Molecular-level insights into hydrogen bond behavior of protic ionic liquid-water mixtures at the interface of phospholipid bilayers

Yi Luo; Yongping Luo; Fahui Wang; Minghua Jiang; Zixuan Li; Yinqi Luo

doi:10.1117/12.2628591

16 February 2022 Molecular-level insights into hydrogen bond behavior of protic ionic liquid-water mixtures at the interface of phospholipid bilayers

Yi Luo, Yongping Luo, Fahui Wang, Minghua Jiang, Zixuan Li, Yinqi Luo

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Proceedings Volume 12164, International Conference on Optoelectronic Materials and Devices (ICOMD 2021); 1216419 (2022) https://doi.org/10.1117/12.2628591
Event: 2021 International Conference on Optoelectronic Materials and Devices, 2021, Guangzhou, China

Abstract

Here we report a series of molecular dynamics simulations to explore the hydrogen bonds (HBs) behavior of ethylammonium nitrate (EAN) protic ionic liquid(IL)-water mixtures with different concentrations at the interface with POPC bilayers. Our simulation results clearly demonstrate that the POPC–H₂O and POPC–EA⁺ HBs are strongest among all kinds of HBs, so that all of the EA⁺–NO^-₃, EA⁺–H₂O, NO₃––H₂O, and H₂O–H₂O HBs at the interface are enhanced compared to those in the bulk phase. Specifically, the order of these HB strength at the interface is POPC–H₂O > POPC– EA⁺ > H₂O–H₂O < NO^-₃ –H₂O < EA⁺–H₂O > EA⁺–NO^-₃ HBs. Furthermore, increasing EAN concentration can be favorable to a further enhancement of all these HB strength at the interface, which lead to slower rotations of EA⁺, NO^-₃, and H₂O as the EAN concentration increases. Accordingly, the relevant HB networks around the EA⁺, NO^-₃ and H₂O are also found to change considerably with the addition of EAN protic ionic liquid. Our simulation results in this work provide some molecular-level insights into the concentration-dependent HB behavior of protic ionic liquid-water mixtures at the interface of phospholipid bilayer, which is of great importance for scientist to understand the influence of ionic liquid on the function of cell membranes.

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Yi Luo, Yongping Luo, Fahui Wang, Minghua Jiang, Zixuan Li, and Yinqi Luo "Molecular-level insights into hydrogen bond behavior of protic ionic liquid-water mixtures at the interface of phospholipid bilayers", Proc. SPIE 12164, International Conference on Optoelectronic Materials and Devices (ICOMD 2021), 1216419 (16 February 2022); https://doi.org/10.1117/12.2628591

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KEYWORDS

Interfaces

Molecules

Hydrogen

Liquids

Motion models

Chemical species

Ions

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