Chemical Thermodynamics and Thermal Analysis最新文献

{"title":"Molecular insights into aqueous bronopol solutions containing sodium and magnesium ascorbates: A multi-technique acoustic, thermodynamic, and spectroscopic study","authors":"Sunita Devi ,&nbsp;Nabaparna Chakraborty ,&nbsp;K.C. Juglan","doi":"10.1016/j.ctta.2025.100224","DOIUrl":"10.1016/j.ctta.2025.100224","url":null,"abstract":"<div><div>This study investigates the molecular interactions in ternary aqueous systems containing Bronopol along with sodium and magnesium ascorbates. Experiments were carried out at four temperatures (288.15, 298.15, 308.15, and 318.15 K) across a range of solute concentrations (0.00, 0.01, 0.03 and 0.05 mol.kg-1). The Anton Paar DSA 5000 M was used to accurately measure density and speed of sound, enabling the calculation of key thermodynamic parameters, including apparent molar volume <span><math><mrow><mo>(</mo><msub><mi>V</mi><mi>ϕ</mi></msub><mo>)</mo></mrow></math></span>, partial molar volume <span><math><mrow><mo>(</mo><msubsup><mi>V</mi><mi>ϕ</mi><mn>0</mn></msubsup><mo>)</mo></mrow></math></span>, and partial molar volume of transfer <span><math><mrow><mo>(</mo><mrow><mstyle><mi>Δ</mi></mstyle><msubsup><mi>V</mi><mi>ϕ</mi><mn>0</mn></msubsup></mrow><mo>)</mo></mrow></math></span>. Apparent molar isentropic compressibility (<span><math><msub><mi>K</mi><mrow><mi>ϕ</mi><mo>,</mo><mi>s</mi></mrow></msub></math></span>), its standard partial molar value (<span><math><msubsup><mi>K</mi><mrow><mi>ϕ</mi><mo>,</mo><mi>s</mi></mrow><mn>0</mn></msubsup></math></span>), and the transfer function (<span><math><mrow><mstyle><mi>Δ</mi></mstyle><msubsup><mi>K</mi><mrow><mi>ϕ</mi><mo>,</mo><mi>s</mi></mrow><mn>0</mn></msubsup></mrow></math></span>) were evaluated to assess solute compressibility within these ternary systems. The structural behavior of the mixtures whether they act as structure-makers or structure-breakers, was examined using Hepler’s thermodynamic approach. Furthermore, bonding interactions between Bronopol and the ascorbate compounds were examined using FTIR analysis conducted over the spectral range of 400–4000 cm⁻¹. The outcomes of this study offer valuable insights into intermolecular interactions that support the development of sustainable, high-performance preservative systems with potential applications in chemical engineering, pharmaceuticals, and cosmetics. The use of bio-based additives, such as sodium and magnesium ascorbate, highlights the potential for more sustainable approaches in formulation science, aligning conceptually with UN 2030 Sustainable Development Goals.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100224"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic effect of kerosene, alumina nanoparticles, and surfactants on the rheological behavior of heavy crude oil","authors":"Luay Ahmed Khamees ,&nbsp;Ghassan H. Abdul-Majeed ,&nbsp;Ayad A. Alhaleem","doi":"10.1016/j.ctta.2025.100244","DOIUrl":"10.1016/j.ctta.2025.100244","url":null,"abstract":"<div><div>The rheological enhancement of heavy crude oils remains a critical challenge for the petroleum industry due to their inherently high viscosity and density. This study evaluates the performance of kerosene-based nanofluid systems in improving the flow behavior of heavy crude oil from the East Baghdad field. Five formulations were investigated: surfactant alone (SDBS), alumina (Al₂O₃) nanoparticles, kerosene, a binary blend of kerosene and nanoparticles, and a ternary nanofluid comprising kerosene, alumina nanoparticles, and SDBS. TGA, XRD, and AFM were used to determine the thermal stability, crystallinity and surface morphology of the alumina nanoparticles. Experiments were upgraded at a temperature of 20–75 °C and the ultrasonic-assisted dispersion treatment was done over a period of 15–60 min. The ternary nanofluid was the most tested system with the highest performance with a maximum viscosity reduction of 80 % and an increase in API gravity of 50 %. Such refinements show there is a great improvement in flowability and density properties of the crude. The findings demonstrate high-order synergistic relationships among surfactant, nanoparticles, and solvent under the stimulation of ultrasound, which provides a scalable and energy-efficient route towards heavy crude oil upgrading.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100244"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigating atmospheric implications for the reaction of ●OH with CH2=C(CH3)-CX3, X=(H,F): Perspective on future refrigerant","authors":"Cho Louis Akenji ,&nbsp;Olivier Holtomo ,&nbsp;Tabod Charles Tabod","doi":"10.1016/j.ctta.2025.100212","DOIUrl":"10.1016/j.ctta.2025.100212","url":null,"abstract":"<div><div>The Montreal protocol aimed at phasing out refrigerants with high global warming potentials (GWPs), high ozone depletion potential, and then expanding research in developing refrigerants that are more environmentally friendly. Therefore, the investigation of the atmospheric implications on the hydrofluoroolefins 2-methylpropene (MP) and 2-trifluoromethylpropene (tFMP) were done using computational means. These compounds have major applications as refrigerant. The thermochemistry of the process of removal was studied using the PW6B95/Def2-TZVP. This has resulted in the exothermic and spontaneous reactions of MP, tFMP with ^●OH radicals. The enthalpy and free energy of reactions as well as the bond dissociations show that the methyl group, -CH₃, easily releases the H-atom than the other sites of hydrogen abstraction. The kinetics of the said reactions were performed through the MPWB1K/Def2-QZVPP//Def2-TZVP method. The branching ratios of the reaction channels were studied and show that the H-abstraction from the =CH₂ contributes more to rate constant than the other sites containing H-atom. The latter was calculated over a temperature range of 200 – 400 K and was accurately fitted. The rate coefficient at 298 K and 1 atm yielded 9.28 × 10^-14 and 2.16 × 10^-13 cm³molecule^-1s^-1. These allowed to assess the atmospheric lifetimes of MP and tFMP, which gave 124.7 days and 53.6 days, respectively. Using the B3LYP/6-31 G (3df,p) level of theory, the radiative forcing efficiencies (REs) were estimated through the IR absorption cross section. The potential energy distribution (PED) of vibrational modes shows that RE is mainly obtained by the torsional vibration H-C-C-C for MP and the stretching of C-F bonds for tFMP. The global warming potentials (GWPs) of MP and tFMP, obtained using their atmospheric lifetimes and REs, yielded low values over the time horizon times 20, 100, and 500 years. The functional group -CF₃ showed lowering effect of GWP. The estimated photochemical ozone creation potential (POCP) are also low for both compounds indicating their very low contribution to ozone production in the troposphere. Therefore, MP and tFMP are both environmentally friendly compounds.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100212"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144892977","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermoplastic analysis of phases of cryoprotective solutions","authors":"O.I. Osetsky,&nbsp;T.M. Gurina","doi":"10.1016/j.ctta.2025.100230","DOIUrl":"10.1016/j.ctta.2025.100230","url":null,"abstract":"<div><div>A method for studying phases of frozen solutions by thermoplastic deformation has been tested. High efficiency of this approach has been demonstrated for polycrystalline matrices with liquid-phase layers between crystals. The exponential dependence of solution viscosity on temperature in these layers ensures high sensitivity of thermoplastic deformation to thermal effects associated with phase transformations in liquid fractions. The obtained data allow elucidating phase compositions of cryoprotective solutions around their vitrification temperatures. They prove a possibility of the existence of cluster particles in cryoprotective solutions based on both ice microcrystals and microcrystals of a cryoprotectant. This fact determines the principles of constructing complete phase diagrams of cryoprotective solutions, including areas of cluster phases of these two types.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100230"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145323885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of nanoparticle, microparticles and silica sand on CO2 and CH4 gas hydrates phase equilibria","authors":"Phakamile Ndlovu ,&nbsp;Saeideh Babaee ,&nbsp;Paramespri Naidoo","doi":"10.1016/j.ctta.2025.100217","DOIUrl":"10.1016/j.ctta.2025.100217","url":null,"abstract":"<div><div>Gas hydrates present significant potential for gas storage applications, particularly when various additives are employed to enhance their efficacy. With carbon dioxide (CO₂) gas hydrates the focus is on gas capture and storage in geological landforms while methane (CH₄) gas hydrates have been eye-marked for energy storage. To effectively utilize gas hydrates across various sectors, it is essential to understand the phase equilibrium conditions for each system, including those involving CH₄/CO₂ and various additives. Nanoparticles enhance the formation rate of gas hydrates and show promising potential for gas storage applications. In this study, phase equilibrium conditions of CO₂ and CH₄ hydrates in the presence of CuO and Al₂O₃ nanoparticles, graphene nanoplatelets, graphite powder, magnesium nitrate hexahydrate MgN₂O₆·6H₂O, ZnO microparticles, sodium dodecyl sulfate (SDS) and silica sand were measured, experimentally. The measured temperature and pressure conditions for CH₄ hydrate systems were 277.72 to 283.03 K and 4.907 to 7.77 MPa respectively. While for CO₂ hydrate systems, the measured temperature and pressure were 279.11 to 283.73 K and 3.395 to 5.52 MPa, respectively. Results showed that for both CH₄ and CO₂ hydrate systems, the nanoparticles and powders acted as the thermodynamic inhibitor by shifting the hydrate phase equilibrium to the higher pressure and lower temperature conditions, while they acted as the kinetic promotors by improving the rate of hydrate formation and decreasing the hydrate formation time. The silica sand acts as an inhibitor over a certain range as well as a promoter in the other end for the CO₂ and CH₄ systems.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100217"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145045377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A review on performance of refrigeration system using nano-refrigerant & nano-lubricant","authors":"Niraj N. Raja ,&nbsp;Avinash D. Khanderao","doi":"10.1016/j.ctta.2025.100222","DOIUrl":"10.1016/j.ctta.2025.100222","url":null,"abstract":"<div><div>The increasing demand for energy-efficient and eco-friendly refrigeration technologies has spurred research into nanofluids. Nano-refrigerant &amp; Nano-lubricant, as advanced nanofluids are revolutionizing the design and analysis of thermal engineering systems by enhancing thermo-physical and heat transfer properties of working fluids thereby improving the overall system performance. These nanofluids, formed by suspending nanoparticles in base fluids, can be directly used in vapor compression refrigeration systems without any modifications significantly boosting heat transfer in refrigeration and air-conditioning devices. The heat transfer performance of any thermal engineering system depends on critical properties such as the thermal conductivity and viscosity of the working fluid, which are ultimately influenced by the concentration and stability of nanoparticles in the base fluid.</div><div>This paper provides a comprehensive review of recent research on the performance of refrigeration and air conditioning systems through the application of various nano-refrigerants and nano-lubricants. It focuses on cooling capacity, coefficient of performance, and overall energy efficiency. Challenges such as nanoparticle stability, optimal concentration and system compatibility issues are also discussed. This study aims to promote energy-efficient and environmentally friendly nano-refrigerants &amp; nano-lubricants which hold significant promise for the next generation of sustainable refrigeration &amp; air-conditioning systems.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100222"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216571","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A study on the thermo-physical properties of EG/water-based nanofluids containing low and high concentrations of MgO nanoparticles","authors":"Nurul Izzati Akmal Muhamed Rafaizul ,&nbsp;Mohd Afzanizam Mohd Rosli ,&nbsp;Mohd Nurazzi Norizan ,&nbsp;Noor Aisyah Ahmad Shah ,&nbsp;Keat Khim Ong ,&nbsp;Intan Juliana Shamsudin ,&nbsp;Norherdawati Kasim ,&nbsp;Mohd Haizal Mohd Husin ,&nbsp;Norli Abdullah","doi":"10.1016/j.ctta.2025.100228","DOIUrl":"10.1016/j.ctta.2025.100228","url":null,"abstract":"<div><div>Nanofluids have gained significant attention for their enhanced thermophysical properties, making them suitable for high-performance cooling applications. This study investigates the thermal conductivity and stability of ethylene glycol (EG)/water-based nanofluids containing magnesium oxide (MgO) nanoparticles at low (0.02, 0.04, and 0.06 wt.%) and high (0.2, 0.4, and 0.6 wt.%) concentrations. MgO nanoparticles were synthesized via the sol-gel method and characterized using XRD, FTIR, SEM, and EDS analysis. Nanofluids were prepared using a two-step method with polyvinylpyrrolidone (PVP) as a stabilizing surfactant. UV–vis spectroscopy and visual observation were used to assess the colloidal stability over a 30-day period, while thermal conductivity and viscosity were measured at varying temperatures (25 °C, 40 °C, and 60 °C). The results demonstrate that thermal conductivity increased with both nanoparticle concentration and temperature, with a maximum enhancement of 40.51% observed at 0.6 wt.% and 60 °C. However, stability declined at higher concentrations, with notable sedimentation at and beyond 0.4 wt.%. The 0.2 wt.% sample exhibited the best balance between thermal enhancement and long-term stability. These findings suggest that MgO-EG/water nanofluids in the range of 0.2–0.4 wt.% offer optimal performance for thermal applications such as automotive coolants and photovoltaic thermal systems.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100228"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145325179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of (PDAN/n-TiO2) composites by in-situ 1,8-diaminophthalene polymerization for the adsorptive removal of molybdate anions","authors":"Ali Mahvashian ,&nbsp;Hossein Sid Kalal ,&nbsp;Zahra Shiri-Yekta ,&nbsp;Mohammad Taghiof","doi":"10.1016/j.ctta.2025.100235","DOIUrl":"10.1016/j.ctta.2025.100235","url":null,"abstract":"<div><div>In this study, nano-titanium dioxide(n-TiO₂) modified with poly(1,8-diaminophthalene)(PDAN) were employed for the removal of Mo(VI) ions from aqueous solutions. The synthesized adsorbent was characterized using X-ray diffraction (XRD), Fourier transform infrared (FTIR), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), and Thermal gravimetric analysis (TGA). Key parameters influencing the adsorption performance in the batch process, including pH, adsorbent dosage, temperature, and initial metal ion concentration, were investigated at different temperatures (26, 36, and 45 °C). According to the results, the optimal conditions were determined as follows: pH = 3.5, adsorbent dosage = 0.04 g, initial concentration = 4 mg/L, temperature = 26 °C, agitation speed = 180 rpm, and contact time = 5 h. Under these conditions, the maximum adsorption capacity was found to be 4.5369 mg/g. Various isotherms and error models were employed to identify the best-fitting isotherm model and to estimate the corresponding parameters. Among them, the Radke–Prausnitz isotherm model showed the highest agreement with the experimental data. The adsorption kinetics followed a pseudo-second-order (PSO) model. Thermodynamic analysis confirmed that the adsorption of Mo(VI) ions was spontaneous and endothermic. Furthermore, the effect of interfering ions under optimal conditions was studied. Desorption experiments at different concentrations were also conducted to evaluate the reusability of the adsorbent. Among the tested desorbing agents, ammonium acetate (CH₃COONH₄) demonstrated the highest desorption efficiency of approximately 36 % at an optimal concentration of 0.5 M.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100235"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412380","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption energy","authors":"Miguel Gonzalo Arenas-Quevedo,&nbsp;Jesús Gracia-Fadrique,&nbsp;José Luis López-Cervantes","doi":"10.1016/j.ctta.2025.100240","DOIUrl":"10.1016/j.ctta.2025.100240","url":null,"abstract":"","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100240"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145473678","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rice bran oil extraction with CO2-expanded acetone: kinetics modeling, and thermodynamics aspects","authors":"Mathayo Gervas Mathias ,&nbsp;Idzumi Okajima","doi":"10.1016/j.ctta.2025.100219","DOIUrl":"10.1016/j.ctta.2025.100219","url":null,"abstract":"<div><div>Mathematical modeling for process control, simulation, optimization, and equipment design is necessary to gain technological insights. This study compares kinetic models and emphasizes thermodynamic aspects of rice bran oil extraction with CO₂-expanded acetone. Analysis of extraction kinetic data shows that the modified Fick’s model is superior to Peleg’s model. A thermodynamic study demonstrates that adding CO₂ to acetone lowers the activation energy by 68 %. Moreover, the enthalpy, entropy, and Gibbs free energy changes for CO₂-expanded acetone extraction at 5.0 MPa, 25 °C, and a CO₂ mole fraction of 0.76 are determined to be 141.10 KJ/mol, 9.80 J/mol, and –2.90 KJ/mol, respectively, indicating that the rice bran oil extraction process is endothermic, irreversible, and spontaneous. These findings enhance the design and scale-up of efficient bio-oil extraction processes using CO₂-expanded acetone.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100219"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145019613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}