Molecular dynamics study of nonylphenol-substituted dodecyl sulfonate at air/water interface: Role of steric effect of surfactant headgroups
| Autor: | Nannan Liu, Ruixia Yuan, Zhihong Kang, Peng Zhu, Simeng Gao, Baohui Wang |
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| Rok vydání: | 2019 |
| Předmět: |
Steric effects
Work (thermodynamics) 010405 organic chemistry Organic Chemistry 010402 general chemistry Radial distribution function 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry Mean squared displacement Surface tension chemistry.chemical_compound Molecular dynamics Sulfonate chemistry Chemical engineering Pulmonary surfactant Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 1192:35-41 |
| ISSN: | 0022-2860 |
| Popis: | The molecular architecture of a surfactant had been proved to have a great effect on the interfacial behaviors. In this work, fully atomistic molecular dynamics simulations have been performed on four isomers of a newly synthesized nonylphenol-substituted dodecyl sulfonate, briefly denoted as x-C12-NPDS, with x = 1,2,3,4. The aggregation behavior and the interfacial properties of the surfactant monolayer formed at the air/water interface are investigated by analyzing the density distribution, interfacial thickness, interface formation energy (IFE), Surface tension, radial distribution function (RDF), mean square displacement (MSD) and spatial distribution function (SDF). The results show that the interface properties of 3-C12-NPDS and 4-C12-NPDS are significantly better than those of 1-C12-NPDS and 2-C12-NPDS. 3-C12-NPDS leads to the lowest interface formation energy by having the strongest interaction with water. Simulation results suggest that the steric effect of surfactant headgroups plays a dominant role in the interfacial behaviors. The results of this work are useful for designing high performance surfactants. |
| Databáze: | OpenAIRE |
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