Fig. 8: Steered MD simulation of solvent permeation in graphene layers. | Nature Communications

Fig. 8: Steered MD simulation of solvent permeation in graphene layers.

From: Microwave-assisted design of nanoporous graphene membrane for ultrafast and switchable organic solvent nanofiltration

Fig. 8

a Snapshots of solvents (water, toluene, and ethanol) passing through graphene layers with various d-spacings. b Potentials of mean force displayed as a function of the center of mass of solvent molecules for the steered MD simulations described in a. c Potentials of mean force of water, toluene, and ethanol at a d-spacing of 13.4 Å. d Interaction energy between graphene layers and solvents within the d-spacing of 13.4 Å.

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