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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 50: Poster Session III

CPP 50.26: Poster

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

The physics of the adaptive resolution approach to open systems — •Abbas Gholami, Felix Höfling, Rupert Klein, and Luigi Delle Site — Department of Mathematics and Computer Science, Freie Universität Berlin

The Adaptive Resolution Simulation (AdResS) scheme in its recent formulation couples an open region of interest to a reservoir of non-interacting particles [1]. Building on the statistical mechanics of the grand-canonical ensemble, we relate the chemical potential of the simulated atomistic liquid to the ingredients of the AdResS setup. Numerical tests for Lennard-Jones liquids were carried out to corroborate the formal derivation. The obtained expression differs in structure from that for AdResS with smoothly interpolated forces [2] and permits an interpretation in the framework of stochastic thermodynamics and the Jarzynski equality.

[1] L. Delle Site, C. Krekeler, J. Whittaker, A. Agarwal, R. Klein, and F. Höfling, Adv. Theory Simul. 2, 1900014 (2019).

[2] A. Agarwal, H. Wang, C. Schütte, and L. Delle Site, J. Chem. Phys. 141, 034102 (2014).