Pub Date : 2023-06-17DOI: 10.1080/00319104.2023.2225206
Nikita Shanmugam, Amy Zhou, Ramya Motati, Emily Yao, Trisha Kandi, Laine Longacre, Darla Benavides, Saikiran Motati, W. Acree
ABSTRACT Mole fraction solubilities are reported for acenaphthene, o-acetoacetanisidide, anthracene, benzil, benzoic acid, benzoin, 4-tert-butylbenzoic acid, 1-chloroanthraquinone, 4-chlorobenzoic acid, 2-chloro-5-nitrobenzoic acid, 4-chloro-3-nitrobenzoic acid, 3,4-dichlorobenzoic acid, 3,4-dimethoxybenzoic acid, 3,5-dinitrobenzoic acid, diphenyl sulphone, 2-ethylanthraquinone, 2-naphthoxyacetic acid, 2-hydroxybenzoic acid, N-hydroxyphthalimide, 2-methoxybenzoic acid, 4-methoxybenzoic acid, 3-methylbenzoic acid, 2-methyl-3-nitrobenzoic acid, 3-methyl-4-nitrobenzoic acid, 4-methyl-3-nitrobenzoic acid, 3-nitrobenzoic acid, 4-nitrobenzoic acid, salicylamide, 3,4,5-trimethoxybenzoic acid, trans-stilbene, thioxanthen-9-one and xanthene dissolved in dimethyl adipate at 298.15 K. Results of these measurements, combined with published literature data for adipic acid, glutaric acid and succinic acid, are used to derive predictive Abraham model correlations. The derived correlations back-calculate the observed solubility data to within ±0.12 log units.
{"title":"Development of Abraham model correlations for dimethyl adipate from measured solubility data of nonelectrolyte organic compounds","authors":"Nikita Shanmugam, Amy Zhou, Ramya Motati, Emily Yao, Trisha Kandi, Laine Longacre, Darla Benavides, Saikiran Motati, W. Acree","doi":"10.1080/00319104.2023.2225206","DOIUrl":"https://doi.org/10.1080/00319104.2023.2225206","url":null,"abstract":"ABSTRACT Mole fraction solubilities are reported for acenaphthene, o-acetoacetanisidide, anthracene, benzil, benzoic acid, benzoin, 4-tert-butylbenzoic acid, 1-chloroanthraquinone, 4-chlorobenzoic acid, 2-chloro-5-nitrobenzoic acid, 4-chloro-3-nitrobenzoic acid, 3,4-dichlorobenzoic acid, 3,4-dimethoxybenzoic acid, 3,5-dinitrobenzoic acid, diphenyl sulphone, 2-ethylanthraquinone, 2-naphthoxyacetic acid, 2-hydroxybenzoic acid, N-hydroxyphthalimide, 2-methoxybenzoic acid, 4-methoxybenzoic acid, 3-methylbenzoic acid, 2-methyl-3-nitrobenzoic acid, 3-methyl-4-nitrobenzoic acid, 4-methyl-3-nitrobenzoic acid, 3-nitrobenzoic acid, 4-nitrobenzoic acid, salicylamide, 3,4,5-trimethoxybenzoic acid, trans-stilbene, thioxanthen-9-one and xanthene dissolved in dimethyl adipate at 298.15 K. Results of these measurements, combined with published literature data for adipic acid, glutaric acid and succinic acid, are used to derive predictive Abraham model correlations. The derived correlations back-calculate the observed solubility data to within ±0.12 log units.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"17 1","pages":"328 - 339"},"PeriodicalIF":1.2,"publicationDate":"2023-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73854058","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}
The current state of the study of different liquid crystalline (LC) systems doped with carbon nanotubes (CNTs) is discussed. An attempt is endeavored to outline the state-of-the-art technology that has emerged after two past decades. Systematization and analysis are presented for the integration of single- and multi-walled carbon nanotubes in thermotropic (nematic, smectic, cholesteric, ferroelectric, etc.) and lyotropic LCs. Special attention is paid to the effects of alignment and supramolecular organization resulting from orientational coupling between CNTs and the LC matrix. The effects of the specific inter-molecular and inter-particle interactions and intriguing microstructural, electromagnetic, percolation, optical, and electro-optical properties are also discussed.
{"title":"Effects of Dispersed Carbon Nanotubes and Emerging Supramolecular Structures on Phase Transitions in Liquid Crystals: Physico-Chemical Aspects","authors":"L. Lisetski, L. Bulavin, N. Lebovka","doi":"10.3390/liquids3020017","DOIUrl":"https://doi.org/10.3390/liquids3020017","url":null,"abstract":"The current state of the study of different liquid crystalline (LC) systems doped with carbon nanotubes (CNTs) is discussed. An attempt is endeavored to outline the state-of-the-art technology that has emerged after two past decades. Systematization and analysis are presented for the integration of single- and multi-walled carbon nanotubes in thermotropic (nematic, smectic, cholesteric, ferroelectric, etc.) and lyotropic LCs. Special attention is paid to the effects of alignment and supramolecular organization resulting from orientational coupling between CNTs and the LC matrix. The effects of the specific inter-molecular and inter-particle interactions and intriguing microstructural, electromagnetic, percolation, optical, and electro-optical properties are also discussed.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"51 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79215762","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}
Pub Date : 2023-05-24DOI: 10.1080/00319104.2023.2208255
M. Ariaeinia, E. Rahimpour, S. Mirzaeei, Anahita Fathi Azarbayjani, A. Jouyban
ABSTRACT Cosolvency is a widely used method employed to enhance drug solubility. There are limited data on the solubility of atorvastatin calcium (ATC). The aim of this work is to determine ATC solubility in glycerol + water and 2-propanol + water mixtures at several temperatures (293.15, 298.15, 303.15, 308.15 and 313.15 K). The apparent thermodynamic properties of the ATC dissolution process including Gibbs free energy (ΔG°sol), enthalpy (ΔH°sol) and entropy (ΔS°sol) were calculated. The ATC solubility in various concentrations of the anionic, cationic and non-ionic surfactant was explored. The drug is most efficiently dissolved in sodium lauryl sulphate (SLS). Tween 20 did not cause any increment in drug solubility. Benzalkonium chloride may form an insoluble salt with ATC anion resulting in a decrease in drug solubility. Cosolvency data were correlated by Jouyban–Acree and Jouyban–Acree–van’t Hoff equation.
共溶性是一种广泛使用的提高药物溶解度的方法。关于阿托伐他汀钙(ATC)溶解度的数据有限。本研究的目的是测定ATC在不同温度(293.15,298.15,303.15,308.15和313.15 K)下在甘油+水和2-丙醇+水混合物中的溶解度，计算ATC溶解过程的表观热力学性质，包括吉布斯自由能(ΔG°sol)、焓(ΔH°sol)和熵(ΔS°sol)。考察了ATC在不同浓度阴离子、阳离子和非离子表面活性剂中的溶解度。该药物最有效地溶解在十二烷基硫酸钠(SLS)中。t20未引起药物溶解度的增加。苯扎氯铵可能与ATC阴离子形成不溶性盐，导致药物溶解度降低。共溶性数据通过Jouyban-Acree和Jouyban-Acree - van 't Hoff方程进行相关性分析。
{"title":"Thermodynamic analysis of atorvastatin calcium in solvent mixtures at several temperatures","authors":"M. Ariaeinia, E. Rahimpour, S. Mirzaeei, Anahita Fathi Azarbayjani, A. Jouyban","doi":"10.1080/00319104.2023.2208255","DOIUrl":"https://doi.org/10.1080/00319104.2023.2208255","url":null,"abstract":"ABSTRACT Cosolvency is a widely used method employed to enhance drug solubility. There are limited data on the solubility of atorvastatin calcium (ATC). The aim of this work is to determine ATC solubility in glycerol + water and 2-propanol + water mixtures at several temperatures (293.15, 298.15, 303.15, 308.15 and 313.15 K). The apparent thermodynamic properties of the ATC dissolution process including Gibbs free energy (ΔG°sol), enthalpy (ΔH°sol) and entropy (ΔS°sol) were calculated. The ATC solubility in various concentrations of the anionic, cationic and non-ionic surfactant was explored. The drug is most efficiently dissolved in sodium lauryl sulphate (SLS). Tween 20 did not cause any increment in drug solubility. Benzalkonium chloride may form an insoluble salt with ATC anion resulting in a decrease in drug solubility. Cosolvency data were correlated by Jouyban–Acree and Jouyban–Acree–van’t Hoff equation.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"35 1","pages":"275 - 284"},"PeriodicalIF":1.2,"publicationDate":"2023-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86598614","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}
Pub Date : 2023-05-22DOI: 10.1080/00319104.2023.2210252
Hadi Foroughi, E. Rahimpour, M. Kouhkan, Anahita Fathi Azarbayjani, A. Jouyban
ABSTRACT Atorvastatin calcium (ATC) is a class II BCS blockbuster synthetic cholesterol-lowering drug. The aim of this work is to examine the solubility of ATC in ethanol and water mixtures at room temperature and to study the effect of various concentrations of Tween 80 and benzalkonium chloride (BAC) on drug solubility in aqueous mixtures of ethanol. ATC shows maximum solubility in ethanol + water mixtures at a ratio of w1 = 0.7 ethanol. The addition of a surfactant changed the drug solubility profile relative to the surfactant type and its concentration. XRD and DSC results indicate that a high concentration of BAC may induce the formation of ATC solvate which influenced the melting point and solubility of the drug. Surfactant type and concentration influence the morphology, nucleation, and growth of drug crystals. A high concentration of BAC accelerates crystal habits and its relative growth rate while Tween 80 slows its growth rate.
{"title":"Solubility enhancement of atorvastatin calcium and ethanol-mediated transition with some surfactants","authors":"Hadi Foroughi, E. Rahimpour, M. Kouhkan, Anahita Fathi Azarbayjani, A. Jouyban","doi":"10.1080/00319104.2023.2210252","DOIUrl":"https://doi.org/10.1080/00319104.2023.2210252","url":null,"abstract":"ABSTRACT Atorvastatin calcium (ATC) is a class II BCS blockbuster synthetic cholesterol-lowering drug. The aim of this work is to examine the solubility of ATC in ethanol and water mixtures at room temperature and to study the effect of various concentrations of Tween 80 and benzalkonium chloride (BAC) on drug solubility in aqueous mixtures of ethanol. ATC shows maximum solubility in ethanol + water mixtures at a ratio of w1 = 0.7 ethanol. The addition of a surfactant changed the drug solubility profile relative to the surfactant type and its concentration. XRD and DSC results indicate that a high concentration of BAC may induce the formation of ATC solvate which influenced the melting point and solubility of the drug. Surfactant type and concentration influence the morphology, nucleation, and growth of drug crystals. A high concentration of BAC accelerates crystal habits and its relative growth rate while Tween 80 slows its growth rate.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"1 1","pages":"285 - 290"},"PeriodicalIF":1.2,"publicationDate":"2023-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83368889","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}
Venkata Sai Priyatham Varma Alluri, William (Hoang Chi Hieu) Nguyen, A. Henni
This work focuses on determining the dissociation constants (pKa) of eight amines, namely, 3-(Diethylamino) propylamine, 1,3-Diaminopentane, 3-Butoxypropylamine, 2-(Methylamino) ethanol, Bis(2-methoxyethyl) amine, α-Methylbenzylamine, 2-Aminoheptane, and 3-Amino-1-phenylbutane, within temperatures ranging from 293.15 K to 323.15 K. The thermodynamic properties of the protonated reactions were regressed from the pKa work. In addition, the protonated order of both 3-(Diethylamino) propylamine and 1,3-Diaminopentane were determined using computational chemistry methods owing to their unsymmetrical structures. In addition to the experimental methods, the dissociation constants at the standard temperature (298.15 K) were also estimated using group functional models (paper–pencil) and computational methods. The computational methods include COSMO-RS and computational chemistry calculations. An artificial neural network (ANN) method was employed to model the data by collecting and combining the experimental properties to estimate the missing pKa values. Although the ANN models can provide acceptable results, they depend on the availability of the data. Instead of using the experimental properties, they were generated using software such as Aspen Plus or CosmothermX. The simulated ANN model can also provide very good fits to the experimental constant values.
{"title":"Determination of the Dissociation Constants (pKa) of Eight Amines of Importance in Carbon Capture: Computational Chemistry Calculations, and Artificial Neural Network Models","authors":"Venkata Sai Priyatham Varma Alluri, William (Hoang Chi Hieu) Nguyen, A. Henni","doi":"10.3390/liquids3020016","DOIUrl":"https://doi.org/10.3390/liquids3020016","url":null,"abstract":"This work focuses on determining the dissociation constants (pKa) of eight amines, namely, 3-(Diethylamino) propylamine, 1,3-Diaminopentane, 3-Butoxypropylamine, 2-(Methylamino) ethanol, Bis(2-methoxyethyl) amine, α-Methylbenzylamine, 2-Aminoheptane, and 3-Amino-1-phenylbutane, within temperatures ranging from 293.15 K to 323.15 K. The thermodynamic properties of the protonated reactions were regressed from the pKa work. In addition, the protonated order of both 3-(Diethylamino) propylamine and 1,3-Diaminopentane were determined using computational chemistry methods owing to their unsymmetrical structures. In addition to the experimental methods, the dissociation constants at the standard temperature (298.15 K) were also estimated using group functional models (paper–pencil) and computational methods. The computational methods include COSMO-RS and computational chemistry calculations. An artificial neural network (ANN) method was employed to model the data by collecting and combining the experimental properties to estimate the missing pKa values. Although the ANN models can provide acceptable results, they depend on the availability of the data. Instead of using the experimental properties, they were generated using software such as Aspen Plus or CosmothermX. The simulated ANN model can also provide very good fits to the experimental constant values.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"16 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82488920","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}
Pub Date : 2023-05-14DOI: 10.1080/00319104.2023.2212395
C. Rajani, R. Raju, M. Gowrisankar
ABSTRACT The densities (ρ), viscosities (η), and speeds of sound (u) were reported for binary mixtures of 2-ethyl-1-hexanol with aliphatic primary alcohols (propan-1-ol, 2-propen-1-ol, 2-propyn-1-ol) over the entire composition range from 303.15 K to 313.15 K and at atmospheric pressure 0.1 MPa. The excess parameters (VE,κs E), deviation in viscosity, excess partial molar volumes, ( and ) excess partial molar isentropic compressibility’s ( and ) of the components at infinite dilution were calculated from the densities, speeds of sound, and viscosities at experimental temperatures. The variation of these properties with composition of the mixtures suggests hydrogen bond and charge-transfer complex formation between 2-ethyl-1-hexanol and self-associated primary alcohols. The VE results have been analysed in the light of Prigogine-Flory-Patterson theory. An analysis of each of the three contributions, namely, interactional, free volume and P* to VE shows that interactional contribution was positive for all binary systems. The free volume effect and P* contribution were negative for all the mixtures. Furthermore, the FTIR spectra have been recorded at 298.15 K and found to be useful for understanding the presence of hydrogen bonding between dissimilar molecules in the liquid mixtures. A good agreement was obtained between excess quantities and spectroscopic data.
本文报道了2-乙基-1-己醇与脂肪族伯醇(丙烯-1-醇、2-丙烯-1-醇、2-丙烯-1-醇)二元混合物在303.15 K ~ 313.15 K和0.1 MPa大气压下的密度(ρ)、粘度(η)和声速(u)。根据实验温度下的密度、声速和粘度，计算了无限稀释条件下组分的超额参数(VE，κs E)、粘度偏差、超额偏摩尔体积(和)超额偏摩尔等熵压缩率(和)。这些性质随混合物组成的变化表明，2-乙基-1-己醇和自伴生伯醇之间形成了氢键和电荷转移络合物。根据Prigogine-Flory-Patterson理论对VE结果进行了分析。对相互作用、自由体积和P* to VE这三个贡献的分析表明，相互作用对所有二元系统的贡献都是正的。所有混合物的自由体积效应和P*贡献均为负。此外，在298.15 K下记录了FTIR光谱，发现它有助于理解液体混合物中不同分子之间氢键的存在。过量量与光谱数据吻合较好。
{"title":"Study of molecular interactions in binary mixtures of 2-ethyl-1-hexanol with primary alcohols (propan-1-ol, 2- propen-1-ol and 2- propyn-1-ol) at various temperatures","authors":"C. Rajani, R. Raju, M. Gowrisankar","doi":"10.1080/00319104.2023.2212395","DOIUrl":"https://doi.org/10.1080/00319104.2023.2212395","url":null,"abstract":"ABSTRACT The densities (ρ), viscosities (η), and speeds of sound (u) were reported for binary mixtures of 2-ethyl-1-hexanol with aliphatic primary alcohols (propan-1-ol, 2-propen-1-ol, 2-propyn-1-ol) over the entire composition range from 303.15 K to 313.15 K and at atmospheric pressure 0.1 MPa. The excess parameters (VE,κs E), deviation in viscosity, excess partial molar volumes, ( and ) excess partial molar isentropic compressibility’s ( and ) of the components at infinite dilution were calculated from the densities, speeds of sound, and viscosities at experimental temperatures. The variation of these properties with composition of the mixtures suggests hydrogen bond and charge-transfer complex formation between 2-ethyl-1-hexanol and self-associated primary alcohols. The VE results have been analysed in the light of Prigogine-Flory-Patterson theory. An analysis of each of the three contributions, namely, interactional, free volume and P* to VE shows that interactional contribution was positive for all binary systems. The free volume effect and P* contribution were negative for all the mixtures. Furthermore, the FTIR spectra have been recorded at 298.15 K and found to be useful for understanding the presence of hydrogen bonding between dissimilar molecules in the liquid mixtures. A good agreement was obtained between excess quantities and spectroscopic data.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"10 1","pages":"291 - 311"},"PeriodicalIF":1.2,"publicationDate":"2023-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82355378","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}
Pub Date : 2023-05-04DOI: 10.1080/00319104.2023.2218525
Ramya Motati, Trisha Kandi, W. E. Acree
ABSTRACT Published numerical values of the curve-fit equation coefficients of the van’t Hoff model do not describe the observed mole fraction solubility data. Differences between the observed and back-calculated mole fraction solubilities differed by as much as one order of magnitude. Reanalysis of the published solubility data yielded completely different sets of equation coefficients.
{"title":"Comments on “Solubility measurement, thermodynamic modeling and solubility parameters of clarithromycin (Form ӀӀ) in aqueous ethanolic solution”","authors":"Ramya Motati, Trisha Kandi, W. E. Acree","doi":"10.1080/00319104.2023.2218525","DOIUrl":"https://doi.org/10.1080/00319104.2023.2218525","url":null,"abstract":"ABSTRACT Published numerical values of the curve-fit equation coefficients of the van’t Hoff model do not describe the observed mole fraction solubility data. Differences between the observed and back-calculated mole fraction solubilities differed by as much as one order of magnitude. Reanalysis of the published solubility data yielded completely different sets of equation coefficients.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"46 1","pages":"226 - 228"},"PeriodicalIF":1.2,"publicationDate":"2023-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82030349","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}
Pub Date : 2023-05-01DOI: 10.1080/00319104.2023.2207713
Darla Benavides, Laine Longacre, Advika Varadharajan, W. Acree
ABSTRACT Mole fraction solubilities are reported for 2-naphthoxyacetic acid dissolved in three alkanol (3-methyl-1-butanol, 2-pentanol, 1-octanol), two alkyl alkanoate (tert-butyl acetate, methyl butyrate), three alkanone (butanone, 2-pentanone, cyclopentanone) and six alkoxyalcohol (2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, 2-isopropoxyethanol, 2-butoxyethanol, 3-methoxy-1-butanol) mono-solvents at 298.15 K. Results from our experimental measurements, combined with the published solubility data, are used to calculate the solute descriptors of the carboxylic acid solute. The calculated descriptor values reported in the current study back-calculate the observed solubility data to within an approximate standard error of 0.05 log units.
{"title":"Calculation of Abraham model solute descriptors for 2-naphthoxyacetic acid","authors":"Darla Benavides, Laine Longacre, Advika Varadharajan, W. Acree","doi":"10.1080/00319104.2023.2207713","DOIUrl":"https://doi.org/10.1080/00319104.2023.2207713","url":null,"abstract":"ABSTRACT Mole fraction solubilities are reported for 2-naphthoxyacetic acid dissolved in three alkanol (3-methyl-1-butanol, 2-pentanol, 1-octanol), two alkyl alkanoate (tert-butyl acetate, methyl butyrate), three alkanone (butanone, 2-pentanone, cyclopentanone) and six alkoxyalcohol (2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, 2-isopropoxyethanol, 2-butoxyethanol, 3-methoxy-1-butanol) mono-solvents at 298.15 K. Results from our experimental measurements, combined with the published solubility data, are used to calculate the solute descriptors of the carboxylic acid solute. The calculated descriptor values reported in the current study back-calculate the observed solubility data to within an approximate standard error of 0.05 log units.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"5 1","pages":"264 - 274"},"PeriodicalIF":1.2,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84160263","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}
Pub Date : 2023-05-01DOI: 10.1080/00319104.2023.2207712
A. Agazhanov, R. Abdullaev, S. Stankus, A. Khairulin
ABSTRACT Thermal conductivity of liquid alloys of the caesium-lead system with a Pb content of 40, 50, 60, and 66.7 at. % is measured by the laser flash method in the temperature range from the liquidus line to 1173 K with an error of 4–6%. It is found that the thermal conductivity of the investigated alloys, obtained by mixing liquid metals Cs and Pb, drops by an order of magnitude to values: 0.5–4.0 W/(m K), characteristic of molten salts. It is shown that the thermal conductivity concentration dependence of the Cs-Pb system liquid alloys has a broad minimum near the equiatomic composition. An analysis of the obtained experimental data indicates the formation of a chemical short-range order in the liquid Cs-Pb system in the vicinity of the equiatomic composition, which indirectly confirms the existing ideas about the presence of Zintl complexes Cs4Pb4 in these melts.
{"title":"Thermal conductivity of the Cs-Pb system liquid alloys","authors":"A. Agazhanov, R. Abdullaev, S. Stankus, A. Khairulin","doi":"10.1080/00319104.2023.2207712","DOIUrl":"https://doi.org/10.1080/00319104.2023.2207712","url":null,"abstract":"ABSTRACT Thermal conductivity of liquid alloys of the caesium-lead system with a Pb content of 40, 50, 60, and 66.7 at. % is measured by the laser flash method in the temperature range from the liquidus line to 1173 K with an error of 4–6%. It is found that the thermal conductivity of the investigated alloys, obtained by mixing liquid metals Cs and Pb, drops by an order of magnitude to values: 0.5–4.0 W/(m K), characteristic of molten salts. It is shown that the thermal conductivity concentration dependence of the Cs-Pb system liquid alloys has a broad minimum near the equiatomic composition. An analysis of the obtained experimental data indicates the formation of a chemical short-range order in the liquid Cs-Pb system in the vicinity of the equiatomic composition, which indirectly confirms the existing ideas about the presence of Zintl complexes Cs4Pb4 in these melts.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"31 1","pages":"253 - 263"},"PeriodicalIF":1.2,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74662384","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}
The dynamics of pure ionic liquids and solutions with acetonitrile have been investigated through quasielastic neutron scattering (QENS). The translational diffusive motion of the 1-butyl-3-methyl-imidazolium cation was revealed as a function of concentration and temperature. The diffusion coefficients obtained are in reasonably good agreement with molecular dynamics (MD) computer simulations based on a classical potential. The diffusive mobility of the cation dramatically increases when adding acetonitrile. This increase in diffusivity is directly related to a maximum in conductivity of these ionic liquid solutions and might pave the way for new design of electrolytes. The translational motions in pure ionic liquids are too slow to be resolved by our experiment. However, localized motion resembling rotation on a sphere of the measured proton signal could be identified in the pure ionic liquids.
{"title":"Translational Dynamics of Imidazolium-Based Ionic Liquids in Acetonitrile Solutions","authors":"F. Demmel, W. Howells","doi":"10.3390/liquids3020015","DOIUrl":"https://doi.org/10.3390/liquids3020015","url":null,"abstract":"The dynamics of pure ionic liquids and solutions with acetonitrile have been investigated through quasielastic neutron scattering (QENS). The translational diffusive motion of the 1-butyl-3-methyl-imidazolium cation was revealed as a function of concentration and temperature. The diffusion coefficients obtained are in reasonably good agreement with molecular dynamics (MD) computer simulations based on a classical potential. The diffusive mobility of the cation dramatically increases when adding acetonitrile. This increase in diffusivity is directly related to a maximum in conductivity of these ionic liquid solutions and might pave the way for new design of electrolytes. The translational motions in pure ionic liquids are too slow to be resolved by our experiment. However, localized motion resembling rotation on a sphere of the measured proton signal could be identified in the pure ionic liquids.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"57 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75900978","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}
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