Ion Transport in 2D Polymer-Based Monolayers and Heterostructures (C09*)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 417590517

The project will develop and implement the computational methods for the explicit inclusion of nuclear quantum effects (NQE) and the construction of neural-network-based potentials within the CP2k program suite, which are then employed aiming to better understand the 2DP systems investigated. For this, these systems will be first modelled and a relationship with their functional properties such as the adsorption strength, electrical conductivity, catalytic activity and ion transport be established.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1415: Chemistry of Synthetic Two-Dimensional Materials
• Applicant Institution: Technische Universität Dresden
• Project Head: Professor Dr. Thomas D. Kühne