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}
<div><p>Generation during the production process and emissions into the atmosphere with flue gases (CO<sub>2</sub>,SOx,NOx) cause the “greenhouse effect” and the problem of global warming. Despite the existing practice of using zeolite as an adsorbent for a number of gases in projects such as Carbon Capture, Utilization and Storage to prevent climate change, the thermodynamic functions and parameters of the zeolite tuff containing the mineral Khekordzula clinophtholite in the inner Kartli region of Georgia are unknown and have not been studied. According to the research data, the corresponding thermodynamic parameters were determined, namely the enthalpy of formation of the mineral clinophthylolite in the Khekordzula zeolite tuff <span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mi>f</mi></msub><msubsup><mi>H</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup><mo>=</mo><mo>−</mo><mn>39</mn><mo>,</mo><mn>825.838</mn><mspace></mspace><mi>k</mi><mi>j</mi><mo>·</mo><mi>m</mi><mi>o</mi><msup><mrow><mi>l</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>, Gibbs energy <span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mi>f</mi></msub><msubsup><mi>G</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup><mo>=</mo><mo>−</mo><mn>36</mn><mo>,</mo><mn>734.784</mn><mi>k</mi><mi>j</mi><mo>·</mo><mi>m</mi><mi>o</mi><msup><mrow><mi>l</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>, entropy <span><math><mrow><msubsup><mi>S</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup><mo>=</mo><mo>−</mo><mn>10.373</mn><mi>j</mi><mo>·</mo><mi>K</mi><mo>·</mo><mi>m</mi><mi>o</mi><msup><mrow><mi>l</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>; Dehydration and as well as physical sorption (CO<sub>2</sub>, SOx, NOx) start parameters: temperature <span><math><mrow><mi>T</mi><mo>=</mo><mn>352.90</mn><mspace></mspace><mi>K</mi></mrow></math></span>, pressure <span><math><mrow><mi>P</mi><mo>=</mo><mn>6.84</mn><mspace></mspace><mi>m</mi><mi>m</mi><mspace></mspace><mi>H</mi><mi>g</mi></mrow></math></span>. The thermodynamic parameters of the Khekordzula natural clinoptilolite tuff, taking into account its basic mineralogical composition, were determined: <span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mi>f</mi></msub><msubsup><mi>H</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup><mo>=</mo><mo>−</mo><mn>30</mn><mo>,</mo><mn>403.76</mn><mspace></mspace><mi>k</mi><mi>j</mi><mo>·</mo><mi>m</mi><mi>o</mi><msup><mrow><mi>l</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>; <span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mi>f</mi></msub><msubsup><mi>G</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup><mo>=</mo><mo>−</mo><mn>29</mn><mo>,</mo><mn>963.01</mn><mi>k</mi><mi>j</mi><mo>·</mo><mi>m</mi><mi>o</mi><msup><mrow><mi>l</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>; <span><math><mrow><msubsup><mi>S</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup><mo>=</mo><mo>−</mo
{"title":"Thermodynamic functions and parameters of sorption from flue gases (CO2,SOx,NOx) by Khekordzula clinoptilolite","authors":"Rajden Skhvitaridze, Irakli Giorgadze, Teimuraz Cheishvili, Vladimer Gordeladze, Givi Loladze, Nino Mukhadgverdeli, Manana Kekelidze, Akaki Skhvitaridze","doi":"10.1016/j.ctta.2024.100141","DOIUrl":"10.1016/j.ctta.2024.100141","url":null,"abstract":"<div><p>Generation during the production process and emissions into the atmosphere with flue gases (CO<sub>2</sub>,SOx,NOx) cause the “greenhouse effect” and the problem of global warming. Despite the existing practice of using zeolite as an adsorbent for a number of gases in projects such as Carbon Capture, Utilization and Storage to prevent climate change, the thermodynamic functions and parameters of the zeolite tuff containing the mineral Khekordzula clinophtholite in the inner Kartli region of Georgia are unknown and have not been studied. According to the research data, the corresponding thermodynamic parameters were determined, namely the enthalpy of formation of the mineral clinophthylolite in the Khekordzula zeolite tuff <span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mi>f</mi></msub><msubsup><mi>H</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup><mo>=</mo><mo>−</mo><mn>39</mn><mo>,</mo><mn>825.838</mn><mspace></mspace><mi>k</mi><mi>j</mi><mo>·</mo><mi>m</mi><mi>o</mi><msup><mrow><mi>l</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>, Gibbs energy <span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mi>f</mi></msub><msubsup><mi>G</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup><mo>=</mo><mo>−</mo><mn>36</mn><mo>,</mo><mn>734.784</mn><mi>k</mi><mi>j</mi><mo>·</mo><mi>m</mi><mi>o</mi><msup><mrow><mi>l</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>, entropy <span><math><mrow><msubsup><mi>S</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup><mo>=</mo><mo>−</mo><mn>10.373</mn><mi>j</mi><mo>·</mo><mi>K</mi><mo>·</mo><mi>m</mi><mi>o</mi><msup><mrow><mi>l</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>; Dehydration and as well as physical sorption (CO<sub>2</sub>, SOx, NOx) start parameters: temperature <span><math><mrow><mi>T</mi><mo>=</mo><mn>352.90</mn><mspace></mspace><mi>K</mi></mrow></math></span>, pressure <span><math><mrow><mi>P</mi><mo>=</mo><mn>6.84</mn><mspace></mspace><mi>m</mi><mi>m</mi><mspace></mspace><mi>H</mi><mi>g</mi></mrow></math></span>. The thermodynamic parameters of the Khekordzula natural clinoptilolite tuff, taking into account its basic mineralogical composition, were determined: <span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mi>f</mi></msub><msubsup><mi>H</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup><mo>=</mo><mo>−</mo><mn>30</mn><mo>,</mo><mn>403.76</mn><mspace></mspace><mi>k</mi><mi>j</mi><mo>·</mo><mi>m</mi><mi>o</mi><msup><mrow><mi>l</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>; <span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mi>f</mi></msub><msubsup><mi>G</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup><mo>=</mo><mo>−</mo><mn>29</mn><mo>,</mo><mn>963.01</mn><mi>k</mi><mi>j</mi><mo>·</mo><mi>m</mi><mi>o</mi><msup><mrow><mi>l</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>; <span><math><mrow><msubsup><mi>S</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup><mo>=</mo><mo>−</mo","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"16 ","pages":"Article 100141"},"PeriodicalIF":0.0,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667312624000142/pdfft?md5=d9129f7b2fbcdf4092ceef8ad539185d&pid=1-s2.0-S2667312624000142-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150696","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 : 2024-08-28DOI: 10.1016/j.ctta.2024.100142
Shubhankar Sarkar, Papiya Pal, Nanda Kumar Ghosh
In this work, thermal conductivity (TC), viscosity, and rheological properties of an ethylene glycol (EG) based single-walled carbon nanotube (SWCNT) nanofluid (NF) have been computed using equilibrium molecular dynamics (EMD) simulation. In SWCNT, for the interaction between carbon atoms, Tersoff potential is used. Results indicate that TC and viscosity increase in nonlinear fashion with volume fraction. However, with temperature, TC increases but viscosity decreases. Increased interaction between CNT and liquid atoms of EG, and the high heat conductance ability of SWCNT nanoparticles enhance the effective conductivity and viscosity of NFs. Longer CNTs provide more efficient heat transfer pathways and more interactions between CNT & base fluid molecules, which contribute to enhanced TC and viscosity of NFs. Weakening of intermolecular forces within the NF with increasing temperature decreases viscosity. To validate the results, radial distribution function (RDF) and stress autocorrelation function (SACF) have been estimated. Mean square displacement (MSD) investigation demonstrates that the diffusion of liquid atoms (or molecules) serves as the fundamental mechanism for heat conduction in nanofluid. The results have been compared with experimental findings for analogous dispersive medium. Broadly, an attempt has been made to explore how interactions between the base fluid and nanoparticles (NPs) can enhance the thermal and rheological efficiencies of nanofluids.
{"title":"Enhancing the thermal conductivity and viscosity of ethylene glycol-based single-walled carbon nanotube (SWCNT) nanofluid: An investigation utilizing equilibrium molecular dynamics simulation","authors":"Shubhankar Sarkar, Papiya Pal, Nanda Kumar Ghosh","doi":"10.1016/j.ctta.2024.100142","DOIUrl":"10.1016/j.ctta.2024.100142","url":null,"abstract":"<div><p>In this work, thermal conductivity (TC), viscosity, and rheological properties of an ethylene glycol (EG) based single-walled carbon nanotube (SWCNT) nanofluid (NF) have been computed using equilibrium molecular dynamics (EMD) simulation. In SWCNT, for the interaction between carbon atoms, Tersoff potential is used. Results indicate that TC and viscosity increase in nonlinear fashion with volume fraction. However, with temperature, TC increases but viscosity decreases. Increased interaction between CNT and liquid atoms of EG, and the high heat conductance ability of SWCNT nanoparticles enhance the effective conductivity and viscosity of NFs. Longer CNTs provide more efficient heat transfer pathways and more interactions between CNT & base fluid molecules, which contribute to enhanced TC and viscosity of NFs. Weakening of intermolecular forces within the NF with increasing temperature decreases viscosity. To validate the results, radial distribution function (RDF) and stress autocorrelation function (SACF) have been estimated. Mean square displacement (MSD) investigation demonstrates that the diffusion of liquid atoms (or molecules) serves as the fundamental mechanism for heat conduction in nanofluid. The results have been compared with experimental findings for analogous dispersive medium. Broadly, an attempt has been made to explore how interactions between the base fluid and nanoparticles (NPs) can enhance the thermal and rheological efficiencies of nanofluids.</p></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"16 ","pages":"Article 100142"},"PeriodicalIF":0.0,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667312624000154/pdfft?md5=105a59bd5ad23a07414de92f0ef49789&pid=1-s2.0-S2667312624000154-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142122652","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 potential usage of activated carbon from plantain peel (Musa paradisiaca) (TPPC) and unactivated carbon from plantain peel (UPPC) for the removal of Hexachlorocyclohexanes (HCHs) from water systems was investigated. The TPPC and UPPC were characterized using Fourier transform infrared spectroscopy (FT-IR), and scanning electron microscopy (SEM). Adsorption experiments were conducted as a function of adsorbent weight (2 – 10 g), temperature (30 -50 °C), and solution pH (2 - 9) under an adsorbent packed column. The Optimum removal efficiency of 98.23 % was achieved in the column studies under the following conditions: pH = 5, the dosage of adsorbent = 5 g/100 mL, temperature = 30 °C. The batch adsorption process was employed to evaluate the kinetics, equilibrium, and thermodynamics of the adsorption processes. The equilibrium study showed that Langmuir among other isotherm models applied performed better in fitting the data. Additionally, the kinetic data was best described by the pseudo-second-order model (R2 > 0.97), indicating a chemisorption mechanism. Furthermore, the thermodynamic calculations of the adsorption process suggest that HCH adsorption was exothermic (ΔH = -110.87) and spontaneous (-ΔG).
{"title":"Removal of hexachlorocyclohexane isomers from wastewater using activated carbon from Musa paradisiaca peel: Adsorption isotherms, kinetic, and thermodynamic studies","authors":"Temitope O․ Fakoya , John A․ O․ Oyekunle , Abolanle S․ Adekunle , Adeniyi J․ Oyinloye , Ikechukwu P․ Ejidike","doi":"10.1016/j.ctta.2024.100140","DOIUrl":"10.1016/j.ctta.2024.100140","url":null,"abstract":"<div><p>The potential usage of activated carbon from plantain peel (<em>Musa paradisiaca</em>) (TPPC) and unactivated carbon from plantain peel (UPPC) for the removal of Hexachlorocyclohexanes (HCHs) from water systems was investigated. The TPPC and UPPC were characterized using Fourier transform infrared spectroscopy (FT-IR), and scanning electron microscopy (SEM). Adsorption experiments were conducted as a function of adsorbent weight (2 – 10 g), temperature (30 -50 °C), and solution pH (2 - 9) under an adsorbent packed column. The Optimum removal efficiency of 98.23 % was achieved in the column studies under the following conditions: pH = 5, the dosage of adsorbent = 5 g/100 mL, temperature = 30 °C. The batch adsorption process was employed to evaluate the kinetics, equilibrium, and thermodynamics of the adsorption processes. The equilibrium study showed that Langmuir among other isotherm models applied performed better in fitting the data. Additionally, the kinetic data was best described by the pseudo-second-order model (<em>R</em><sup>2</sup> > 0.97), indicating a chemisorption mechanism. Furthermore, the thermodynamic calculations of the adsorption process suggest that HCH adsorption was exothermic (ΔH = -110.87) and spontaneous (-ΔG).</p></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"15 ","pages":"Article 100140"},"PeriodicalIF":0.0,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667312624000130/pdfft?md5=ab7ba8a5e8b84224e10ce2949f357c71&pid=1-s2.0-S2667312624000130-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141998066","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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