2018 - Sustainable Industrial Processing Summit & Exhibition
4-7 November 2018, Rio Othon Palace, Rio De Janeiro, Brazil
| How to Predict Physico-chemical Properties from MD Simulations Christian Schröder1; 1UNIVERSITY OF VIENNA, Vienna, Austria; PAPER: 304/Molten/Regular (Oral) SCHEDULED: 11:45/Wed./Bossa (150/3rd) ABSTRACT: Ionic liquids are complex Coulombic fluids with many interesting physico-chemical properties. However, experimental results are often difficult to interpret in terms of cationic and anionic contributions. In addition, the impact of particular functional groups, of the chain length of the cations or of different compositions of ionic liquid mixtures, is unclear. Consequently, fundamental knowledge on the modes of interaction between the ions is appreciated for the design of more efficient ionic liquid combinations for a particular application [1]. Here, simulations on quantum-mechanical as well as on molecular dynamics level may help to decompose the overall behavior of the ionic liquid mixtures into contributions of interest, e.g. cationic/anionic/co-solvent, translational/rotational/vibrational, permanent and induced dipoles, hydrogen bonded networks, ionic clusters, etc. [2,3]. Furthermore, hypotheses on corresponding mechanisms can be tested individually for their validity [4]. In this talk we will discuss the advantages and limits of several computational methods to predict and interpret various physico-chemical properties with an emphasis on equilibrium and non-equilibrium molecular dynamics simulations [5]. References: [1] C. Schröder: "General review of ionic liquids and their properties" in "Analytical applications of ionic liquids" (World Scientific) edited by M. Koel (2016) [2 ] Carlos E. S. Bernardes, Karina Shimizu, Jose Nuno Canongia Lopes, Philipp Marquetand, Esther Heid, Othmar Steinhauser and Christian Schröder, Phys. Chem. Chem. Phys. (2016), 18, 1665 [3] Schröder, C. Top Curr Chem (Z) (2017) 375, 25 [4] V. Zeindlhofer, M. Berger, O. Steinhauser and C. Schröder J. Chem. Phys. (2018), 148, 193819 [5] E. Heid C. Schröder Phys. Chem. Chem. Phys. (2018), 20, 5246 |
