Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 42: Focus: Multiscale Simulations for Soft Matter: The Challenge of Dynamics (joint session CPP/DY, organized by CPP)
CPP 42.9: Hauptvortrag
Mittwoch, 9. März 2016, 17:45–18:15, H51
Coarse-graining of conservative and non-conservative interactions in molecular liquids — •Nico van der Vegt — Technische Universität Darmstadt, Darmstadt, Germany
In my talk, I will discuss two central challenges in multiscale simulations of soft matter: How can we improve the transferability of bottom-up coarse grained models? How can we improve the coarse-grained model’s dynamical properties? Both questions are important, in particular when transport and nonequilibrium processes are studied. I will present a bottom-up coarse-graining procedure for constructing conservative and non-conservative (dissipative and stochastic) interactions for Dissipative Particle Dynamics (DPD) models of molecular liquids. This procedure is based on the Conditional Reversible Work (CRW) method.1 I will address the chemical and state-point transferability of conservative potentials for coarse-grained molecular liquids in bulk and at interfaces,2,3 and discuss challenges that remain in modelling dynamical properties of molecular liquids with CRW-DPD models.4
References: (1) E. Brini, V. Marcon, N. F. A. van der Vegt, PCCP 13, 10468-10474 (2011). (2) E. Brini, N. F. A. van der Vegt, J. Chem. Phys. 137, 154113 (2012). (3) V. R. Ardham, G. Deichmann, N. F. A. van der Vegt, F. Leroy, J. Chem. Phys. 143, 243135 (2015) (4) G. Deichmann, V. Marcon, N. F. A. van der Vegt, J. Chem. Phys. 141, 224109 (2014)