Molecular dynamics simulation of oil detachment from calcite surface in aqueous surfactant solution

摘要

The mechanism of surfactant aid to oil recovery process is investigated by molecular dynamics simulation. In the initial structure of simulation, the calcite surface becomes hydrophobic due to the adsorption of oil molecules. The oil molecules are finally detached from the calcite surface after adding the SHS surfactant. During the simulation process, the gaps appearing along with the interaction between surfactant and surface are helpful to form water channels, which are thought to be critical for the oil detachment. Meanwhile, the analysis of adsorption energy between oil and calcite surface indicates that the surfactant is effective for the oil detachment, which is consistent with the analysis of oil concentration profile. (C) 2016 Elsevier B.V. All rights reserved.