Computational predictions of interfacial tension, surface tension, and surfactant adsorption isotherms
Liqiang Jing, Carlos Amador‐Bedolla, Mark R. Wilson
Abstract
All-atom molecular dynamics simulations are employed to predict interfacial tensions and surface tensions of both ionic and non-ionic surfactants.
Topics & Concepts
Surface tensionThermodynamicsAdsorptionMolecular dynamicsChemistryWater modelPulmonary surfactantForce field (fiction)Ionic bondingGibbs isothermCritical micelle concentrationPhysical chemistryMicelleComputational chemistryOrganic chemistryAqueous solutionIonPhysicsQuantum mechanicsSpectroscopy and Quantum Chemical StudiesPhase Equilibria and ThermodynamicsSurfactants and Colloidal Systems