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Water transport in boron nitride nanotube membranes

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Carbon nanotubes (CNTs) have been heralded as the material of choice for next-generation membranes for more than a decade. Meanwhile, simulation studies on BNN Ts showed they potentially offer faster water transport than CNTs, contradicting the few recent experiments and simulations which claim the opposite. We use a combination of simulations and experimental data to address the causes of these contra-indications in literature by analysing BNN Ts through the framework of resistance to flow. Dividing the resistance into the components of end resistance and nanotube flow resistance, the role of factors, such as pore end configuration, membrane length, and BNNT atom partial charges, affecting both the resistance terms can be studied independently. Molecular simulations of nanotube membranes in literature often use very short nanotubes connected to high and low-pressure reservoirs, to reduce computational time. Resistance in these short nanotubes is found to be dominated by the end resistance arising at the pore, hiding the flow resistance within the nanotube. For microscale-thick laboratory-scale membranes, the flow resistance inside the nanotubes dominates, with the end resistance nearly negligible compared to the nanotube flow resistance. CNTs are found to consistently have a lower nanotube flow resistance, indicating they will provide faster water transport at the laboratory scale. The choice of partial charge on the BN atoms is also shown to play a large role in determining the nanotube flow resistance, with higher charges presenting higher resistance. A more accurate approach to comparing simulation results with experiments for nanotube membranes is highlighted.

This talk is part of the Lennard-Jones Centre series.

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