Investigating Hydrogen Bonding Interactions in Aniline‐Acetone Binary Mixture through Molecular Dynamics Simulations

Abstract Binary liquid systems serve as valuable prototypes for comprehending biologically and chemically relevant properties of hydrogen bonds, revealing both noteworthy patterns and anomalies in their behaviour. Aniline, acetone and their binary mixtures with other liquids are used in various industrial processes, drug design, and as cleaning agents. This study is a molecular dynamics exploration of aniline and acetone binary mixture, over a concentration range of 9 : 1–1 : 9 for each component. The investigation includes employing techniques such as radial distribution function (RDF), coordination number calculation, hydrogen bond statistics, and graph theoretical analysis (GTA) through the NetworkX module in python, cluster analysis, Voronoi entropy calculation, interaction energy calculation and FTIR spectroscopy for all concentrations studied. The results uncover a compelling trend: a decrease in the number of hydrogen bonds as the concentration of acetone increases. Additionally, increased acetone concentration correlates positively with the breakdown of larger and more complex hydrogen‐bonded structures, indicating the formation of small hydrogen‐bond structures.