▎ 摘　　要

NOVELTY - The method involves setting the brine box containing water molecule and lithium and magnesium according to the actual brine density, and annealing and assembling the brine box with the oxidized graphene confinement mass transfer model. The structure is optimized (2), after selecting the force field of the constructed model. A molecular dynamics calculation to the oxidized graphene brine box is performed (3), after the structure is optimized. The model is analyzed (4) after finishing the molecular dynamics calculation. The number of water molecules and lithium or magnesium passing through the channel is counted. The separation ratio and the water molecular flux are calculated. USE - Method for lithium or magnesium separation of confined mass transfer graphene oxide film performance, based on molecular dynamics simulation prediction. ADVANTAGE - The method can quickly judge the separation effect of the confinement mass transfer oxidation graphene film, effectively shortens the test period and saves the experiment cost. DESCRIPTION OF DRAWING(S) - The drawing shows the flow diagram of the research method of graphene oxide film mass transfer with confined mass transfer effect. (Drawing includes non-English language text) 1Step for constructing an initial model containing water molecules 2Step for optimizing the structure of the brine box of the graphene oxide 3Step for performing dynamics calculation to the molecular structure after the optimization process 4Step for performing dynamics analysis to the model after dynamics processing