Berlin 2024 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 14: 2D Materials

CPP 14.1: Vortrag

Montag, 18. März 2024, 16:15–16:30, H 0111

Molecular dynamics dimulation: exploring human odorant adsorption on functionalized 2D carbon surfaces. Workflow. — •Nina Tverdokhleb¹, Li Chen¹, 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

Our group explores the sensory properties of graphene and nanotubes functionalized with mucin-based smell receptors specifically designed to detect human odorant molecules. This involves a molecular dynamics simulation using the NAMD software to analyze interactions between pools of receptors and odorants in the gaseous phase. The adsorption energy of odorants on functionalized graphene is assessed using The Adaptive Biasing Force (ABF) Method [1], revealing correlations with structural characteristics. Moreover, we ascertain the receptor recovery time through the application of the Arrhenius law, and extract temporal associations from molecular dynamic trajectories. This approach holds the promise of fostering a more profound understanding of the sensory mechanisms, contributing to the development of electronic olfaction for enhanced disease detection.

[1] Eric Darve, David Rodríguez-Gómez, and Andrew Pohorille. Adaptive biasing force method for scalar and vector free energy calculations. J. Chem. Phys., 128(14):144120, 2008.

Keywords: functionalized graphene; odorant molecules; adsorption energy; recovery time; adaptive biasing force method