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Using extensive room-temperature molecular dynamics simulations, weinvestigate selective aqueous cation trapping and permeation ingraphene-embedded 18-crown-6 ether pores. We show that in the presence ofsuspended water-immersed crown-porous graphene, K+ ions rapidly organize andtrap stably within the pores, in contrast with Na+ ions. As a result,significant qualitative differences in permeation between ionic species arise.The trapped ion occupancy and permeation behaviors are shown to be highlyvoltage-tunable. Interestingly, we demonstrate the possibility of performingconceptually straightforward ion-based logical operations resulting fromcontrollable membrane charging by the trapped ions. In addition, we show thationic transistors based on crown-porous graphene are possible, suggestingutility in cascaded ion-based logic circuitry. Our results indicate that inaddition to numerous possible applications of graphene-embedded crown ethernanopores, including deionization, ion sensing/sieving, and energy storage,simple ion-based logical elements may prove promising as building blocks forreliable nanofluidic computational devices.

Aqueous ion trapping and transport in graphene-embedded 18-crown-6 ether pores