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Quantum Chemistry-Based Approach for Density Prediction of non-ionic Hydrophobic Eutectic Solvents

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Abstract

Non-ionic hydrophobic eutectic solvents have emerged as a new class of eutectic solvents. They are prepared by mixing two non-ionic components. They have gained significant interest compared to their counterpart ionic hydrophobic eutectic solvents and hydrophobic ionic liquids due to the availability of a wide array of non-ionic substances that can be used to prepare these solvents. Understanding the distinct physical characteristics of these solvents is crucial to their practical application within process industries and associated fields. The present work reports the development of a density model for these solvents based on the conductor-like screening model (COSMO), a dielectric continuum solvation model. For this purpose, a comprehensive literature search was carried out, and 485 density points of 37 different hydrophobic non-ionic eutectic solvents were collected. COSMO volume, one of the outputs of the COSMO calculations, was correlated with the experimental molar volume for the model development. Two different models were developed, one at 298.15 K and another a general model that can predict the density over a wide temperature range at atmospheric pressure. The developed model only requires the molar ratio and COSMO volumes of the components forming the eutectic solvents to predict the density. The proposed general model performed better than most other models and was comparable with the best one reported in the literature, with an average relative deviation percent (ARD%) of 1.34%.

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Author(s) acknowledge the Department of Computer Science and Engineering, BIT-MESRA, for providing a High Performance Computing facility to carry out the Research.

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  1. Department of Chemical Engineering, Birla Institute of Technology Mesra, Ranchi, Jharkhand, 835215, India

    Gaurav Kumar & Anand Bharti

  2. Department of Chemical Engineering, Indian Institute of Technology Ropar, Rupnagar, Punjab, India

    Kishant Kumar

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Conceptualization: G. Kumar, K. Kumar, A. Bharti; Methodology: G. Kumar, K. Kumar, A. Bharti; Formal analysis and investigation: G. Kumar, K. Kumar, A. Bharti; Writing-original draft preparation: G. Kumar; Writing-review and editing: A. Bharti, K. Kumar; Supervision: A. Bharti.

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Kumar, G., Kumar, K. & Bharti, A. Quantum Chemistry-Based Approach for Density Prediction of non-ionic Hydrophobic Eutectic Solvents. J Solution Chem (2024). https://doi.org/10.1007/s10953-024-01372-w

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