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Molecular dynamics simulation of the relationship between hydration and water mobilities around piperazine-immobilized polyvinyl alcohol membranes for CO2 capture

Polymer Journal (2024)Cite this article

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Membrane separation is an energy-efficient technology with significant potential owing to its compactness, operational simplicity, and ability to overcome thermodynamic limitations. With advances in polymer science and membrane process engineering, polymeric membranes have been widely applied in gas-separation processes, such as hydrogen purification, air separation, and natural gas sweetening [1, 2].

Since the early 2000s, various types of polymeric membranes have been developed for CO2 capture [3,4,5,6,7,8]. For example, amine compounds have been blended with polymeric membranes as CO2 carriers to enhance selective CO2 permeation [9,10,11,12,13,14,15,16]. Recently, Taniguchi et al. reported the excellent CO2 permeance and CO2/CH4 selectivity of hydrated 3-(1-piperazinyl)-1,2-propanediol (PzPD)-containing polyvinyl alcohol (PVA) membranes under a relative humidity of 90% [17]. The PzPD-containing PVA membranes swelled by absorbing water molecules under humidity. At the equilibrium state, the PVA:PzPD:H2O weight ratio was 23:34:43 [17]. The greater proportion of water molecules in the membrane than in the PVA matrix and amine indicates the significant contribution of water molecules to the CO2 separation performance of the membrane at the molecular level. The experimental results revealed considerably greater mass transfer of the polymeric membranes in water because of the diffusion enhancement of the components inside the membranes and other water-facilitated CO2 capture mechanisms [18]. However, the state of the water molecules that characterize efficient CO2 transport in amine-containing polymeric membranes has yet to be revealed. In particular, to the best of our knowledge, the relationship between the water content and the dynamic and structural properties of water molecules in membranes at the molecular level has yet to be evaluated.

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Acknowledgements

This work was supported by a Research Grant for 2021 from the Amano Institute of Technology.

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  1. These authors contributed equally: Ayami Shibata, Ikuo Taniguchi

  2. This author jointly supervised this work: Shuichi Iwata

Authors and Affiliations

  1. Department of Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya, 466-8555, Japan

    Ryo Nagumo, Ayami Shibata & Shuichi Iwata

  2. Faculty of Fiber Science and Technology, Kyoto Institute of Technology, 1 Hashigami-cho, Matsugasaki, Sakyo-ku, Kyoto, 606-8585, Japan

    Ikuo Taniguchi

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Correspondence to Ryo Nagumo.

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Nagumo, R., Shibata, A., Taniguchi, I. et al. Molecular dynamics simulation of the relationship between hydration and water mobilities around piperazine-immobilized polyvinyl alcohol membranes for CO2 capture. Polym J (2024). https://doi.org/10.1038/s41428-024-00936-3

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