Uncovering dissolution behavior and thermodynamic properties of metronidazole benzoate in twelve mono-solvents by experiments and molecular simulation

Yu, Fuhai; Wang, Fan; Zhang, Liang; Zhang, Menglong; Zhou, Lina; Xie, Chuang; Bao, Ying; Chen, Wei; Gong, Junbo

doi:10.1016/j.molliq.2023.123539

Cited by 5 publications

(3 citation statements)

References 42 publications

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“…The molecular interactions ,, between light hydrocarbon molecules and DES were analyzed by quantum chemical calculations with the ORCA 5.0 program first. The B97-3c method was employed for the geometric structure optimizations, and the wB97M-V/def2-TZVP level was used for interaction energy Δ E by eq . normalΔ E = E AB AB false( normalAB false) − E A A false( normalA false) − E B B false( normalB false) − false[ E A AB false( normalAB false) − E A B false( normalAB false) + E B AB false( normalAB false) − E B B false( normalAB false) false] where E X Y ( Z ) stands for the interaction energy for fragment X calculated at the optimized structure of fragment Y with the basis set of fragment Z .…”

Section: Molecular Interaction Energymentioning

confidence: 99%

“…The molecular interactions 31 , 39 , 40 between light hydrocarbon molecules and DES were analyzed by quantum chemical calculations with the ORCA 5.0 41 program first. The B97-3c method 42 was employed for the geometric structure optimizations, and the wB97M-V/def2-TZVP level was used for interaction energy Δ E by eq 7 .…”

Section: Molecular Interaction Energymentioning

confidence: 99%

Section: Molecular Interaction Energymentioning

confidence: 99%

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Solubility and Mass Transfer Performance of Ethane and n-Butane in Menthol and Decanoic Acid Deep Eutectic Solvent

Song

2024

ACS Omega

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The absorption performance and mechanism of the deep eutectic solvent (DES), composed of menthol and decanoic acid, were investigated. The solubility of volatile organic compounds (VOCs) in the DES was studied through saturation solution experiments, wherein the solubility of ethane and n-butane increases with a decrease in temperature and increasing pressure. Henry's law constants of ethane and n-butane in the DES at 288.2 K were 2.089 and 0.136 MPa, respectively, demonstrating the high solubility for light hydrocarbons that surpasses or equals that of ionic liquids. The mass transfer and regeneration performance of the DES were investigated by using dynamic bubbling experiments. Results demonstrated that the removal rate of both ethane and n-butane increased as the gas flow rate decreased and the VOC concentration in the model gas increased. Specifically, the removal rate of ethane reached 99.50% at a temperature of 293.2 K, a VOC concentration VOC of 10,000 μmol/mol, and a gas flow rate of 30 mL/min, while the removal rate of n-butane was higher than that of ethane under the same conditions, achieving a removal rate exceeding 99.99%. Furthermore, no significant decrease in the removal rate for n-butane was observed during the four regeneration processes. Interaction energies between the VOC molecule and DES were calculated using the quantum chemistry method. It was found that the interactions between the VOC molecule and DES are primarily attributed to dispersion attractive effects which belong to weak interactions; therefore, the absorption of light hydrocarbon by the DES belongs to a physical process. The DES has been proven to be effective for the recovery of light hydrocarbons, providing a promising approach to address the key challenge in comprehensive treatment of VOCs in the petrochemical industry.

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