Regensburg 2022 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 9: Modeling and Simulation of Soft Matter (joint session CPP/DY)

CPP 9.4: Vortrag

Montag, 5. September 2022, 15:45–16:00, H39

Systematic parametrization of non-Markovian dissipative thermostats for coarse-grained molecular simulations with accurate dynamics — •Viktor Klippenstein and Nico F. A. Van Der Vegt — Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, 64287 Darmstadt, Germany

The Mori-Zwanzig theory, in principle, allows to derive an exact equation of motion for coarse-grained degrees of freedom based on the dynamics of an underlying fine-grained reference system.[1] Still, in practice the simultaneous representation of structural and dynamic properties in particle-based models poses a complicated problem, e.g. due to the non-linearity of the exact coarse-grained equation of motion.

A viable approximate approach is to start from a conservative coarse-grained force-field and to extend the standard Newtonian equation of motion used in molecular simulation with a linear generalized Langevin thermostat. We demonstrate how such a thermostat can be parametrized to correctly represent dynamic properties, both in a purely bottom-up approach[2,3] or by applying iterative optimization.[3] We consider the Asakura-Oosawa model as a simple test case.[3]
[1] V. Klippenstein, M. Tripathy, G. Jung, F. Schmid, and N. F. A. van der Vegt, The Journal of Physical Chemistry B 125, 4931 (2021).
[2] V. Klippenstein and N. F. A. van der Vegt, The Journal of Chemical Physics 154, 191102 (2021).
[3] V. Klippenstein and N. F. A. Van Der Vegt, The Journal of Chemical Physics under review (2022).