Chemical Thermodynamics and Thermal Analysis最新文献

{"title":"New model of brine viscosity in multicomponent systems, in the temperature range of 298.15 to 313.15 K","authors":"Andrés Soto-Bubert , Laura Spinelli , Claudio Suarez , Satheeshkumar Rajendran , Roberto Acevedo","doi":"10.1016/j.ctta.2025.100199","DOIUrl":"10.1016/j.ctta.2025.100199","url":null,"abstract":"<div><div>The present study proposes models to establish the viscosity of binary, ternary and higher order brines, using mathematical adjustments inspired by extended model of Jones-Dole, where the viscosity is dependent on the temperature and molality of the dissolved solute at atmospheric pressure. The binary systems in aqueous solutions under study are Potassium Fluoride (KF-H<sub>2</sub>O), Potassium Chloride (KCl-H<sub>2</sub>O)<sub>,</sub> Sodium Chloride (<span><math><mrow><mi>N</mi><mi>a</mi><mi>C</mi><mi>l</mi><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow></math></span>), Magnesium Sulphate (MgSO<sub>4<img></sub>H<sub>2</sub>O), Calcium Chloride (CaCl2-H2O), Magnesium Chloride</div><div>(<span><math><mrow><mi>M</mi><mi>g</mi><mi>C</mi><msub><mi>l</mi><mn>2</mn></msub><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow></math></span>) and Sodium Sulphate <span><math><mrow><mo>(</mo><mrow><mi>N</mi><msub><mi>a</mi><mn>2</mn></msub><mi>S</mi><msub><mi>O</mi><mn>4</mn></msub><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow><mo>)</mo></mrow></math></span>. In the ternary case, the models studied are <span><math><mrow><mi>K</mi><mi>C</mi><mi>l</mi><mo>−</mo><mi>N</mi><mi>a</mi><mi>C</mi><mi>l</mi><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow></math></span> and <span><math><mrow><mi>M</mi><mi>g</mi><mi>S</mi><msub><mi>O</mi><mn>4</mn></msub><mo>−</mo><mi>N</mi><mi>a</mi><mi>C</mi><mi>l</mi><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow></math></span> in the temperature range <span><math><mrow><mn>298.15</mn><mo>−</mo><mn>313.15</mn><mi>K</mi></mrow></math></span>. Viscosity models are made for binary systems, which allow the generation of ternary and higher order models incorporating couplings. A five-component model<sub>,</sub> <span><math><mrow><mo>(</mo><mrow><mi>K</mi><mi>C</mi><mi>l</mi><mo>−</mo><mi>M</mi><mi>g</mi><mi>S</mi><msub><mi>O</mi><mn>4</mn></msub><mo>−</mo><mi>N</mi><msub><mi>a</mi><mn>2</mn></msub><mi>S</mi><msub><mi>O</mi><mn>4</mn></msub><mo>−</mo><mi>N</mi><mi>a</mi><mi>C</mi><mi>l</mi><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow><mo>)</mo></mrow></math></span>is constructed showing reasonable fit with experimental data available for ideal cases (low concentrations). A general model for \"n\" components is proposed. It is possible to check the effectiveness and accuracy of these models, estimating their error expressed as %AAD and comparing their results with mathematical models reported in the literature such as those of Hazim Qiblawey (Jones Dole extended) and Laliberté used for such solutions. The proposed model can be extended to more than three components in continuous variable of composition and temperature, using experimental data reported in the literature. The proposed models allow to model the viscosities of the brines under study with a maximum error expressed as %AAD (average absolute deviation) of 2 % in all cases studied. In the ternary c","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"19 ","pages":"Article 100199"},"PeriodicalIF":0.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297504","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":"Additive single atom values for thermodynamics V: Lattice energies for ionic solids","authors":"Leslie Glasser","doi":"10.1016/j.ctta.2025.100208","DOIUrl":"10.1016/j.ctta.2025.100208","url":null,"abstract":"<div><div>Additive single Atom Sums provide a simple zero order predictive method for the values of standard thermodynamic quantities such as formula unit volumes, entropies, enthalpies, and so forth, relying on linear correlations between the predictions and their referenced values. However, no wide-ranging linear lattice energy correlation can be established for the general class of anhydrous inorganic solids. This situation arises partly from the fact that reference lattice energies, generally determined as the closing entry in Born-Haber-Fajans (BHF) thermochemical cycles, depend on the assumption of “constrained dissociation” which takes no account of covalencies and transitions to valence states during dissociation.</div><div>Linear correlations for selected groups, such as alkali halides and minerals, are established.</div><div>Lattice energies of hydrates of the referenced inorganic solids may be determined by the addition to the lattice energy of the parent ionic solid of 54.3 kJ mol^-1 per water molecule in the hydrated solid.</div><div>The Atom Sum lattice energies are compared with theoretical values for the coinage and alkali metal halides from both the VSAM method of von Szentpaly, and the Fukui method of Kaya, et al.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"19 ","pages":"Article 100208"},"PeriodicalIF":0.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144771903","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":"Production of bio-oil, physico-chemical and thermal analysis of degradation of pig fur biowaste","authors":"J.L. Chukwuneke ,&nbsp;O.C. Uyeri ,&nbsp;H.O. Orugba ,&nbsp;H.C. Olisakwe ,&nbsp;V.I. Okoro ,&nbsp;J.C. Okeke ,&nbsp;I.C. Egbuna","doi":"10.1016/j.ctta.2025.100193","DOIUrl":"10.1016/j.ctta.2025.100193","url":null,"abstract":"<div><div>This study looks into the potential of pig fur biowaste as a biomass source for renewable energy production using detailed characterisation, pyrolysis analysis, and kinetic studies. The effect of pyrolysis factors such as temperature and heating rate on bio-oil, biochar, and syngas production was investigated in a fixed bed reactor with readily available pig fur. The prepared materials were pyrolysed at 50 °C intervals between 300 and 600 °C. Thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), and proximate and ultimate analyses were all used to characterize pig fur biowaste. Proximate and ultimate analyses show that pig fur biowaste has a low moisture content of 7.97 % and a high volatile matter content of 73.10 %, indicating its suitability for efficient thermochemical processes. The ultimate analysis reveals a significant carbon content of 48.31 %, as well as relatively low nitrogen and sulfur levels, indicating that emissions during combustion are manageable. FTIR of the raw biomass identifies key functional groups such as alkanes, alkenes, and alcohols, while FTIR of the bio-oil highlights alcohols, alkanes, and aldehydes. Bio-oil has significantly higher heating values (HHV) of 22.31 MJ/kg, lower heating values (LHV) of 18.71 MJ/kg, and properties suitable for heavy oil applications, such as a density of 0.965 g/ml and kinematic viscosity of 6.4 cSt. Gas chromatography-mass spectrometry analysis of the bio-oil identifies several valuable compounds, including 24.9 % citral and 38.86 % 2,6-octadienal, indicating potential applications in the chemical, pharmaceutical, and biodiesel industries. Pyrolysis yields show that bio-oil production peaks at 450 °C, while bio-char decreases and syngas increases with higher temperatures. TGA identifies three degradation stages: dehydration, devolatilization, and char formation, with different temperatures influencing yield and degradation rates. Activation energy values from the Flynn-Wall-Ozawa (FWO) and Kissinger-Akahira-Sunose (KAS) methods range from 120.316 to 184.299 kJ/mol, indicating that biomass conversion requires moderate energy. This comprehensive analysis emphasises the viability of pig fur biowaste as a renewable energy resource, as well as its potential for pyrolysis to produce valuable bio-oil and biochar.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"19 ","pages":"Article 100193"},"PeriodicalIF":0.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947216","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":"Thermodynamics and adsorption behaviour of Sclerocarya birrea leaf extract as a potential green corrosion inhibitor for mild steel in a simulated seawater (3.5 % NaCl) environment","authors":"Phenyo Shathani,&nbsp;Enoch Nifise Ogunmuyiwa,&nbsp;Oluseyi Philip Oladijo,&nbsp;Babatunde Abiodun Obadele","doi":"10.1016/j.ctta.2025.100197","DOIUrl":"10.1016/j.ctta.2025.100197","url":null,"abstract":"<div><div>This study explores the thermodynamic behavior and adsorption mechanism of <em>Sclerocarya birrea</em> leaf extract as a sustainable corrosion inhibitor for mild steel in simulated seawater (3.5 % NaCl). Corrosion inhibition efficiency and corrosion rate were assessed using the weight-loss method over a temperature range of 303–323 K. Thermodynamic parameters such as activation energy (Ea), enthalpy (ΔH°), entropy (ΔS°), and Gibbs free energy (ΔG°) were calculated to evaluate the adsorption nature and spontaneity of the inhibition process. Adsorption isotherms (Langmuir, Temkin, and Freundlich) were applied to model the inhibitor-metal surface interactions. The results show that increasing extract concentration enhanced inhibition efficiency, while increasing the temperature reduced it, indicating a temperature-sensitive physisorption process. Inhibited samples exhibited Ea values below 80 kJ/mol and positive ΔH° values, confirming endothermic adsorption. ΔG° values ranged from -6.653 to -21.765 kJ/mol, consistent with spontaneous physical adsorption. Among the isotherm models evaluated, the Temkin isotherm best described the adsorption behavior (R² = 0.932 at 303 K). These findings demonstrate that <em>Sclerocarya birrea</em> extract offers a viable, eco-friendly approach to corrosion mitigation through thermodynamically favorable physisorption.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"19 ","pages":"Article 100197"},"PeriodicalIF":0.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144230316","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":"Solid-phase relations in the FeSe-Ga2Se3-Se system and thermodynamic investigation of the FeGa2Se4 compound and (FeSe)1-х(Ga2Se3)х solid solutions","authors":"Faik M. Mammadov ,&nbsp;Dunya M. Babanly ,&nbsp;Samira Z. Imamaliyeva ,&nbsp;Ilaha F. Huseynova ,&nbsp;Mykola V. Moroz ,&nbsp;Vusala A. Abbasova ,&nbsp;Ikhtiyar B. Bakhtiyarly ,&nbsp;Mahammad B. Babanly","doi":"10.1016/j.ctta.2025.100207","DOIUrl":"10.1016/j.ctta.2025.100207","url":null,"abstract":"<div><div>The iron-gallium chalcogenides are promising materials for application in sustainable energy. This work aimed to investigate the solid-phase relations in the Fe-Ga-Se system in the FeSe-Ga₂Se₃-Se compositions area and the thermodynamic properties of ternary phases. Based on the experimental results and using literature data on boundary systems, the diagram of solid-phase equilibria of the above pointed composition range at room temperature was constructed. It was obtained that the solid solutions based on Ga₂Se₃ and FeGa₂Se₄ are in stable tie-lines with elemental selenium.</div><div>For the thermodynamic study, the following reversible concentration cells (-) Fe(s.) | glycerol + KCl+FeCl₂ | (Fe in alloy) (+) were assembled and their electromotive forces (EMF) were measured between 300–450 K temperature interval.</div><div>The relative partial molar Gibbs energy, enthalpy, and entropy of iron in the alloys were calculated using the linear equations of the temperature dependences of the EMF in the various phase areas of the FeSe-Ga₂Se₃-Se system that were obtained from these EMF observations. The standard thermodynamic functions of formation and standard entropies of the FeGa₂Se₄ compound and (FeSe)_1-х(Ga₂Se₃)_х (<span><math><mover><mi>x</mi><mo>¯</mo></mover></math></span> = 0,55; 0,8; 0,9) solid solutions were computed from the given partial molar quantities using thermodynamic data for Ga₂Se₃ and the solid-phase equilibria diagram.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"19 ","pages":"Article 100207"},"PeriodicalIF":0.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144756710","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":"The role of lighter oil components on CO2-induced swelling and pressure decay dynamics under reservoir conditions","authors":"Bilal Zulfiqar ,&nbsp;Moh’d Amro ,&nbsp;Helmut Geistlinger","doi":"10.1016/j.ctta.2025.100204","DOIUrl":"10.1016/j.ctta.2025.100204","url":null,"abstract":"<div><div>CO₂ injection into geological formations is considered as technologically advanced and economically feasible approach that combines both enhanced oil recovery (EOR) and CO₂ sequestration. The composition of crude oil, in particular the distinction between its lighter and heavier components, plays an important role in controlling the essential physico-chemical properties such as volume increase, miscibility, solubility, density change, diffusion, interfacial tension, and their complex interrelationship. To the best of our knowledge, this is the first systematic study conducted to investigate the impact of lighter crude oil components on oil swelling phenomena and pressure decay dynamics in a CO₂-crude oil system at elevated pressures and temperatures encountered in reservoirs, using combined micro-CT-, pressure-decay experiments and modeling.</div><div>We proposed a conceptual model which assumes that the phenomena of CO₂-induced oil volume increase is controlled by the proportion of lighter components (C₁-C₁₀) in crude oil, and consistently explains the time dependence of the oil volume increase. Our micro-CT experimental results verify this model and demonstrate that the oil volume increases with an increase in the lighter components in crude oil. The thickness of the oil layer (volumetric increase) increased significantly from 1.8 mm to 10.2 mm by varying the lighter components in the oil from 20 wt % to 100 wt %. An ordered short-chain alkane-CO₂-alkane structure forms at the CO₂-crude oil interface through CO₂ binding bridges and increases the oil volume until the CO₂-crude oil system reaches partitioning equilibrium.</div><div>Concurrently, we conducted independent pressure decay analysis and evaluated key kinetic parameters for varying compositions of crude oil. With an increasing proportion of lighter components in the crude oil, we observed a significant increase in the concentration profile of dissolved CO₂ within the crude oil phase, and the partition equilibrium shifted toward higher dissolved CO₂ concentrations. The Henry constant markedly decreased from 11.3 to 2.4 as the percentage of lighter components in the crude oil increased from 20 wt % to 100 wt %. The diffusion coefficient remained nearly constant, i.e., insensitive to variations in the lighter crude oil components. From a broader perspective, our comprehensive study of crude oil swelling due to CO₂ injection has profound relevance in optimizing CO₂-EOR strategies and enhancing CO₂ sequestration efficiency.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"19 ","pages":"Article 100204"},"PeriodicalIF":0.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144614314","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":"Molecular simulations and FTIR spectroscopic studies on the hydration, dynamics, and dielectric properties of the aqueous potassium carbonate system at various temperatures from 278.15 K to 373.15 K","authors":"Ayoub Lahmidi,&nbsp;Sanaa Rabii,&nbsp;Soumia Chliyah,&nbsp;Samir Chtita,&nbsp;M’hammed El Kouali,&nbsp;Abdelkbir Errougui","doi":"10.1016/j.ctta.2025.100195","DOIUrl":"10.1016/j.ctta.2025.100195","url":null,"abstract":"<div><div>Potassium carbonate is widely used in various industries such as soap, glass production, and chemical processes due to its effectiveness in neutralizing acids as a strong base. Furthermore, computer simulations play a crucial role in understanding the structural and dynamic properties of electrolytic systems. In this work, the hydration structure and the dynamic and dielectric properties of K₂CO₃ ion pairs in aqueous medium were studied using molecular dynamics simulations. We employed the CHARMM36.FF force field combined with the TIP3P water model to simulate our system. The radial distribution function (RDF) was calculated to analyze the structural behavior of various ion pairs, while the dynamic and dielectric properties of this electrolytic system were assessed by simulating the self-diffusion coefficient and dielectric constant at temperatures ranging from 278.15 to 373.15 K. The obtained simulation results showed that temperature exerts disruptive effects due to thermal agitation, leading to an increase in kinetic energy. This increase promotes structural modifications in the distribution of hydrogen bonds and causes apparent changes in the transport and dielectric behaviors of this electrolytic system. Additionally, we compared and validated our structural results with Fourier-transform infrared (FTIR) spectroscopy data across the various vibrational modes of the K₂CO₃(aq) binary system at a concentration of 1.07 mol.kg^-1 and <em>T</em> = 298.15 K.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"19 ","pages":"Article 100195"},"PeriodicalIF":0.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144155178","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":"Physicochemical investigation of N-ethyl-2-pyrrolidone with ethanolamine and diethanolamine systems at different temperatures","authors":"Anjali Awasthi","doi":"10.1016/j.ctta.2025.100203","DOIUrl":"10.1016/j.ctta.2025.100203","url":null,"abstract":"<div><div>The physicochemical properties such as intermolecular free length <span><math><mrow><mo>(</mo><msub><mi>L</mi><mi>f</mi></msub><mo>)</mo></mrow></math></span>, Debye temperature <span><math><mrow><mo>(</mo><msub><mi>θ</mi><mi>D</mi></msub><mo>)</mo></mrow></math></span>, pseudo-Gruneisen parameter (<span><math><mrow><mstyle><mi>Γ</mi></mstyle><mo>)</mo></mrow></math></span>, isobaric thermal expansivity <span><math><mrow><mo>(</mo><mi>α</mi><mo>)</mo></mrow></math></span> and internal pressure <span><math><mrow><mo>(</mo><msub><mi>P</mi><mrow><mi>i</mi><mi>n</mi></mrow></msub><mo>)</mo></mrow></math></span> were estimated for binary mixtures of N-ethyl-2-pyrrolidone with ethanolamine and diethanolamine, over the entire composition range and at temperatures 293.15, 303.15, 313.15 and 323.15 K. The deviation in ultrasonic speed <span><math><mrow><mo>(</mo><mrow><mstyle><mi>Δ</mi></mstyle><mi>u</mi></mrow><mo>)</mo></mrow></math></span>, excess intermolecular free length <span><math><mrow><mo>(</mo><msubsup><mi>L</mi><mi>f</mi><mi>E</mi></msubsup><mo>)</mo></mrow></math></span>, excess acoustic impedance <span><math><mrow><mo>(</mo><msup><mi>Z</mi><mi>E</mi></msup><mo>)</mo></mrow></math></span>, excess Debye temperature <span><math><mrow><mo>(</mo><msubsup><mi>θ</mi><mi>D</mi><mi>E</mi></msubsup><mo>)</mo></mrow></math></span>, excess pseudo-Gruneisen parameter <span><math><mrow><mo>(</mo><msup><mstyle><mi>Γ</mi></mstyle><mi>E</mi></msup><mo>)</mo></mrow></math></span> and excess isobaric thermal expansivity <span><math><mrow><mo>(</mo><msup><mi>α</mi><mi>E</mi></msup></mrow></math></span>) were also calculated. The variations of these parameters with concentration and temperature were discussed to elucidate molecular interactions due to physical, chemical and structural effects between the unlike molecules of the binary system. Several theoretical models viz. Van Dael’s ideal mixing relation, Nomoto’s relation, Schaaffs’ Collision Factor Theory, Impedance relation and Junjie’s method were also used to estimate ultrasonic speeds of the binary mixtures.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"19 ","pages":"Article 100203"},"PeriodicalIF":0.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144569932","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":"Comparative analysis and design of novel organic inhibitors based on anhydride derivatives for corrosion protection: A theoretical study","authors":"Ali A. Naji,&nbsp;Hasan R. Obayes,&nbsp;Ali Abdullah Issa","doi":"10.1016/j.ctta.2025.100200","DOIUrl":"10.1016/j.ctta.2025.100200","url":null,"abstract":"<div><div>Theoretical chemistry is a modern and essential method and study tool for developing organic corrosion inhibitors. All theoretical calculations were conducted using Gaussian 09, Gauss view 6.0, and density function theory (DFT). This method saved money, effort, and time and expanded the path toward theoretical chemistry development, using the (B3LYP/6–311 G) as a basis set to find optimization and the frequency of compounds; thermodynamic calculations were carried out for all the resulting inhibitors. This study comprehensively evaluates critical electronic parameters to assess various organic compounds' stability and inhibition efficiency, specifically anhydrides derived from carboxylic acids. Compounds I-D, II-C, III-D, IV-A, and V-D were analyzed for energy gap (ΔE), ionization potential (I), electron affinity (A), hardness (η), softness (σ), electronegativity (χ), chemical potential (μ), and electrophilicity index (ω). The results reveal that compound IV-A demonstrates the most stable electronic structure and superior inhibition efficiency. Novel organic inhibitors were designed and synthesized by incorporating anhydride groups, leading to improved electronic properties for corrosion protection. Inhibition efficiency was evaluated theoretically and experimentally, showing varied outcomes influenced by molecular interactions and structural features. Thermodynamic analyses, including enthalpy, entropy, and Gibbs free energy, confirm the spontaneity and feasibility of the reactions. These findings establish a foundation for developing advanced corrosion inhibitors based on anhydride derivatives.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"19 ","pages":"Article 100200"},"PeriodicalIF":0.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270334","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":"Thermodynamic investigations on monomer and micellar interactions of promethazine/ondansetron with CTAB in aqueous solutions","authors":"S.D. Deosarkar ,&nbsp;R.T. Sawale ,&nbsp;H.N. Pawar ,&nbsp;Vijaykumar S. More","doi":"10.1016/j.ctta.2025.100210","DOIUrl":"10.1016/j.ctta.2025.100210","url":null,"abstract":"<div><div>This study investigated the volumetric and acoustic behavior of two antiemetic drugs, promethazine (PRH) and ondansetron hydrochloride (OSHD), in aqueous cetyltrimethylammonium bromide (CTAB) solutions. Apparent and partial molar volumes and compressibilities were calculated from experimental density and speed of sound data at 303.15 K and 0.101 MPa. Additionally, acoustic properties (isentropic compressibility, specific acoustic impedance, and relative association) and optical properties (refractive indices) were computed for these systems in both pre-micellar and post-micellar regions. Our findings indicate that the cationic surfactant CTAB significantly influences the drugs' hydration behavior via drug-surfactant interactions. Standard transfer volumes and compressibility results suggest that hydrophobic-hydrophobic interactions primarily dominate over ion-ion/ion-hydrophilic interactions between the drug and surfactant. The observation of the smallest partial molar volume and compressibility values, alongside large negative standard transfer properties for both drugs in the CMC region (0.0010 mol·kg⁻¹ CTAB), is indicative of binding interactions and the inclusion of PRH/OSHD drugs within the surfactant micelle. Furthermore, PRH demonstrates monomer-monomer, monomer-micellar, and mixed micellar interactions, whereas OSHD exhibits only monomer-monomer and monomer-micellar interactions with CTAB. Overall, the partial molar and standard transfer property data reveal that OSHD interacts more strongly with CTAB than PRH in aqueous solutions.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"19 ","pages":"Article 100210"},"PeriodicalIF":0.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144841310","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}