Regensburg 2022 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 49: Polymer and Molecular Dynamics, Friction and Rheology
CPP 49.6: Talk
Friday, September 9, 2022, 12:45–13:00, H39
Liquid flow through nanoporous media: non-linear response and blocking — •Roya Ebrahimi Viand1 and Felix Höfling1,2 — 1Department of Mathematics and Computer Science, Freie Universität Berlin, Germany — 2Zuse Institute Berlin, Germany
Directed fluid flow is a major transport mechanism in porous media that can either be generated by pumps or emerge in response to a pressure gradient. The pressure-flow relation and how it depends on the structure and geometry of the medium is investigated by non-equilibrium molecular dynamics (NEMD) simulations of a flow of dense liquids through regular bead packings as a model for nanoporous medium. Upon decreasing the porosity, we find a significant non-linear response. The linear permeability varies over two orders of magnitude and vanishes beyond a critical porosity. Our simulations further exhibit a substantial increase in temperature inside the porous medium, which we attribute to the local balance of energy fluxes using fluid mechanical conservation laws. Finally, we show that a recent NEMD approach based on the adaptive resolution simulation (AdResS) technique can help to decrease the required simulation volume considerably [1,2]. This simulation approach is expected to be highly applicable for research on flow in porous as well as biological media.
[1] R. Ebrahimi Viand et al., J. Chem. Phys. 153, 101102 (2020)
[2] R. Klein, R. Ebrahimi Viand et al., Adv. Theory Simul. 4, 2100071 (2021)