Geometry transformation of ionic surfactants and adsorption behavior on water/<i>n</i>-decane-interface: calculation by molecular dynamics simulation and DFT study
Wannian Zhang, Mingyuan Zhang, Kai Wang, Ruixia Sun, Shanlin Zhao, Zhiqiang Zhang, Yu‐Peng He, Fang Yu
Abstract
-decane molecules due to a more neutral electrostatic potential distribution. Meanwhile, the introduction of polyethylene oxide groups has offered more H-bonding sites and resulted in more concentrated H-bonding interactions with water molecules. The difference of weak interactions may contribute to the conformational change and finally affect the interface properties of these ionic surfactants.
Topics & Concepts
DecaneAdsorptionIonic bondingTransformation (genetics)Molecular dynamicsInterface (matter)Chemical physicsIonic liquidChemistryMaterials scienceComputational chemistryPhysical chemistryIonOrganic chemistryCatalysisBiochemistryGibbs isothermGeneSurfactants and Colloidal SystemsSpectroscopy and Quantum Chemical StudiesElectrostatics and Colloid Interactions