaussian theory on an interfacial Ginzburg–Landau model of surfactants, we find that the initial decrease of the bending rigidity is attributed to coupling between fluctuations of the surfactant orientation field to those in the interfacial height.