Lars Dammann: Water in mesoporous materials: investigating capillary flow, elastocapillarity, and phase transitions with molecular dynamics simulations

Lars Dammann (6/2026) (pdf-file)

 

Abstract

Water-driven mesoporous materials offer great potential for sustainable applications. This work elucidates the analytical modeling of capillary flows of water in ordered, cylindrical silica mesopores and the resulting imbibition-induced elastocapillarity. The results could support the development of novel sensors, and actuators. In addition, a method for enabling liquid-to-solid phase transitions in molecular dynamics simulations is presented. In the future this method could be used to investigate liquid-to-solid phase transitions in mesoporous materials..

 

Kurzzusammenfassung

Wassergetriebene mesoporöse Materialien bieten ein großes Potenzial für nachhaltige Anwendungen. Diese Arbeit beleuchtet die analytische Modellierung von Kapillarströmungen von Wasser in geordneten, zylindrischen Siliziumdioxid-Mesoporen sowie die daraus resultierende imbibitionsinduzierte Elastokapillarität. Die Ergebnisse könnten die Entwicklung neuartiger Sensoren und Aktuatoren unterstützen. Zusätzlich wird eine Methode zur Ermöglichung von Flüssig-Fest-Phasenübergängen in Molekulardynamik-Simulationen vorgestellt. Diese Methode könnte künftig für die Untersuchung von Flüssig-Fest-Phasenübergängen in mesoporösen Materialien genutzt werden.

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