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Scientific Computing and Algorithms in Industrial Simulations pp 265–284Cite as

Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids

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Abstract

Ionic liquids are highly relevant for industrial applications as they stand out due to their special chemical and physical features, e.g. low vapor pressure, low melting point or extraordinary solution properties. The goal of this work is to study the capability of the three ionic liquids [C2MIM][NTf2], [C12MIM][NTf2] and [C2MIM][EtSO4] to diffuse through a POPC membrane (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine). To achieve this, we used molecular simulation techniques, which on the one hand give insight into specific domains of the membrane and on the other hand compute partition coefficients and free energy profiles of solutes in lipid membranes, which cannot be measured by labor experiments. To be as accurate as possible we parameterized a new united atom force field for the ionic liquid of type 1-alkyl-3-methylimidazoliumethylsulfate [C n MIM][EtSO4] with n = 1,2,4,6,8. Like the other IL force field for [C n MIM][NTf2] (see Köddermann et al., ChemPhysChem 14, 3368–3374, 2013) used in this work, the new one was derived to reproduce experimental densities and self-diffusion coefficients. The new force field reproduces the experimental data extremely well. Using this force field, the influences of cation and anion exchanges as well as the variation of the chain length on the free energy could be analyzed. We performed umbrella-sampling to characterize the free energy profile of one ion pair, accompanied by a second one, in solution, at the membrane interface, and inside the membrane. In the outlook we present our intention to parameterize force fields in a systematic and user-friendly way. We will use the combination of two optimization toolkits, developed at SCAI: The global optimization toolkit CoSMoS and the local optimization techniques implemented in the software package GROW.

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Acknowledgements

We thank Stefan Grundei and the Klüber Lubrication KG for continued interest and the German Federal Ministry for Education and Research (BMBF) for financial support through the SchmiRMal grant No. 03X4009G.

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Authors and Affiliations

  1. Fraunhofer Institute for Algorithms and Scientific Computing SCAI, Schloss Birlinghoven, 53757, Sankt Augustin, Germany

    Thorsten Köddermann, Marco Hülsmann & Dirk Reith

  2. Bonn-Rhein-Sieg University of Applied Sciences, Grantham-Allee 20, 53757, Sankt Augustin, Germany

    Martin R. Schenk, Marco Hülsmann, Andreas Krämer, Karl N. Kirschner & Dirk Reith

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  1. Thorsten Köddermann
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  2. Martin R. Schenk
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  3. Marco Hülsmann
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Correspondence to Dirk Reith .

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  1. Schloss Birlinghoven, Fraunhofer-Institut SCAI, Sankt Augustin, Germany

    Michael Griebel

  2. Schloss Birlinghoven, Fraunhofer-Institut SCAI, Sankt Augustin, Germany

    Anton Schüller

  3. Schloss Birlinghoven, Fraunhofer-Institut SCAI, Sankt Augustin, Germany

    Marc Alexander Schweitzer

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Köddermann, T., Schenk, M.R., Hülsmann, M., Krämer, A., Kirschner, K.N., Reith, D. (2017). Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids. In: Griebel, M., Schüller, A., Schweitzer, M. (eds) Scientific Computing and Algorithms in Industrial Simulations. Springer, Cham. https://doi.org/10.1007/978-3-319-62458-7_14

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