Pub Date : 2024-11-22DOI: 10.1016/j.ctta.2024.100153
K.A. Sasikala , K. Rayapa Reddy , P.V.S. Sairam , G. Srinivasa Rao
New experimental vapour-liquid equilibrium (VLE) data, which is expected to be useful in industrial processes such as the design of separation processes is reported in the present article. Isobaric VLE data of an eco-sustainable, green solvent furfuryl alcohol (FFA) as a common component has been measured for three binary systems (i) furfuryl alcohol + aniline (AN), (ii) furfuryl alcohol + N-methylaniline (NMA) and (iii) furfuryl alcohol + N-ethylaniline (NEA) in the complete concentration of FFA at a pressure of 101.31 kPa. The Antoine equation has been used to calculate the vapour pressure of pure samples. The reported VLE data is thermodynamically consistent according to the van Ness, Fredenslund and Herington area tests. The experimental observations of the three systems displayed non-ideal nature and negative deviation from Raoult's law. The Wilson and UNIQUAC activity coefficient models have been applied to correlate the experimental data. The information of the boiling point temperature (T), activity coefficients () and variation of excess Gibbs energy (GE) with the concentration of FFA indicated the presence of dipole-dipole interactions and hydrogen bonding between the molecules of FFA and the selected amines.
本文报道了新的实验汽液平衡（VLE）数据，该数据有望在工业过程中如分离过程的设计中有用。在101.31 kPa的压力下，测量了以生态可持续绿色溶剂糠醇（FFA）为共同组分的三种二元体系(i)糠醇+苯胺（an）、（ii）糠醇+ n -甲基苯胺（NMA）和（iii）糠醇+ n -乙基苯胺（NEA）在FFA完全浓度下的等重VLE数据。用安托万方程计算了纯样品的蒸气压。根据van Ness， Fredenslund和Herington区域测试，报告的VLE数据在热力学上是一致的。实验结果表明，这三种体系均表现出非理想性质，与拉乌尔定律存在负偏差。应用Wilson和UNIQUAC活度系数模型对实验数据进行了关联。沸点温度(T)、活度系数（γi）和过量吉布斯能（GE）随FFA浓度变化的信息表明，FFA分子与所选胺之间存在偶极-偶极相互作用和氢键。
{"title":"Isobaric vapour-liquid equilibrium studies for binary systems of a green solvent furfuryl alcohol with aniline and substituted anilines at 101.31 kPa","authors":"K.A. Sasikala , K. Rayapa Reddy , P.V.S. Sairam , G. Srinivasa Rao","doi":"10.1016/j.ctta.2024.100153","DOIUrl":"10.1016/j.ctta.2024.100153","url":null,"abstract":"<div><div>New experimental vapour-liquid equilibrium (VLE) data, which is expected to be useful in industrial processes such as the design of separation processes is reported in the present article. Isobaric VLE data of an eco-sustainable, green solvent furfuryl alcohol (FFA) as a common component has been measured for three binary systems (i) furfuryl alcohol + aniline (AN), (ii) furfuryl alcohol + N-methylaniline (NMA) and (iii) furfuryl alcohol + N-ethylaniline (NEA) in the complete concentration of FFA at a pressure of 101.31 kPa. The Antoine equation has been used to calculate the vapour pressure of pure samples. The reported VLE data is thermodynamically consistent according to the van Ness, Fredenslund and Herington area tests. The experimental observations of the three systems displayed non-ideal nature and negative deviation from Raoult's law. The Wilson and UNIQUAC activity coefficient models have been applied to correlate the experimental data. The information of the boiling point temperature (<em>T</em>), activity coefficients (<span><math><msub><mi>γ</mi><mi>i</mi></msub></math></span>) and variation of excess Gibbs energy (<em>G<sup>E</sup></em>) with the concentration of FFA indicated the presence of dipole-dipole interactions and hydrogen bonding between the molecules of FFA and the selected amines.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"17 ","pages":"Article 100153"},"PeriodicalIF":0.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142756744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Thermodynamic evaluation of deep eutectic solvents in separation of binary mixtures is increasing, and this is due to an easy preparation of deep eutectic solvents and their properties can be altered by different combinations of hydrogen bond acceptor to hydrogen bond donor. This study presents the intermolecular interactions between the prepared deep eutectic solvent with volatile organic solvents at different temperatures, T = (313.15 – 353.15) K and at atmospheric pressure. The investigated solvents were prepared by the combination of tetrabutylammonium acetate as hydrogen bond acceptor and ethylene glycol or diethylene glycol as hydrogen bond donor at a molar ratio of 1:3, respectively. The influence of hydrogen bond donor in separation of binary mixtures was evaluated and discussed. The intermolecular interactions of the prepared deep eutectic solvents with volatile organic solvents were evaluated based on the activity coefficients at infinite dilution values measured by the use of gas liquid chromatography. Excess thermodynamic properties at infinite dilution including excess enthalpies, Gibbs free energies and entropies were computed to further elucidate the interactions between the systems. Selectivity and capacity values were calculated to determine the feasibility of the solvents in separating industrial binary mixtures. The solvents were found promising for the separation of close boiling point mixtures comprising alcohols.
{"title":"Thermodynamic evaluation of intermolecular interaction selectivity in separation of binary mixtures based on the activity coefficients at infinite dilution","authors":"Bakusele Kabane, Balungile Gasa, Nirmala Deenadayalu","doi":"10.1016/j.ctta.2024.100151","DOIUrl":"10.1016/j.ctta.2024.100151","url":null,"abstract":"<div><div>Thermodynamic evaluation of deep eutectic solvents in separation of binary mixtures is increasing, and this is due to an easy preparation of deep eutectic solvents and their properties can be altered by different combinations of hydrogen bond acceptor to hydrogen bond donor. This study presents the intermolecular interactions between the prepared deep eutectic solvent with volatile organic solvents at different temperatures, <em>T</em> = (313.15 – 353.15) K and at atmospheric pressure. The investigated solvents were prepared by the combination of tetrabutylammonium acetate as hydrogen bond acceptor and ethylene glycol or diethylene glycol as hydrogen bond donor at a molar ratio of 1:3, respectively. The influence of hydrogen bond donor in separation of binary mixtures was evaluated and discussed. The intermolecular interactions of the prepared deep eutectic solvents with volatile organic solvents were evaluated based on the activity coefficients at infinite dilution values measured by the use of gas liquid chromatography. Excess thermodynamic properties at infinite dilution including excess enthalpies, Gibbs free energies and entropies were computed to further elucidate the interactions between the systems. Selectivity and capacity values were calculated to determine the feasibility of the solvents in separating industrial binary mixtures. The solvents were found promising for the separation of close boiling point mixtures comprising alcohols.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"17 ","pages":"Article 100151"},"PeriodicalIF":0.0,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The primary goal of the current investigation is to explore the molecular interactions between aspirin (2-Acetoxybenzoic acid) and normal saline (0.9% w/v aqueous NaCl) at various concentrations (0.001–0.010) m and temperature (T= 300.15–315.15) K. To understand the various possible molecular interactions, volumetric, acoustic, conductometric and viscometric parameters were evaluated using experimental measured values of densities (ρ), ultrasonic velocities (u), specific conductance (κ), and viscosities (η). The results derived from these parameters have been examined in terms of drug–solvent and drug-drug interactions. The results of physicochemical studies indicate that aspirin exhibits strong interactional and structure–forming behaviour in normal saline. These results were well supported by UV-visible spectral studies which indicate the existence of intense aspirin–normal saline interactions in the form of modification in absorption maximum and absorption wavelength. The cyclic voltammetric studies were also performed to explore the oxidation/reduction behaviour and effect of aspirin on hemolysis. The experimental analysis of these studies provides valuable insights for better drug design, drug delivery, compatibility, potential safety, and biological relevance for the pharmaceutical and health industries.
{"title":"Physicochemical and spectroscopic analysis of interactions between aspirin and normal saline at different temperatures","authors":"Parveen Kumar , Inesh Kumar , Palak Ahir , Sunaina Sharma , Sunil Kumar","doi":"10.1016/j.ctta.2024.100150","DOIUrl":"10.1016/j.ctta.2024.100150","url":null,"abstract":"<div><div>The primary goal of the current investigation is to explore the molecular interactions between aspirin (2-Acetoxybenzoic acid) and normal saline (0.9% w/v aqueous NaCl) at various concentrations (0.001–0.010) m and temperature (T= 300.15–315.15) K. To understand the various possible molecular interactions, volumetric, acoustic, conductometric and viscometric parameters were evaluated using experimental measured values of densities (<em>ρ</em>), ultrasonic velocities (<em>u</em>), specific conductance (κ), and viscosities (<em>η</em>). The results derived from these parameters have been examined in terms of drug–solvent and drug-drug interactions. The results of physicochemical studies indicate that aspirin exhibits strong interactional and structure–forming behaviour in normal saline. These results were well supported by UV-visible spectral studies which indicate the existence of intense aspirin–normal saline interactions in the form of modification in absorption maximum and absorption wavelength. The cyclic voltammetric studies were also performed to explore the oxidation/reduction behaviour and effect of aspirin on hemolysis. The experimental analysis of these studies provides valuable insights for better drug design, drug delivery, compatibility, potential safety, and biological relevance for the pharmaceutical and health industries.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"16 ","pages":"Article 100150"},"PeriodicalIF":0.0,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142702153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-29DOI: 10.1016/j.ctta.2024.100149
Ayiseh Frederick Tandong , Olivier Holtomo , David Afungchui
Aminomethylphosphonic acid (AMPA) is the main metabolite of glyphosate and phosphonate, the major constituents of herbicides and insecticides used nowadays in modern agriculture and treatment of environmental refuge and sewage. Through these activities, AMPA is released into the atmosphere which can result in water molecule adsorption around AMPA. The DFT method through the APF-D/6–31++G(d,p) was used throughout the work to cluster one to ten water molecules around AMPA and to find their concentrations in atmosphere along with climate forcing. It comes to light that, the binding energies of the complexes AMPA(H2O)n = 1–10 increase upon addition of H2O. The binding energy (ΔE) per H2O is approximatively -55.7 kJ/mol for n = 1 – 5 and -52.7 kJ/mol for n = 6 – 10. Likewise, the Gibbs free energy per H2O averages within the same ranges at -19.0 and -13.5 kJ/mol, respectively. Thus, AMPA easily forms clusters with water molecules in an exothermic reaction. This happens with high cluster concentrations and high evaporation rate constant. The concentrations, [AMPA(H2O)n], show that AMPA forms more complexes with water at higher relative humidity (saturated air) than lower relative humidity (moderate or dry air). However, the significant drop in the concentrations at n > 5, shows that the stability of the complexes reduces with cluster size. The evaporation rates of a single water evaporation pathway of AMPA(H2O)n are large enough thereby showing that binary clusters AMPA – water easily evaporate in the atmosphere. The presence of clusters, AMPA(H2O)n, in the atmosphere can contribute greatly to the atmospheric puzzles of global warming and climate change. This is supported by the estimates of radiative forcing efficiencies of AMPA(H2O)n.
{"title":"Atmospheric implications of aminomethylphosphonic acid promoted binary nucleation of water molecules","authors":"Ayiseh Frederick Tandong , Olivier Holtomo , David Afungchui","doi":"10.1016/j.ctta.2024.100149","DOIUrl":"10.1016/j.ctta.2024.100149","url":null,"abstract":"<div><div>Aminomethylphosphonic acid (AMPA) is the main metabolite of glyphosate and phosphonate, the major constituents of herbicides and insecticides used nowadays in modern agriculture and treatment of environmental refuge and sewage. Through these activities, AMPA is released into the atmosphere which can result in water molecule adsorption around AMPA. The DFT method through the APF-D/6–31++<em>G</em>(d,p) was used throughout the work to cluster one to ten water molecules around AMPA and to find their concentrations in atmosphere along with climate forcing. It comes to light that, the binding energies of the complexes AMPA(H<sub>2</sub>O)<sub>n = 1–10</sub> increase upon addition of H<sub>2</sub>O. The binding energy (ΔE) per H<sub>2</sub>O is approximatively -55.7 kJ/mol for <em>n</em> = 1 – 5 and -52.7 kJ/mol for <em>n</em> = 6 – 10. Likewise, the Gibbs free energy per H<sub>2</sub>O averages within the same ranges at -19.0 and -13.5 kJ/mol, respectively. Thus, AMPA easily forms clusters with water molecules in an exothermic reaction. This happens with high cluster concentrations and high evaporation rate constant. The concentrations, [AMPA(H<sub>2</sub>O)<sub>n</sub>], show that AMPA forms more complexes with water at higher relative humidity (saturated air) than lower relative humidity (moderate or dry air). However, the significant drop in the concentrations at n > 5, shows that the stability of the complexes reduces with cluster size. The evaporation rates of a single water evaporation pathway of AMPA(H<sub>2</sub>O)<sub>n</sub> are large enough thereby showing that binary clusters AMPA – water easily evaporate in the atmosphere. The presence of clusters, AMPA(H<sub>2</sub>O)<sub>n</sub>, in the atmosphere can contribute greatly to the atmospheric puzzles of global warming and climate change. This is supported by the estimates of radiative forcing efficiencies of AMPA(H<sub>2</sub>O)<sub>n</sub>.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"16 ","pages":"Article 100149"},"PeriodicalIF":0.0,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142593760","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Verapamil Hydrochloride is a key calcium channel blocker used to treat cardiovascular disorders and prevent cluster headaches by inhibiting calcium influx, thus improving cardiovascular health. The solubility of Verapamil Hydrochloride (VH) in methanol + water binary solvent systems were studied using a gravimetric method at temperatures from 293.15 K to 323.15 K under atmospheric pressure. The solubility increased with temperature and methanol content, with the highest mole fraction solubility at a 0.90 methanol mole fraction and the lowest at 0.10. Various models, including Apelblat, Van't Hoff, modified Jouyban–Acree, and CNIBS/R-K, were used to calculate theoretical solubility, with RAD and RMSD assessing the model accuracy. Thermodynamic analysis indicated that VH dissolution is endothermic and entropy-driven. This data is valuable for optimizing VH purification and crystallization processes in the pharmaceutical industry.
{"title":"Solubility determination and thermodynamic modelling of verapamil hydrochloride in methanol-water binary solvent systems from 293.15 K to 323.15 K","authors":"Keshava Jetha , Rizwan Ghumara , Chirag Patel , Praful Bharadia , Ravibhai Bhola","doi":"10.1016/j.ctta.2024.100148","DOIUrl":"10.1016/j.ctta.2024.100148","url":null,"abstract":"<div><div>Verapamil Hydrochloride is a key calcium channel blocker used to treat cardiovascular disorders and prevent cluster headaches by inhibiting calcium influx, thus improving cardiovascular health. The solubility of Verapamil Hydrochloride (VH) in methanol + water binary solvent systems were studied using a gravimetric method at temperatures from 293.15 K to 323.15 K under atmospheric pressure. The solubility increased with temperature and methanol content, with the highest mole fraction solubility at a 0.90 methanol mole fraction and the lowest at 0.10. Various models, including Apelblat, Van't Hoff, modified Jouyban–Acree, and CNIBS/R-K, were used to calculate theoretical solubility, with RAD and RMSD assessing the model accuracy. Thermodynamic analysis indicated that VH dissolution is endothermic and entropy-driven. This data is valuable for optimizing VH purification and crystallization processes in the pharmaceutical industry.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"16 ","pages":"Article 100148"},"PeriodicalIF":0.0,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142420588","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Density ( and ultrasonic speed (u) of butoxyethanol and phenoxyethanol in aqueous solution of biotin concentrations (0.0012, 0.0017, 0.0022) at varying temperature range (288.15, 293.15, 298.15 and 303.15) K at 0.1 MPa were measured using Anton Paar DSA 5000 M. The volumetric and acoustical properties such as apparent molar properties (, partial molar volume (partial molar volume of transfer (apparent molar isentropic compression (partial molar isentropic compression (partial molar isentropic compression of transfer are computed using the experimental data of density ( and ultrasonic speed (u). This investigation is useful to understand the solvation behavior of biotin. Additionally, partial molar expansibilities ( along with their first order derivatives are determined using the obtained experimental data. These results are effective in understanding the nature of interaction occurring inside the solution. Further, pair and triplet coefficients are evaluated which determines the structure making and breaking ability of glycol ethers in aqueous solution of biotin. Also, spectroscopic study of solutions is mentioned in current research which reveals the nature and strength of bond formation and various interactions in the mixture. The present study suggests the molecular interaction between the solute and solvent present in aqueous solution of Biotin (Vitamin B7) as solvent, butoxyethanol (BE) and phenoxyethanol (PE) as solute.
{"title":"Acoustic and spectroscopic characterization of glycol ethers in vitamin B7 over the range of temperatures (288.15, 293.15, 298.15, 303.15) K","authors":"Swati Bhathley , Nabaparna Chakraborty , Kailash Chandra Juglan","doi":"10.1016/j.ctta.2024.100147","DOIUrl":"10.1016/j.ctta.2024.100147","url":null,"abstract":"<div><div>Density (<span><math><mrow><mi>ρ</mi><mo>)</mo></mrow></math></span> and ultrasonic speed (<em>u</em>) of butoxyethanol and phenoxyethanol in aqueous solution of biotin concentrations (0.0012, 0.0017, 0.0022) <span><math><mrow><mtext>mol</mtext><mo>·</mo><mi>k</mi><msup><mrow><mi>g</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> at varying temperature range (288.15, 293.15, 298.15 and 303.15) K at 0.1 MPa were measured using Anton Paar DSA 5000 M. The volumetric and acoustical properties such as apparent molar properties (<span><math><mrow><msub><mi>V</mi><mi>∅</mi></msub><mrow><mo>)</mo></mrow></mrow></math></span>, partial molar volume (<span><math><mrow><msubsup><mi>V</mi><mi>∅</mi><mn>0</mn></msubsup><mrow><mo>)</mo><mo>,</mo><mspace></mspace></mrow></mrow></math></span>partial molar volume of transfer (<span><math><mrow><mstyle><mi>Δ</mi></mstyle><msubsup><mi>V</mi><mi>∅</mi><mn>0</mn></msubsup><mrow><mo>)</mo><mo>,</mo><mspace></mspace></mrow></mrow></math></span>apparent molar isentropic compression (<span><math><mrow><msub><mi>K</mi><mi>∅</mi></msub><mrow><mo>)</mo><mo>,</mo><mspace></mspace></mrow></mrow></math></span>partial molar isentropic compression (<span><math><mrow><msubsup><mi>K</mi><mi>∅</mi><mn>0</mn></msubsup><mrow><mo>)</mo><mo>,</mo><mspace></mspace></mrow></mrow></math></span>partial molar isentropic compression of transfer are computed using the experimental data of density (<span><math><mrow><mi>ρ</mi><mo>)</mo></mrow></math></span> and ultrasonic speed (u). This investigation is useful to understand the solvation behavior of biotin. Additionally, partial molar expansibilities (<span><math><mrow><msubsup><mi>E</mi><mi>∅</mi><mn>0</mn></msubsup><mrow><mo>)</mo></mrow></mrow></math></span> along with their first order derivatives <span><math><msub><mrow><mo>(</mo><mi>∂</mi><msubsup><mi>E</mi><mi>∅</mi><mn>0</mn></msubsup><mo>/</mo><mi>∂</mi><mi>T</mi><mo>)</mo></mrow><mi>p</mi></msub></math></span>are determined using the obtained experimental data. These results are effective in understanding the nature of interaction occurring inside the solution. Further, pair and triplet coefficients are evaluated which determines the structure making and breaking ability of glycol ethers in aqueous solution of biotin. Also, spectroscopic study of solutions is mentioned in current research which reveals the nature and strength of bond formation and various interactions in the mixture. The present study suggests the molecular interaction between the solute and solvent present in aqueous solution of Biotin (Vitamin B7) as solvent, butoxyethanol (BE) and phenoxyethanol (PE) as solute.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"16 ","pages":"Article 100147"},"PeriodicalIF":0.0,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142420587","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A chain of three imidazolium monomeric surfactants have been synthesized and further analysed by 13C NMR, 1H NMR, FTIR and TGA for number & types of protons, types of carbon atoms, purity and the thermal stability. The conductance measurements of all the three synthesized monomeric surfactants have been checked at 288 K, 293 K, 298 K and 303 K using water as solvent. The conductivity results have indicated that these monomeric surfactants behave like weak electrolytes. Critical study of thermodynamic properties like ∆GoM, ∆HoM, ∆SoM have confirmed that out of aggregation and dissociation, the micellization is more preferred over the dissociation process after critical micellar concentration. Density and viscosity measurements were indicating the presence of significant interactions between monomeric surfactants and molecules of water in dilute solutions. Surface-active properties have shown that imidazolium monomeric surfactants are worthy candidates to lesser the interfacial tension and having the affinity to form micelles in the bulk solution after CMC. Critical analysis of surface tension has confirmed that higher the hydrophobic chain- length, greater was the capacity to reduce the surface tension at interface.
{"title":"Thermodynamics and interfacial properties for self-assembly behaviour of methyl-imidazolium monomeric surfactants","authors":"Jaswinder Kaur , Roheela Farzeen , Swinky Pathania , Tarlok Singh Banipal , Manpreet Singh , Madan Lal , Nandita Thakur , Sanjay Kumar Upadhyaya , Kamal Kishore","doi":"10.1016/j.ctta.2024.100146","DOIUrl":"10.1016/j.ctta.2024.100146","url":null,"abstract":"<div><div>A chain of three imidazolium monomeric surfactants have been synthesized and further analysed by <sup>13</sup>C NMR, <sup>1</sup>H NMR, FTIR and TGA for number & types of protons, types of carbon atoms, purity and the thermal stability. The conductance measurements of all the three synthesized monomeric surfactants have been checked at 288 K, 293 K, 298 K and 303 K using water as solvent. The conductivity results have indicated that these monomeric surfactants behave like weak electrolytes. Critical study of thermodynamic properties like ∆G<sup>o</sup><sub>M</sub>, ∆H<sup>o</sup><sub>M</sub>, ∆S<sup>o</sup><sub>M</sub> have confirmed that out of aggregation and dissociation, the micellization is more preferred over the dissociation process after critical micellar concentration. Density and viscosity measurements were indicating the presence of significant interactions between monomeric surfactants and molecules of water in dilute solutions. Surface-active properties have shown that imidazolium monomeric surfactants are worthy candidates to lesser the interfacial tension and having the affinity to form micelles in the bulk solution after CMC. Critical analysis of surface tension has confirmed that higher the hydrophobic chain- length, greater was the capacity to reduce the surface tension at interface.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"16 ","pages":"Article 100146"},"PeriodicalIF":0.0,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142420586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-19DOI: 10.1016/j.ctta.2024.100145
Leslie Glasser
Atom Sums are optimized additive values for the chemical elements which may be used to predict thermochemical values of inorganic solids. Since they are based on the elements of the Periodic Table they are a complete set of parameters, subject only to the availability of reference thermochemical data. In the present publication, optimized data is presented for ambient formula unit volumes, enthalpies, entropies and heat capacities for both inorganic hydrates and anhydrates. These data complement previously published Atom Sum parameters for formation reaction entropies and for formation reaction Gibbs energies as well as complementing earlier data for undifferentiated inorganic solids.
{"title":"Additive single atom values for thermodynamics IV: Formula volume, enthalpy, absolute entropy and heat capacity for ionic solids - Hydrate and anhydrate data","authors":"Leslie Glasser","doi":"10.1016/j.ctta.2024.100145","DOIUrl":"10.1016/j.ctta.2024.100145","url":null,"abstract":"<div><div>Atom Sums are optimized additive values for the chemical elements which may be used to predict thermochemical values of inorganic solids. Since they are based on the elements of the Periodic Table they are a complete set of parameters, subject only to the availability of reference thermochemical data. In the present publication, optimized data is presented for ambient formula unit volumes, enthalpies, entropies and heat capacities for both inorganic hydrates and anhydrates. These data complement previously published Atom Sum parameters for formation reaction entropies and for formation reaction Gibbs energies as well as complementing earlier data for undifferentiated inorganic solids.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"16 ","pages":"Article 100145"},"PeriodicalIF":0.0,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322760","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In the present study, the phase equilibria in the ternary system La2O3-ZrO2HfO2 have been studied in the whole concentration range. In the course of the study, isothermal sections of the phase diagram of the system were constructed at temperatures of 1500 and 1250 °C. The obtained results indicate the no new phase formation in the studied system. It was found that in the La2O3-ZrO2HfO2 ternary system at temperatures of 1500 and 1250 °C, solid solutions are formed on the basis of monoclinic (M, space group P21/C) HfO2 and tetragonal (T, space group P42/nmc) modifications of ZrO2, solid solutions based on a hexagonal modification (A, space group P3m1) of La2O3, and an ordered phase with a pyrochlore-type structure of La2Zr2О7 (La2Hf2О7) (Py, space group Fd-3 m). The system studied is characterized by the formation of a continuous series of solid solutions with a pyrоchlore-type structure. A decrease in temperature from 1500 °C to 1250 °C leads to the shift of the three-phase region, containing solid solutions based on a pyrochlore-type structure of Ln2Zr2О7 (Ln2Hf2О7), monoclinic M-HfO2, and tetragonal T-ZrO2, towards the concentration area with higher ZrO2 content and also to an increase in the extent of the solid solution based on the monoclinic modification M-HfO2.
{"title":"Phase relations in the La2O3-ZrO2-HfO2 system at 1250 °C and 1500 °C","authors":"Korniienko Oksana, Yurchenko Yuriy, Olifan Olena, Sameliyk Anatoliy, Maryna Zamula, Olena Pavlenko","doi":"10.1016/j.ctta.2024.100144","DOIUrl":"10.1016/j.ctta.2024.100144","url":null,"abstract":"<div><p>In the present study, the phase equilibria in the ternary system La<sub>2</sub>O<sub>3</sub>-ZrO<sub>2<img></sub>HfO<sub>2</sub> have been studied in the whole concentration range. In the course of the study, isothermal sections of the phase diagram of the system were constructed at temperatures of 1500 and 1250 °C. The obtained results indicate the no new phase formation in the studied system. It was found that in the La<sub>2</sub>O<sub>3</sub>-ZrO<sub>2<img></sub>HfO<sub>2</sub> ternary system at temperatures of 1500 and 1250 °C, solid solutions are formed on the basis of monoclinic (M, space group <em>P21/C</em>) HfO<sub>2</sub> and tetragonal (T, space group <em>P42/nmc</em>) modifications of ZrO<sub>2</sub>, solid solutions based on a hexagonal modification (A, space group <em>P3m1</em>) of La<sub>2</sub>O<sub>3</sub>, and an ordered phase with a pyrochlore-type structure of La<sub>2</sub>Zr<sub>2</sub>О<sub>7</sub> (La<sub>2</sub>Hf<sub>2</sub>О<sub>7</sub>) (Py, space group <em>Fd-</em>3 m). The system studied is characterized by the formation of a continuous series of solid solutions with a pyrоchlore-type structure. A decrease in temperature from 1500 °C to 1250 °C leads to the shift of the three-phase region, containing solid solutions based on a pyrochlore-type structure of Ln<sub>2</sub>Zr<sub>2</sub>О<sub>7</sub> (Ln<sub>2</sub>Hf<sub>2</sub>О<sub>7</sub>), monoclinic M-HfO<sub>2</sub>, and tetragonal T-ZrO<sub>2</sub>, towards the concentration area with higher ZrO<sub>2</sub> content and also to an increase in the extent of the solid solution based on the monoclinic modification M-HfO<sub>2</sub>.</p></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"16 ","pages":"Article 100144"},"PeriodicalIF":0.0,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667312624000178/pdfft?md5=6b706e263c07fdffbe6ba37eaf0e9eeb&pid=1-s2.0-S2667312624000178-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The current study explores the impact of two different imidazolium based ionic liquids, having diverse side chains and anions: 1-ethyl-3-methylimidazolium chloride ([EMIm]Cl) and 1‑butyl‑3-methylimidazolium bromide ([BMIm]Br) on the thermodynamic and transport properties of sodium salicylate. This inquiry examines the sodium salicylate's density, sound velocity, and viscosity within aqueous solutions of these ionic liquids across a temperature range of 283.15 K to 313.15 K at atmospheric pressure. Various parameters, including apparent molar volume (), limiting apparent molar volume (), transfer volume (), limiting apparent molar expansibility ( Hepler's constant, apparent molar isentropic compression (), limiting apparent molar isentropic compression (), transfer parameter of isentropic compression (), and viscosity B-coefficient, were computed from experimental values. Additionally, we have analyzed the trends in computed parameters, considering the interactions between `solute and solvent along with solute-solute interactions in the systems under investigation. Our results suggest a predominance of hydrophilic-hydrophilic and ion-hydrophilic interactions within studied systems. The observed magnitudes of these parameters affirm a stronger interaction between sodium salicylate and [BMIm]Br in comparison to those with [EMIm]Cl.
{"title":"Temperature-dependent physicochemical studies of sodium salicylate in aqueous solutions of ionic liquids {[BMIm]Br and [EMIm]Cl}","authors":"Ushma Syal, Sakul Kharka, Chandani Sharma, Amit Kumar Sharma, Meena Sharma","doi":"10.1016/j.ctta.2024.100143","DOIUrl":"10.1016/j.ctta.2024.100143","url":null,"abstract":"<div><p>The current study explores the impact of two different imidazolium based ionic liquids, having diverse side chains and anions: 1-ethyl-3-methylimidazolium chloride ([EMIm]Cl) and 1‑butyl‑3-methylimidazolium bromide ([BMIm]Br) on the thermodynamic and transport properties of sodium salicylate. This inquiry examines the sodium salicylate's density, sound velocity, and viscosity within aqueous solutions of these ionic liquids across a temperature range of 283.15 K to 313.15 K at atmospheric pressure. Various parameters, including apparent molar volume (<span><math><msub><mi>V</mi><mi>ϕ</mi></msub></math></span>), limiting apparent molar volume (<span><math><msub><mrow><msup><mrow><mi>V</mi></mrow><mi>o</mi></msup></mrow><mi>ϕ</mi></msub></math></span>), transfer volume (<span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mrow><mi>t</mi><mi>r</mi></mrow></msub><mi>V</mi><msub><mrow><msup><mrow></mrow><mo>∘</mo></msup></mrow><mi>ϕ</mi></msub></mrow></math></span>), limiting apparent molar expansibility (<span><math><mrow><mi>E</mi><msub><mrow><msup><mrow></mrow><mo>∘</mo></msup></mrow><mi>∅</mi></msub><mrow><mo>)</mo><mo>,</mo></mrow></mrow></math></span> Hepler's constant, apparent molar isentropic compression (<span><math><msub><mi>K</mi><mrow><mi>ϕ</mi><mo>,</mo><mi>s</mi></mrow></msub></math></span>), limiting apparent molar isentropic compression (<span><math><mrow><mi>K</mi><msub><mrow><msup><mrow></mrow><mo>∘</mo></msup></mrow><mrow><mi>ϕ</mi><mo>,</mo><mi>s</mi></mrow></msub></mrow></math></span>), transfer parameter of isentropic compression (<span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mrow><mi>t</mi><mi>r</mi></mrow></msub><mi>K</mi><msub><mrow><msup><mrow></mrow><mo>∘</mo></msup></mrow><mrow><mi>ϕ</mi><mo>,</mo><mi>S</mi></mrow></msub></mrow></math></span>), and viscosity B-coefficient, were computed from experimental values. Additionally, we have analyzed the trends in computed parameters, considering the interactions between `solute and solvent along with solute-solute interactions in the systems under investigation. Our results suggest a predominance of hydrophilic-hydrophilic and ion-hydrophilic interactions within studied systems. The observed magnitudes of these parameters affirm a stronger interaction between sodium salicylate and [BMIm]Br in comparison to those with [EMIm]Cl.</p></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"16 ","pages":"Article 100143"},"PeriodicalIF":0.0,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667312624000166/pdfft?md5=ae3fa9d840ab21159f5ea09edf08a156&pid=1-s2.0-S2667312624000166-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142240689","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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