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Supporting Information : Deuteron Quadrupole Coupling Constants and Reorientational Correlation Times in Protic Ionic Liquids by Means of NMR Relaxation Time Experiments , DFT-Calculations and Molecular Dynamics Simulations
| Content Provider | Semantic Scholar |
|---|---|
| Author | Strauch, Matthias Bonsa, Anne-Marie Golub, Benjamin Overbeck, Viviane Michalik, Dirk Paschek, Dietmar Ludwig, Ralf |
| Copyright Year | 2016 |
| Abstract | To complement the NMR experiments, we compute the reorientational dynamics of the Triethylammonium (TEA) cation in three different protic ionic liquids (Trietylammonium-Methylsulfonate, Trietylammonium-Triflate, TriethylammoniumBis(Trifluoromethyl-Sulfonyl)Imide) from MD simulation data. We are using recently introduced all-atom forcefield models [1, 2], and are covering the temperature range between 300K and 400K, while employing simulation length up to 100 ns. The employed forcefield parameters for TEA, Methylsulfonate (MS), and Triflate (TF) are available from Ref. [1], whereas the parameters for the Bis(Trifluoromethyl-Sulfonyl)Imide-anion (NTf2) were taken from Ref. [2]. All simulated protic ionic liquids are presented by systems composed of 256 ion pairs in a cubic simulation box using periodic boundary conditions. All molecular dynamics (MD) simulations are performed in the isobaric isothermal (NPT ) ensemble, employing Nosé-Hoover thermostats [3, 4], and Rahman-Parrinello barostats [5, 6], using coupling-times of τT =0.5 ps, and τp = 2ps, respectively. The electrostatic interactions are treated in the “full potential” approach by the smooth particle mesh Ewald summation [7] with a real space cutoff of 1.0 nm and a mesh spacing of approximately 0.12 nm and 4th order interpolation. The Ewald convergence factor α was set to 3.38 nm−1 (corresponding to a relative accuracy of the Ewald sum of 10−5). A 2.0 fs timestep was used for all simulations and the constraints were solved using the SETTLE procedure [8]. During the simulations all bond-length were kept fixed. All simulations reported here were carried out using the GROMACS 5 program [9, 10]. For all reported mixtures and temperatures initial equilibration runs of 1 ns length were performed using the Berendsen weak coupling scheme for pressure and temperature control τT = τp=0.5 ps [11]. Production |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://www.rsc.org/suppdata/c6/cp/c6cp01462c/c6cp01462c1.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
