Fig. 1: MD simulation configuration used to examine the effectiveness of O-functionalized graphene pores for CO2/O2 separation. | Nature Communications

Fig. 1: MD simulation configuration used to examine the effectiveness of O-functionalized graphene pores for CO2/O2 separation.

From: Gated CO2 permeation across dynamic graphene pores

Fig. 1

a System details of the MD simulations with different components. b–d O-functionalized graphene pores in this study. Pore-10, pore-13, and pore-16 are prepared by removing 10, 13, and 16 carbon atoms, respectively, from the graphene lattice, followed by pore edge termination with ether and C = O. C and O atoms are represented in teal and red, respectively.

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