Calculation of solubility of three anthraquinone dyes in supercritical carbon dioxide: equations of state and density functional theory approaches

Solubility of three Anthraquinone dyes in supercritical fluid has been calculated. For this purpose, the Peng- Robinson equations of state, the Modified Peng-Robinson equation of state by Gasem et al. and Dashtizadeh et al. equation of state have been applied. Error values of each equation of state in different conditions of temperature, mixing rule and estimating methods have been reported. The quantum mechanics density functional theory method along with 6-31G basis set was used and interaction energy between each of structures and supercritical carbon dioxide were calculated. Obtained interpretations from quantum calculations are consistent with the results from equations of state.

Keyword: Anthraquinone dye, density functional theory, solubility, group contribution method

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