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

Thorsten Köddermann, Martin R. Schenk, Marco Hülsmann (), Andreas Krämer, Karl N. Kirschner and Dirk Reith ()
Additional contact information
Thorsten Köddermann: Fraunhofer Institute for Algorithms and Scientific Computing SCAI
Martin R. Schenk: Bonn-Rhein-Sieg University of Applied Sciences
Marco Hülsmann: Fraunhofer Institute for Algorithms and Scientific Computing SCAI
Andreas Krämer: Bonn-Rhein-Sieg University of Applied Sciences
Karl N. Kirschner: Bonn-Rhein-Sieg University of Applied Sciences
Dirk Reith: Fraunhofer Institute for Algorithms and Scientific Computing SCAI

A chapter in Scientific Computing and Algorithms in Industrial Simulations, 2017, pp 265-284 from Springer

Abstract: 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.

Date: 2017
References: Add references at CitEc
Citations:

There are no downloads for this item, see the EconPapers FAQ for hints about obtaining it.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-319-62458-7_14

Ordering information: This item can be ordered from
http://www.springer.com/9783319624587

DOI: 10.1007/978-3-319-62458-7_14

Access Statistics for this chapter

More chapters in Springer Books from Springer
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().