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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 50: Poster Session III

CPP 50.27: Poster

Dienstag, 17. März 2020, 14:00–16:00, P1C

Open systems approach to molecular dynamics simulations of liquids out of equilibrium — •Roya Ebrahimi Viand, Luigi Delle Site, Rupert Klein, and Felix Höfling — Department of Mathematics and Computer Science, Freie Universität Berlin

We discuss the simulation of Lennard-Jones liquids subject to thermal and/or density gradients. In particular, we employ Adaptive Resolution Simulations (AdResS) in their recent form [1] to realise open boundaries and grand-canonical reservoirs. The model is validated by comparing it with full non-equilibrium simulations of atomistic resolution. The combination of out-of-equilibrium systems with open boundaries prompts for the development of a theoretical framework that treats the boundary conditions in a physically consistent manner. In this perspective, our study represents a numerical implementation of the conceptual approach put forward by Bergman and Lebowitz [2] for such situations.

[1] L. Delle Site et al., Adv. Theory Simul. 2, 1900014 (2019).

[2] P. G. Bergman and J. L. Lebowitz, Phys. Rev. 99, 578 (1955).