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Mixing Effects on the Ternary Phase Diagram of Cocrystals and Gibbs Formation Energy Calculation

Pal, S (2021) Mixing Effects on the Ternary Phase Diagram of Cocrystals and Gibbs Formation Energy Calculation. In: Crystal Growth and Design, 21 (1). pp. 249-259.

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Official URL: https://doi.org/10.1021/acs.cgd.0c01077


The fundamental thermodynamic property of a cocrystal is its formation energy, often referred to as Gibbs free energy of formation, �Gf, which is essential to provide insights into its preparation and stability. Most experimental methods of determining �Gf of a cocrystal from its solubility and those of the pure components assume ideal intermolecular interactions among the components, i.e., where the strength and nature of interactions between different components are regarded identical with those in the pure components. However, in most real systems of interest, the interactions between the cocrystal components and their interactions with the solvent often deviate from ideality because of differences in polarity, hydrogen-bonding propensity, and dispersion forces, leading to nonideal mixing effects on their properties. In this article, a ternary phase diagram (TPD) is utilized to elucidate how nonideal mixing among the components affect the �Gf determination of cocrystals and a simple equation is proposed to determine the same. Additionally, the use of a TPD in determining �Gf values of a few cocrystals is described using this equation. The significance and limitations of the derived equation in determining �Gf are also discussed. © 2020 American Chemical Society.

Item Type: Journal Article
Publication: Crystal Growth and Design
Publisher: American Chemical Society
Additional Information: The copyright for this article belongs to American Chemical Society
Keywords: Free energy; Gibbs free energy; Hydrogen bonds; Phase diagrams, Dispersion force; Experimental methods; Formation energies; Gibbs free energy of formation; Intermolecular interactions; Non-ideal mixing; Pure components; Ternary phase diagrams, Mixing
Department/Centre: Division of Electrical Sciences > Electrical Engineering
Date Deposited: 04 Jan 2022 04:48
Last Modified: 04 Jan 2022 04:48
URI: http://eprints.iisc.ac.in/id/eprint/67690

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