Voltage controlled iontronic switches: a computational method to predict electrowetting in hydrophobically gated nanopores

Reliable and controllable switches are crucial in nanofluidics and iontronics. Ion channels found in nature serve as a rich source of inspiration due to their intricate mechanisms modulated by stimuli like pressure, temperature, chemical species, and voltage. The artificial replication of the properties of these channels is challenging due to their complex chemistry, limited stability range, and intricate moving parts, allosterically modulated. Nonetheless, we can harness some of the gating mechanisms of ion channels for nanofluidic and iontronic purposes. This theoretical and computational study explores the use of electrowetting in simple hydrophobic nanopores to control their conductance using an external applied voltage. We employ restrained molecular dynamics to calculate the free energy required for wetting a model nanopore under different voltages. Utilizing a simple theory, we generate free energy profiles across a wide voltage range. We also computed transition rates between conductive and non-conductive states, showing their voltage dependence and how this behavior can impair memory to the system, resembling the memristor behavior voltage-gated channels in the brain. The proposed framework provides a promising avenue for designing and controlling hydrophobic nanopores via electrowetting, enabling potential applications in neuromorphic iontronics. [Graphical abstract]