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Molecular dynamics simulations of the effect of starch on transport of water and ions through graphene nanopores

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Abstract

Context

We use molecular dynamics simulations to unravel the molecular level mechanisms underlying the structure and dynamics of water and ions flowing through nanoporous starch-graphene membranes. Our findings indicate that there is a significant tendency for the formation of short-range order in close proximity to the graphene membrane surface. This leads to a greater concentration of water and ions, suggesting strong interactions between the membrane and the saltwater solution. Furthermore, we found that the starch-graphene membrane was most efficient in sieving out ions when the starch loading is 15 wt.%, and the pore diameter is 14 Å. At these conditions, the starch-graphene membrane showed a high water transport rate and maintained a high level of ion rejection.

Methods

We investigated the effect of loading of starch and the pore diameter on the pressure-induced transport, structure, and dynamics of Na+, Cl−, and water using the GROMACS 2021.4 package. We further analyze the density profiles of water and ions in the context of ion-polymer and water-polymer interactions and provide mechanistic insights into the piston-induced flow of saltwater through the starch-graphene membranes using Visual Molecular Dynamics (VMD) software.

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Schematic 1
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Data Availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on a reasonable request.

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Acknowledgements

The authors acknowledge the Computer Centre of IIT Jodhpur, the HPC centre at the Department of Physics, Freie Universität Berlin (https://doi.org/10.17169/refubium-26754), for providing computing resources that have contributed to the research results reported in this paper.

Funding

SM acknowledges support for the SERB International Research Experience Fellowship SIR/2022/000786 and SERB CRG/2019/000106 provided by the Science and Engineering Research Board, Department of Science and Technology, India.

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Authors and Affiliations

  1. Polymer Electrolytes and Materials Group (PEMG), Department of Physics, Indian Institute of Technology Jodhpur, Karwar, Rajasthan, 342030, India

    Suleman Jalilahmad Ansari, Souhitya Kundu & Santosh Mogurampelly

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  1. Suleman Jalilahmad Ansari
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  2. Souhitya Kundu
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  3. Santosh Mogurampelly
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Contributions

S. J. Ansari performed the simulations, analyzed the data, and wrote the original manuscript. S. Kundu performed the simulations and analyzed the data. S. Mogurampelly conceived and supervised the project, analyzed the data, wrote the manuscript, and received the funding.

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Correspondence to Santosh Mogurampelly.

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Ansari, S.J., Kundu, S. & Mogurampelly, S. Molecular dynamics simulations of the effect of starch on transport of water and ions through graphene nanopores. J Mol Model 30, 125 (2024). https://doi.org/10.1007/s00894-024-05921-4

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