Selective ionic transport in zwitterion-functionalized nanopores
ORAL
Abstract
We investigate ionic transport in zwitterion-functionalized nanopores to illuminate the physics underlying selective salt transport in random zwitterionic amphiphilic copolymer (r-ZAC) membranes. By conducting molecular dynamics simulations, we probe the transport of various sodium halides in zwitterion-functionalized nanopores as a function of the (i) pore radius, (ii) zwitterionic chemistry, (iii) grafting density of the zwitterions, and (iv) orientation of the zwitterionic dipoles. The variation in density of water molecules within the nanopore with respect to the abovementioned parameters is accounted for in our work by allowing the pores to attain chemical equilibrium with two external reservoirs containing bulk water. Our results reveal the intriguing possibility for a complete reversal of the anionic diffusivity trends within the zwitterion-functionalized nanopores as compared to salt-in-water solutions at equivalent concentrations. By highlighting the key selectivity motifs underlying salt transport in zwitterion-functionalized nanopores, this study will help unravel the principles for designing novel r-ZAC membranes with exceptional ionic separation characteristics.
*This work was supported as part of the Center for Materials for Water and Energy Systems (M-WET), an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019272. We also acknowledge support from Welch Foundation (F-1599). The results in this paper were generated using high-performance computing resources provided by The University of Texas at Austin Texas Advanced Computing Center.
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Presenters
Harnoor S Sachar
The University of Texas at Austin, University of Texas at Austin
Authors
Harnoor S Sachar
The University of Texas at Austin, University of Texas at Austin
Everett S Zofchak
The University of Texas at Austin, University of Texas at Austin
Nico Marioni
The University of Texas at Austin, University of Texas at Austin
Zidan Zhang
The University of Texas at Austin, University of Texas at Austin
Tyler J Duncan
The University of Texas at Austin, University of Texas at Austin
Venkatraghavan Ganesan
University of Texas at Austin, The University of Texas at Austin
