Regensburg 2025 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 4: Solid-Liquid Interfaces: Structure
O 4.6: Vortrag
Montag, 17. März 2025, 11:45–12:00, H4
Polarizable model of graphite and its applications to nanotechnology — Krishan Kanhaiya1, Hendrik Heinz2, and •Marialore Sulpiziz3 — 1Ruhr-Universität Bochum — 2University of Colorado Boulder — 3Ruhr-Universität Bochum
Graphitic materials are of significant importance in the research and industrial community due to their tunable electrical conductivity, band gap, thermal property and high strength to mass ratio. They are used in battery or fuel cells as electrodes, refractory material, lubricant, aerospace, water purification, and bio-sensing etc.. We present a realistic, all-atom polarizable model of graphite with flexible dummy electrons to model the polarizable nature of electron cloud, similar to the approach which was used to describe image charge effects for ions approaching metal surfaces. The models predict density, lattice parameters, surface energy, hydration energy, water contact angle and elastic constants within 1%, 1%, 5%, 5%, 5% and ~15 % respectively as per the Interface Force Field protocol. Additionally, the model also reproduces experimental and DFT data on binding energies and profiles for cations , anions and neutral molecules (water, amino acids, and organic molecules). We further discuss friction coefficient across the graphene surface and nanotubes in order to model flow characteristics of water over such surfaces . An accurate description of such systems is key to design improved functional materials and devices for water desalination and blue energy (electric energy from salinity gradient in two different electrolyte solutions).
Keywords: Graphite; Classical Simulation; Polarizable Model; Interfacial Adsorption; Water interface