SKM 2023 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 23: Poster II
MM 23.28: Poster
Dienstag, 28. März 2023, 18:15–20:00, P2/OG1+2
Freezing of water in 3 nm silica nanopores: A molecular dynamics study — •Lars Dammann1,2, Robert Horst Meißner2,3, and Patrick Huber1,2 — 1Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, Hamburg 22607, Germany — 2Hamburg University of Technology, Am Schwarzenberg-Campus 1, Hamburg 21073, Germany — 3Institute of Surface Science, Helmholtz-Zentrum Hereon, Max-Planck-Str. 1, Geesthacht 21502, Germany
The crystallization of water in extreme spatial confinement of nanoporous media plays a pivotal role in many natural and technological processes, ranging from frost heave to modern materials processing. However, the induced interfacial stresses in the porous medium during crystallization, the crystalline structures of nanoconfined water and the lower bounds of pore sizes that still permit phase transitions are subject of scientific discussions. Molecular dynamics simulations might support the investigation of open questions about the phase transitions of water in nanoporous systems. However, liquid to solid phase transitions of bulk water are difficult to simulate since the nucleation process is energetically hindered. In strong confinement the phase transition of water is further frustrated which makes a brute force approach computationally unfeasible. Additionally it is difficult to find collective variables for enhanced sampling techniques without knowledge about the target structure. We present our ongoing investigation on if and how MD simulations about the freezing of water in nanoporous media can be conducted with an exemplary silica nanopore structure of 3 nm pore diameter.