Experimental Determination and Computational Prediction of Dehydroabietic Acid Solubility in (−)-α-Pinene + (−)-β-Caryophyllene + P-Cymene System

Qin, Yanmin; Chen, Xiaopeng; Wang, Linlin; Wei, Xiaojie; Nong, Weijian; Wei, Xuejuan; Liang, Jiezhen

doi:10.3390/molecules27041220

Cited by 4 publications

(4 citation statements)

References 36 publications

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“…In this work, the cutting region considered for hydrogen bond accepting is σ_HB < −0.0084 e/Å 2 , and for hydrogen bond donning is σ_HB > +0.0084 e/Å 2 . The sigma profiles of the molecules found within this region are non-polar in nature [37][38][39].…”

Section: Analysis Of Sigma Profilementioning

confidence: 91%

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Molecular Dynamics Simulations of the Interactions between a Hydrolyzed Polyacrylamide with the Face and Edge Surfaces of Molybdenite

2022

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Process water used in mineral processing operations corresponds to water recovered from the thickeners and tailings dams, containing residual reagents such as hydrolyzed polyacrylamides (HPAMs). These polymers depress the flotation of different minerals, and their effect on molybdenite has been experimentally demonstrated. The objective of this work was to study the interactions between a segment of a HPAM with the face and edge of molybdenite. The sigma profile, the radial distribution functions of the HPAM, and the orientation and atomic density profiles of water molecules on the face and edge surfaces of molybdenite were calculated. The results obtained from molecular dynamics simulations showed that the interactions between the HPAM and molybdenite are mainly explained by the interactions of the amide group with the faces and edges of the mineral. Molecular dynamics simulations also showed that the HPAM molecule rearranges in such a way that the amide group moves towards the molybdenite face or edge, and the carboxylate group moves away from the mineral surface. The results obtained in the simulations showed that the interactions of the HPAM with the molybdenite edge are slightly stronger than the interaction of this molecule with the mineral face. Simulations demonstrated that the presence of the sodium and hydroxide ions reduces the concentration of HPAM around the face and edge surfaces, which is expected to affect HPAM adsorption on molybdenite. The conclusions obtained through molecular dynamics simulations are in line with the results obtained in previous studies carried out at a macroscopic scale, which reported that HPAMs adsorb onto molybdenite particles and reduce their hydrophobicity.

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Section: Analysis Of Sigma Profilementioning

confidence: 91%

“…Polymers 2022, 14, x FOR PEER REVIEW 5 of 14 bond donning is σ_HB > +0.0084 e/Å 2 . The sigma profiles of the molecules found within this region are non-polar in nature [37][38][39].…”

Section: Analysis Of Sigma Profilementioning

confidence: 91%

Molecular Dynamics Simulations of the Interactions between a Hydrolyzed Polyacrylamide with the Face and Edge Surfaces of Molybdenite

2022

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“…The λh model was first proposed by Buchowaski and is a common model for fitting experimental data using the λ and h parameters [ 27 , 28 , 29 , 30 ]:

where T is the thermodynamic temperature, K; and T m is the melting point of TNBP, K; λ and h are the two parameters of the model.…”

Section: Theoretical Foundationsmentioning

confidence: 99%

Solubility Determination and Comprehensive Analysis of the New Heat-Resistant Energetic Material TNBP

Wang¹,

Wang²,

Kong³

et al. 2023

Molecules

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To improve the crystal quality of 4,8-bis(2,4,6-trinitrophenyl)difurazolo [3,4-b:3′,4′-e] pyrazine (TNBP), the solubility of TNBP in organic solvents (six pure and four mixed solvents) was determined by the laser monitoring technique from 293.15 to 353.15 K. The results showed that the solubility was positively correlated with the increase in the experimental temperature and the main solvent content, except for the co-solvent phenomenon in the DMSO + ethyl acetate solvent mixture. To explain the dissolution behavior of TNBP, the KAT-SER model was analyzed for pure solvent systems, and it was found that hydrogen bonding alkalinity and self-cohesiveness were the main influencing factors. The free energy of solvation and radial distribution function of TNBP in mixed solvents were also obtained by molecular dynamics simulation, and the effect of solute–solvent and solvent–solvent interactions on the solubility trend was analyzed. The experimental data were correlated using three empirical equations (van’t Hoff equation, modified Apelblat equation, and λh equation), and the deviation analysis showed the good applicability of the modified Apelblat model. Furthermore, the dissolution of TNBP was heat-absorbing and not spontaneous, according to the thermodynamic characteristics estimated by the van’t Hoff equation.

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“…Hence, the first principle approaches seem to be attractive, even if prediction accuracies are only semi-quantitative or qualitative [ 55 , 65 , 66 ] Among many of them the COSMO-RS methodology [ 67 ], is a very powerful tool applied for predicting various physicochemical properties using exclusively information of the chemical formula. In addition to many molecular affinity-related properties such as activity coefficients [ 68 , 69 ], equilibrium constants [ 70 , 71 , 72 ], cocrystals and solvates screening [ 10 , 11 , 67 , 73 , 74 , 75 , 76 , 77 ], phase diagrams [ 78 , 79 , 80 , 81 , 82 , 83 , 84 , 85 , 86 , 87 ], solubility in neat and multicomponent solvents [ 18 , 33 , 40 , 45 , 55 , 61 , 74 , 88 , 89 , 90 , 91 , 92 , 93 , 94 , 95 ], solubility parameters estimation [ 96 , 97 , 98 , 99 ] and partition coefficients [ 92 , 100 ,…”

Section: Introductionmentioning

confidence: 99%

New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide

et al. 2022

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New protocol for screening efficient and environmentally friendly solvents was proposed and experimentally verified. The guidance for solvent selection comes from computed solubility via COSMO-RS approach. Furthermore, solute-solvent affinities computed using advanced quantum chemistry level were used as a rationale for observed solvents ranking. The screening protocol pointed out that 4-formylomorpholine (4FM) is an attractive solubilizer compared to commonly used aprotic solvents such as DMSO and DMF. This was tested experimentally by measuring the solubility of the title compounds in aqueous binary mixtures in the temperature range between 298.15 K and 313.15 K. Additional measurements were also performed for aqueous binary mixtures of DMSO and DMF. It has been found that the solubility of studied aromatic amides is very high and quite similar in all three aprotic solvents. For most aqueous binary mixtures, a significant decrease in solubility with a decrease in the organic fraction is observed, indicating that all systems can be regarded as efficient solvent-anti-solvent pairs. In the case of salicylamide dissolved in aqueous-4FM binary mixtures, a strong synergistic effect has been found leading to the highest solubility for 0.6 mole fraction of 4-FM.

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Experimental Determination and Computational Prediction of Dehydroabietic Acid Solubility in (−)-α-Pinene + (−)-β-Caryophyllene + P-Cymene System

Cited by 4 publications

References 36 publications

Molecular Dynamics Simulations of the Interactions between a Hydrolyzed Polyacrylamide with the Face and Edge Surfaces of Molybdenite

Molecular Dynamics Simulations of the Interactions between a Hydrolyzed Polyacrylamide with the Face and Edge Surfaces of Molybdenite

Solubility Determination and Comprehensive Analysis of the New Heat-Resistant Energetic Material TNBP

New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide

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