[SY-O9] Quantum chemistry vs. rheology of some EMIM-based ionic liquids
Ab-initio tribology is the part of computational tribology mainly dealing with tribological phenomena where electrons matter. In a previous work, [1] for example, the electronic contribution to the real contact area has been estimated by applying Bader’s quantum theory of atoms in molecules (AIM). [2]
In this contribution, AIM is used in combination with the density-functional theory (DFT), i.e., for the accordingly determined ab-initio electronic charge density in case of some 1-ethyl-3-methyl-imidazolium-based ionic liquids (ILs) to topologically characterize the involved ions also when the selected EMIM-based ILs are confined. Considering the calculated Bader’s manifolds for both the free-standing and confined ions, and the separation area between the ions, an attempt will be made (i) to explain for ILs both experimentally [3] and computationally [4] observed layered structures, and (ii) to evaluate the relaxation time of ions. The latter will also be compared with that derived from the measured viscosities, and in addition the measured viscosities will be correlated with some DFT-determined quantum chemical indices [5].
1. M. Wolloch, G. Feldbauer, P. Mohn, J. Redinger, and A. Vernes, Ab-initio calculation of the real contact area on the atomic scale, Phys. Rev. B 91, 195436 (2015)
2. Richard F. W. Bader, The density in density-functional theory, J. Mol. Struc - TheoChem 943 (1-3), 2 (2010)
3. A. M. Smith, K. R. J. Lovelock, N. N. Gosvami, Peter Licence, A. Dolan, T. Welton, and S. Perkin, Monolayer to bilayer structural transition in confined pyrrolidinium-based ionic liquids, J. Phys. Chem. Lett. 4, 378 (2013)
4. K. Gkagkas, and V. Ponnuchamy, The impact of coulombic interactions among polar molecules and metal substrates on flow and lubrication properties, Model. Simul. Mater. Sci. Eng. 25 (6), 064004 (2017)
5. M. Karelson, V. S. Lobanov, and A. R. Katritzky, Quantum chemical descriptors in QSAR/QSPR studies, Chem. Rev. 96, 1017 (1996)
In this contribution, AIM is used in combination with the density-functional theory (DFT), i.e., for the accordingly determined ab-initio electronic charge density in case of some 1-ethyl-3-methyl-imidazolium-based ionic liquids (ILs) to topologically characterize the involved ions also when the selected EMIM-based ILs are confined. Considering the calculated Bader’s manifolds for both the free-standing and confined ions, and the separation area between the ions, an attempt will be made (i) to explain for ILs both experimentally [3] and computationally [4] observed layered structures, and (ii) to evaluate the relaxation time of ions. The latter will also be compared with that derived from the measured viscosities, and in addition the measured viscosities will be correlated with some DFT-determined quantum chemical indices [5].
1. M. Wolloch, G. Feldbauer, P. Mohn, J. Redinger, and A. Vernes, Ab-initio calculation of the real contact area on the atomic scale, Phys. Rev. B 91, 195436 (2015)
2. Richard F. W. Bader, The density in density-functional theory, J. Mol. Struc - TheoChem 943 (1-3), 2 (2010)
3. A. M. Smith, K. R. J. Lovelock, N. N. Gosvami, Peter Licence, A. Dolan, T. Welton, and S. Perkin, Monolayer to bilayer structural transition in confined pyrrolidinium-based ionic liquids, J. Phys. Chem. Lett. 4, 378 (2013)
4. K. Gkagkas, and V. Ponnuchamy, The impact of coulombic interactions among polar molecules and metal substrates on flow and lubrication properties, Model. Simul. Mater. Sci. Eng. 25 (6), 064004 (2017)
5. M. Karelson, V. S. Lobanov, and A. R. Katritzky, Quantum chemical descriptors in QSAR/QSPR studies, Chem. Rev. 96, 1017 (1996)