Berlin 2018 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
DY: Fachverband Dynamik und Statistische Physik
DY 38: Modeling and Simulation of Soft Matter II (joint session CPP/DY)
DY 38.5: Talk
Wednesday, March 14, 2018, 11:00–11:15, C 230
Investigating structural and thermodynamic representability for coarse-grained models of ionic liquids — •Svenja Wörner1, Joseph Rudzinski1, Tamisra Pal2, Michael Vogel2, Kurt Kremer1, and Tristan Bereau1 — 1Max-Planck-Institut für Polymerforschung, Mainz, Germany. — 2Technische Universität Darmstadt, Darmstadt, Germany.
Coarse-grained models are usually parameterized to reproduce either structure or thermodynamic properties. The coarse-grained model for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate developed by Bhargava et al was parameterized to reproduce density and surface tension and therefore lacks detailed structural accuracy. In this work, we investigate to what extent the structural accuracy of this model can be improved while retaining the original thermodynamic target properties. We employ the generalized Yvon-Born-Green framework, which utilizes an integral equation theory that systematically connects the coarse-grained model parameters to the pair correlation functions. This methodology is not only useful for parameterizing new force fields , but can also be used to systematically perturb parts of potentials or to incorporate information from other state points to refine an existing force field. We demonstrate that perturbing only the hard core of the potential of the non-bonded interactions for ionic liquid model significantly improves the structure while retaining thermodynamic information included in the original model. Adding information from multiple temperatures may further improve representablility.