A new method based on binary mixture concept for prediction of ionic liquids critical properties using molecular dynamics simulation

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Март 4, 2025

All substances exhibit complex behavior near their critical points, where even slight variations in temperature and pressure can lead to significant changes density, heat capacity, compressibility. This rapid variation results a loss of surface energy maximizes the compressibility capacity fluids at point. study employed molecular dynamics (MD) simulations based on binary mixture concept predict properties ionic liquids (ILs) that are difficult measure experimentally. Initially, validate this method, we investigated density pure water, ethanol, across different temperatures pressures, specifically phase transition, critical, supercritical points. Then, these were studied for [C4mim][BF4] IL its The water-ethanol compared with experimental data. simulation revealed points resembles three middle point represents mixture's predicted 1400 ± 10 K 11 0.5 bar, respectively.

Язык: Английский

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Application of theoretical and semi-empirical equations for modeling of Maprotiline hydrochloride (anti-depressant) drug solubility in SC-CO2

Measurement, Год журнала: 2025, Номер unknown, С. 117508 - 117508

Опубликована: Апрель 1, 2025

Язык: Английский

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Niclosamide piperazine solubility in supercritical CO2 green solvent: A comprehensive experimental and modeling investigation

Journal of CO2 Utilization, Год журнала: 2024, Номер 91, С. 102995 - 102995

Опубликована: Дек. 15, 2024

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Solubility modeling of Levofloxactin hemihydrate in supercritical CO2 green solvent using Soave-Redlich-Kwong EoS and density-based models

Journal of the Taiwan Institute of Chemical Engineers, Год журнала: 2025, Номер 173, С. 106156 - 106156

Опубликована: Май 1, 2025

Язык: Английский

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