Berlin 2024 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 14: 2D Materials

CPP 14.4: Talk

Monday, March 18, 2024, 17:00–17:15, H 0111

Atomistic simulation of a novel non-covalent functionalized graphene-based sensor material for body odor volatilomes detection — •Li Chen¹, Nina Tverdokhleb¹, Arezoo Dianat¹, Rafael Gutierrez¹, Alexander Croy², and Gianaurelio Cuniberti¹ — ¹Institute for Materials Science, Dresden University of Technology, Dresden 01062, Germany — ²Institute of Physical Chemistry, Friedrich Schiller University Jena, 07737, Jena, Germany

Detecting the body odor volatilomes (BOVs) represents a crucial step in comprehending its implications for human social interactions and healthcare. This work explores a novel mucin-based receptor functionalized graphene-based sensor material for BOVs detection through atomistic simulations. The density functional theory (DFT) investigation involves calculating the binding features of analyte-substrate interactions, including binding energy and charge transfer. These electronic properties characterize the sensing mechanisms and yield synergistically sensor signal response in the end, which could be estimated by the work function change before and after BOVs adsorption. This research enhances the fundamental understanding of the analyte-receptor interactions and potentially facilitates the selection and optimization of the receptors in pursuit of high responsiveness and excellent discrimination capabilities.

Keywords: DFT; functionalized graphene; BOV; adsorption; work function