Regensburg 2019 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 41: Modeling and Simulation of Soft Matter II (joint session CPP/DY)
DY 41.7: Vortrag
Donnerstag, 4. April 2019, 11:30–11:45, H13
Relative resolution: A multipole approximation at appropriate distances — •Aviel Chaimovich1, Kurt Kremer2, and Christine Peter3 — 1Max Planck Institute of Colloids and Interfaces, 14476 Potsdam — 2Max Planck Institute for Polymer Research, 55128 Mainz — 3University of Konstanz, 78464 Konstanz
Recently, we introduced Relative Resolution as a hybrid formalism for fluid mixtures [1]. The essence of this approach is that molecular resolution switches in terms or relative separation: While near neighbors are characterized by a detailed fine-grained model, far neighbors are characterized by a simplified coarse-grained model. In this presentation, we notably show the comprehensive mathematics of our multiscale algorithm: We cast our Hamiltonian in terms of a multipole approximation at appropriate distances, which allows us for an analytical parameterization between the fine-grained and coarse-grained models. We consequently test the ability of Relative Resolution in describing various nonpolar liquids, in turn, capturing correctly and efficiently the statics and dynamics of many structural correlations and thermal properties across state space. Furthermore, we show that our multiscale approach works best if we switch between the fine-grained and coarse-grained potentials between the primary and secondary coordination shells: At this location, all orientations become negligible in the Hamiltonian. We conclude by discussing how Relative Resolution is the inherent variant, for molecular simulations, of the famous ``cell-multipole'' approach.
[1] A. Chaimovich, C. Peter, and K. Kremer (JCP, 2015).