Behavior of molecular oxygen at the liquid–liquid interface: A molecular dynamics simulation study

Molecular dynamics simulations of O2 solvated at the vicinity of water/1,2-dichloroethane (DCE) and water/CCl4 liquid–liquid interfaces are reported. The distribution of oxygen along the interface normal is investigated. The results show that the choice of the algorithm used to keep the temperature of the system constant has a non-negligible effect on this distribution, the Nosé–Hoover thermostat being superior over the Berendsen thermostat in this respect. No adsorption of O2 at the interface has been observed, even if its molecular scale roughness is taken into account by means of the novel method for identification of truly interfacial molecules (ITIM).