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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: French-German Session: Simulation Methods and Modeling of Soft Matter III

CPP 21.5: Talk

Tuesday, March 10, 2026, 10:45–11:00, ZEU/0255

Molecular Dynamics Insights into Thermodynamic and Structural Properties of Water Adsorbed Poly(Heptazine Imide) Zeolites — •Youssef Mabrouk¹, Akshey Suresh², Yizak Tzegazab², Lingli Ni², Martin Oschatz², Alexander Croy¹, and Stefanie Gräfe¹ — ¹Friedrich Schiller University of Jena, Insitute of Physical Chemistry, Lessingstraße 4, 07743 Jena, Germany — ²Friedrich Schiller University of Jena, Institute for Technical Chemistry and Environmental Chemistry, Philosophenweg 7a, 7743 Jena, Germany

The recently reported reversible water adsorption of porous layered carbon nitrogen frameworks suggests their high potential as functional materials for energy storage and conversion applications specifically in view of the controlled crystallinity and polarity and water binding motifs these frameworks offer. Based on molecular dynamics simulations of pressure-controlled solid/gas equilibrium isotherms, the framework structure-dependent adsorption of water in poly(heptazine imides) is here investigated. Using minimal motifs of heptazine sheets in pressure-controlled water vapor environments, the load-dependent transition from monomolecular to condensation-limited adsorption is furthermore investigated. The hydrophilicity characterized by the isotherms agree with physiosorption experiments. The layer planarity and pore geometry-dependent crystallinity characterized by the structure factor and normal modes agree with x-ray diffraction and infrared spectroscopy experiments. Overall, our results contribute to identifying the relevance of each structural motif to adsorption.

Keywords: Adsorption; Condensation; Interfaces; 2D Materials; Porous Materials