Exploring Bioinspired Designed DES for Their Acetylene Sensing Capabilities via DFT Calculations and Molecular Dynamics Simulations

Abstract

Acetylene (C₂H₂) is a colourless and odourless gas, making leak detection challenging. It can react with certain metals, such as copper and silver, to form highly sensitive and explosive compounds. Therefore, designing a highly efficient C₂H₂ sensor is of paramount importance for environmental and safety reasons. Utilizing deep eutectic solvents (DESs) offers a cost-effective and efficient method for sensing and removing C₂H₂. Theoretical exploration of a DES composed of choline chloride and amino acid was conducted using density functional theory (DFT) calculations to assess its efficacy in adsorbing C₂H₂. The DESs were optimized, and calculations were executed using Gaussian 16 software with the 6-311G* (d,p) basis set and the B3LYP method. The DES exhibited anticorrosive and antioxidant properties, which could enhance the stability and longevity of the sensor, especially in harsh environments. Among the DES systems studied, the system labelled 17A exhibited the most negative Gibbs free energy as determined by the DFT calculations. The change in optimization energy for the 10AAc system in the gaseous state was found to be − 0.3054 kJ·mol^–1. Additionally, Molecular Dynamics (MD) simulations were performed to analyse the interactions of the DES-C₂H₂ complex with the lowest optimization energy (10AAc) using Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF) trajectories.

Graphical Abstract