Physics and Chemistry of Liquids最新文献

{"title":"Insight into the dissolution behaviour and rheological characterisation of lignin in 1-butyl-3-methylimidazole bisulphate-ethanol system","authors":"Huamei Yang, Ziqin Chen, Kai Luo, Yunfei Liu, Beilei Wang","doi":"10.1080/00319104.2023.2289016","DOIUrl":"https://doi.org/10.1080/00319104.2023.2289016","url":null,"abstract":"Lignin dissolution and the fluid behaviour of reaction systems play important roles in the conversion rate of lignin. This study investigated the solubility of enzymatic hydrolysis lignin (EHL) in ...","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2023-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138541823","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Abraham solvation parameter model: determination of experiment-based solute descriptor values for 3,5-dimethoxybenzoic acid based on measured solubility data","authors":"Nikita Shanmugam, Amy Zhou, Catherine Webber, Emily Yao, William E. Acree","doi":"10.1080/00319104.2023.2284699","DOIUrl":"https://doi.org/10.1080/00319104.2023.2284699","url":null,"abstract":"A spectroscopic method of chemical analysis is used to determine the mole fraction solubilities of 3,5-dimethoxybenzoic acid dissolved in propanenitrile, in eleven additional alkanol solvents (1-pe...","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2023-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138541822","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermo physical properties of 2-methyl-1-butanol with disubstituted ethanes at various temperatures and correlation with the jouyban–acree model","authors":"CH. RaviKiran, Vijaya Lakshmi Chaduvula, M. Gowrisankar, Shaik Babu, G. S. Sastry","doi":"10.1080/00319104.2023.2275314","DOIUrl":"https://doi.org/10.1080/00319104.2023.2275314","url":null,"abstract":"ABSTRACTThe excess molar volume, excess isentropic compressibility, and deviation in viscosity have been investigated from density, speed of sound and viscosity measurements of three binary mixtures of 2-methyl-1-butanol (B) with 1,2–disubstituted ethanes (1,2–dichloroethane(B1), ethylenediamine (B2) and monoethanolamine (B3) over entire composition range at various temperatures of 303.15 K −313.15 K. The excess / deviation has been fitted by a Redlich-Kister equation and the results are discussed in terms of attractive forces and chemical forces. The excess properties are found to be either negative or positive depending on the physical and chemical forces and the nature of the liquid mixtures. These systems studied exhibit very strong cross-association through hydrogen bonding. Prigogine-Flory-Patterson (PFP) theory is applied to identify the predominant molecular interaction. Jouyban-Acree model, results are discussed in terms of mean relative deviation (MRDs) and individual relative deviation (IRD) between calculated and experimental densities, speeds of sound, and viscosities as an accuracy criterion.KEYWORDS: 2-methyl-1-butanol12-disubstituted ethanesPFP theoryJouyban–Acree model Disclosure statementNo potential conflict of interest was reported by the authors.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135589153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solubility of codeine phosphate in <i>N</i> -methyl-2-pyrrolidone + 1-propanol mixtures at different temperatures","authors":"Homa Rezaei, Elaheh Rahimpour, Fleming Martinez, Hongkun Zhao, Abolghasem Jouyban","doi":"10.1080/00319104.2023.2275316","DOIUrl":"https://doi.org/10.1080/00319104.2023.2275316","url":null,"abstract":"ABSTRACTThe purpose of the current study is the investigation of the solubility data and thermodynamic properties of codeine phosphate in mixtures of N-methyl-2-pyrrolidone and 1-propanol under atmospheric pressure at 293.2–313.2 K. Positive correlations of the solubility with temperature and N-methyl-2-pyrrolidone ratio were observed. The measured data were correlated using some mathematical models, and their reliability was studied by computing the mean relative deviations of the back-calculated values. The density values of codeine phosphate saturated solutions were also measured and correlated using the Jouyban–Acree model. Furthermore, the apparent thermodynamic properties of the codeine phosphate solubilisation (e.g. standard enthalpy, entropy, and Gibbs free energy) are also computed based on Gibbs and van’t Hoff equations and reported.KEYWORDS: Codeine phosphatesolubilityN-methyl-2-pyrrolidone1-propanolbinary solvent mixturecosolvency models AcknowledgmentsThe research protocol was approved and supported by the Student Research Committee, Faculty of Pharmacy, Tabriz University of Medical Sciences, Tabriz, Iran, under grant number 67275.Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThe work was supported by the Student Research Committee, Tabriz University of Medical Sciences [67275].","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135818441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Musk ketone solubility in binary systems ethyl acetate with methanol, ethanol, and isopropanol: preferential solvation according to the inverse Kirkwood–Buff integrals method","authors":"Adel Noubigh, Manef Abderrabba","doi":"10.1080/00319104.2023.2275319","DOIUrl":"https://doi.org/10.1080/00319104.2023.2275319","url":null,"abstract":"ABSTRACTThree co-solvent mixtures {methanol (1) + ethyl acetate (2), ethanol (1) + ethyl acetate (2), and isopropanol (1) + ethyl acetate} were used to calculate the preferred solvation parameters (δx1,3) of musk ketone (MK) (2). In all co-solvent mixes, δx1,3 values vary non-linearly with the percentage of co-solvent (1). According to the study, δx1,3values are negative in mixes rich in alcohol but positive in those high in ethyl acetate. The mixtures {methanol (1) + ethyl acetate (2)} and {ethanol (1) + ethyl acetate (2)} show the most favoured solvation of MK by ethyl acetate at 298.15 K and 293.15 K, respectively. When {isopropanol (1) + ethyl acetate (2)} is combined; it is maximum at 298.15 K. Since the δx1,3 values are positive, MK preferentially solvates with ethyl acetate. The most significant values for x1 = 0.18–0.40 are obtained towards the non-polar regions of MK for the three co-solvent mixes.KEYWORDS: Musk ketoneco-solvent + ethyl acetate mixturesinverse Kirkwood–Buff integrals (IKBI)preferential salvation AcknowledgmentsThe authors extend their appreciation to the Deputyship of Scientific Research at Northern Border University, Arar, KSA for funding this research work through the project number “NBU-FFR-2023-0085.ˮDisclosure statementNo potential conflict of interest was reported by the authors.Supplementary materialSupplemental data for this article can be accessed online at https://doi.org/10.1080/00319104.2023.2275319Additional informationFundingThe work was supported by the Deputyship of Scientific Research at Northern Border University [NBU-FFR-2023-0085].","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135272726","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dielectric relaxation and hydrogen bonding interactions study of aqueous D-sorbitol using time domain reflectometry","authors":"Aniket D. Bokhare, Nitin. P. Garad, Milind P. Lokhande, Ashok C. Kumbharkhane","doi":"10.1080/00319104.2023.2263898","DOIUrl":"https://doi.org/10.1080/00319104.2023.2263898","url":null,"abstract":"","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136103979","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-Guest Binding: IV. The QM Treatment, GB Models and the Multi-Trajectory Extension","authors":"Xiaohui Wang, Mao Wang, Zhaoxi Sun","doi":"10.3390/liquids3040027","DOIUrl":"https://doi.org/10.3390/liquids3040027","url":null,"abstract":"Due to the similarity of host–guest complexes and protein–ligand and protein–protein assemblies, computational tools for protein–drug complexes are commonly applied in host–guest binding. One of the methods with the highest popularity is the end-point free energy technique, which estimates the binding affinity with gas-phase and solvation contributions extracted from simplified end-point sampling. Our series papers on a set of carboxylated-pillararene host–guest complexes have proven with solid numerical evidence that standard end-point techniques are practically useless in host–guest binding, but alterations, such as slightly increasing interior dielectric constant in post-processing calculation and shifting to the multi-trajectory realization in conformational sampling, could better the situation and pull the end-point method back to the pool of usable tools. Also, the force-field selection plays a critical role, as it determines the sampled region in the conformational space. In the current work, we continue the efforts to explore potentially promising end-point modifications in host–guest binding and further extend the sampling time to an unprecedent length. Specifically, we comprehensively benchmarked the shift from the original MM description to QM Hamiltonians in post-processing the popular single-trajectory sampling. Two critical settings in the multi-scale QM/GBSA regime are the selections of the QM Hamiltonian and the implicit-solvent model, and a scan of combinations of popular semi-empirical QM Hamiltonians and GB models is performed. The multi-scale QM/GBSA treatment is further combined with the three-trajectory sampling protocol, introducing a further advanced modification. The sampling lengths in the host–guest complex, solvated guest and solvated host ensembles are extended to 500 ns, 500 ns and 12,000 ns. As a result, the sampling quality in end-point calculations is unprecedently high, enabling us to draw conclusive pictures of investigated forms of modified end-point free energy methods. Numerical results suggest that the shift to the QM Hamiltonian does not better the situation in the popular single-trajectory regime, but noticeable improvements are observed in the three-trajectory sampling regime, especially for the DFTB/GBSA parameter combination (either DFTB2 or its third-order extension), the quality metrics of which reach an unprecedently high level and surpass existing predictions (including costly alchemical transformations) on this dataset, hinting on the applicability of the advanced three-trajectory QM/GBSA end-point modification for host–guest complexes.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135315992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of Ligand Binding on Polymer Diffusiophoresis","authors":"Onofrio Annunziata","doi":"10.3390/liquids3040026","DOIUrl":"https://doi.org/10.3390/liquids3040026","url":null,"abstract":"Diffusiophoresis is the migration of a macromolecule in response to a concentration gradient of a cosolute in liquids. Diffusiophoresis of polyethylene glycol (PEG) in water occurs from high to low concentration of trimethylamine-N-oxide (TMAO). This is consistent with the preferential hydration of PEG observed in the presence of TMAO. In other words, PEG migrates in the direction in which it lowers its chemical potential. On the other hand, although PEG is found to preferentially bind urea in water, PEG diffusiophoresis still occurs from high to low urea concentration. Thus, PEG migrates in the direction that increases its chemical potential in the urea case. Here, a ligand-binding model for polymer diffusiophoresis in the presence of a cosolute that preferentially binds to polymer is developed. It includes both actual polymer–ligand binding and the effect of the polymer on cosolute thermodynamic activity. This model shows that polymer–cosolute binding has a marginal effect on polymer diffusiophoresis and indicates that weak repulsive interactions, such as hard-core exclusion forces, are the main factor responsible for the observed PEG diffusiophoresis from high to low urea concentration. This work contributes to a better understanding of diffusiophoresis of macromolecules in response to gradients of nonelectrolytes.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135730183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Abraham general solvation parameter model: intramolecular hydrogen bond formation and its effect on the A- and B-descriptor values of select tetracycline derivatives","authors":"Emily Yao, William E. Acree","doi":"10.1080/00319104.2023.2263901","DOIUrl":"https://doi.org/10.1080/00319104.2023.2263901","url":null,"abstract":"ABSTRACTExperiment-based Abraham model solute descriptors are calculated from published solubility data for sancycline dissolved in methanol, ethanol, 1-propanol, 2-propanol, 1-butanol, 2-methyl-1-propanol, 1-octanol, cyclohexane, acetonitrile, ethyl acetate and 1,4-dioxane at 298.15 K. The calculated descriptor values suggest that sancycline engages in strong intramolecular hydrogen formation. The hydrogen-bond acidity and basicity solute descriptor values obtained from the experimental solubility data are considerably smaller than what would be expected based on the four hydroxyl, one amide, one dimethylamino and two carbonyl functional groups contained in the molecule. Our study further shows that existing group contribution and machine learning methods provide rather poor estimates of the experiment-based solute descriptors of sancycline.KEYWORDS: Tetracycline derivativesintramolecular hydrogen-bond formationAbraham model solute descriptorsmolar solubility ratios Disclosure statementNo potential conflict of interest was reported by the author(s).","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136185512","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dissolution and thermodynamic study of lamotrigine in propylene glycol + 1-propanol mixtures","authors":"Atefeh Sheikhi-Sovari, Elaheh Rahimpour, Hongkun Zhao, Abolghasem Jouyban","doi":"10.1080/00319104.2023.2264455","DOIUrl":"https://doi.org/10.1080/00319104.2023.2264455","url":null,"abstract":"ABSTRACTThe solubility of lamotrigine (LTG) was investigated in non-aqueous mixed solvents of propylene glycol (PG) and 1-propanol by a shake-flask technique in the temperatures of 293.2–313.2 K. The obtained experimental data were correlated by five cosolvency mathematical models include the van’t Hoff, the Jouyban–Acree, the Jouyban–Acree–van’t Hoff, the mixture response surface and the modified Wilson models, and reliability of the models was checked. Furthermore, the apparent standard Gibbs energy, enthalpy and entropy of dissolution of LTG in the studied mixtures were computed using van’t Hoff and Gibbs equations at mean harmonic temperature. The solubility of LTG increases with increasing the amount of PG, and maximum solubility was reached in PG mass fraction of 0.7 at 313.2 K. The experimental results were correlated by the above mentioned models, and mean relative deviations (%) for the computed data were reported to be less than 5.0.KEYWORDS: Solubilitylamotriginecosolvency modelsdissolution thermodynamicsshake-flask AcknowledgmentsThis work was supported by Research Affairs of Tabriz University of Medical Sciences (Tabriz, Iran) under grant number 67137.Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThe work was supported by the Tabriz University of Medical Sciences [67137].","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135483341","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}