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Hydrogen-bonded networks in alcohol-acetone binary mixtures: molecular dynamics study

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Abstract

Our previous studies on various hydrogen-bonded binary systems have shown anomalous physico-chemical properties at lower (10–30%) volume concentrations of either one or both of the components. In order to have a better understanding of this phenomenon, a systematic molecular dynamics study of binary mixtures of acetone with eight primary alcohols (R-OH, with R = 1 to 8) was undertaken. The structure of the binary systems is studied using radial distribution function, hydrogen bond statistics, and graph theoretical approach. Two distinct features are observed. Firstly, the bunching of R = (1, 2), R = (3, 4, 6), and R = (5, 7, 8)-acetone mixture in their hydrogen bond characteristics. Secondly, the number of alcohol-acetone hydrogen bonds is more for R = (3, 4, 6) and the alcohol-alcohol hydrogen bonds for the rest, indicating a preferential bonding of R = (3, 4, 6) alcohols with acetone when compared to the rest. With an increase in acetone concentration, the average degree of association decreases for all systems, showing an overall decrease in hydrogen bond multimer structures. The hydrogen bond networks are visualized using graph theory.

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Data availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgments

The authors acknowledge the use of the Inter-University Center for Astronomy and Astrophysics (IUCAA) server to run the MD simulations. AU acknowledges the Central University of Tamil Nadu, India for providing university fellowship.

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Authors and Affiliations

  1. Department of Physics, School of Basic and Applied Sciences, Central University of Tamil Nadu, Thiruvarur, 610005, Tamil Nadu, India

    Abdulkareem U & V Madhurima

  2. International School of Engineering (upGrad-INSOFE), 2nd Floor, Jyothi Imperial, Vamsiram Builders, Gachibowli, Hyderabad, Telangana, - 500032, India

    Thejus R Kartha

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AU and TRK performed all the simulations, V M concieved the orginal idea.  All the authors were involved in the analysis of the results and contributed equally to the consolidation of results, writing, and editing of the manuscript.

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Correspondence to Abdulkareem U.

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U, A., Kartha, T.R. & Madhurima, V. Hydrogen-bonded networks in alcohol-acetone binary mixtures: molecular dynamics study. J Mol Model 28, 382 (2022). https://doi.org/10.1007/s00894-022-05369-4

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