Journal of Molecular Liquids最新文献

{"title":"An insight into the effect of surface-active agents on the interfacial viscosity and stability of oil-in-water emulsions","authors":"Tofigh Salehnia ,&nbsp;Rafat Parsaei ,&nbsp;Masoud Riazi ,&nbsp;Yousef Kazemzadeh","doi":"10.1016/j.molliq.2025.127370","DOIUrl":"10.1016/j.molliq.2025.127370","url":null,"abstract":"<div><div>Emulsion formation is a common occurrence in oil production due to the presence of connate water in the reservoir and during various water-based enhanced oil recovery (EOR) methods. This study explores how the rheology of the water–oil interface, specifically interfacial viscosity, influences the stability of emulsions in the presence of surface-active materials. This parameter has been relatively overlooked in previous studies. The surface-active materials included CTAB as a cationic surfactant and CAPB as an amphoteric one and also monovalent and divalent salts commonly found in the Persian Gulf brine. Various tests were conducted to determine critical micelle concentration (CMC) by electrical conductivity method, interfacial tension (IFT) by pendant drop method, and interfacial viscosity by a rheometer. Furthermore, the emulsion stability was assessed by analyzing microscope images and investigating the changes in the oil droplet area over time. The results showed that the CMC of both surfactants is 300 ppm. When CTAB is dissolved in brine, its CMC is reduced to 200 ppm but CAPB showed no alteration. Also, monovalent salts had a more pronounced effect on reducing interfacial tension and enhancing emulsion stability for saturated synthetic oil compared to divalent salts. Moreover, adding high salinity brine to 25 ppm solution of CTAB decreased the IFT from 10 mN/m to 1 mN/m, while adding high salinity brine to 25 ppm solution of CAPB increased the IFT from 6 mN/m to 12 mN/m. Moreover, the interfacial viscosity at the interface of the two phases exhibited a strong dependence on the shear rate. In the presence of surfactant, the interfacial viscosity displayed shear thickening behavior and values less than 0.2 Pa·s·m were obtained, while in the presence of both surfactant and HPAM polymer, it exhibited shear thinning behavior. The presence of polymer increased the interfacial viscosity to more than 10 Pa·s·m, leading to improved emulsion stability. These results highlight the positive effect of the polymer as a stabilizer in emulsion systems. The findings from this research have several practical applications in the oil field, particularly in chemical enhanced oil recovery processes. These applications include the selection of suitable surfactants and polymers, optimization of brine formulation, and a deeper understanding of the relationship between interfacial viscosity and stability. This knowledge is essential for modifying emulsions to withstand the shear stresses typically encountered near the wellbore.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127370"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143609955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of Protium serratum fruit extract stabilized silver nanoparticles for the detection of iodine in solution and vapour phase","authors":"Rituparna Saha ,&nbsp;Subhojit Das ,&nbsp;Suresh Chandra Biswas ,&nbsp;Tarun Kumar Misra","doi":"10.1016/j.molliq.2025.127348","DOIUrl":"10.1016/j.molliq.2025.127348","url":null,"abstract":"<div><div>This study presents an eco-friendly benign method for synthesizing silver nanoparticles (AgNPs) using <em>Protium serratum</em> (Indian red pear, IRP) fruit extract as a reducing and stabilizing agent, with AgNO₃ serving as the metal precursor. The synthesis was completed in 60 min at 60 °C, demonstrating the potential for scalability for large-scale production. GC–MS and FT-IR spectroscopies were used to analyse the fruit extract, while UV–Vis spectroscopy, DLS, XRD, AFM, and TEM were used to characterize the synthesized IRP-AgNPs. The study confirmed the high crystallinity with an average crystallite size of 22 nm (XRD) and the particle size of 18.5 nm (TEM). The binding of phytochemicals to AgNPs was validated by Density Functional Theory (DFT) simulations. IRP-AgNPs were employed to quantify iodine in aqueous solutions using UV–Vis spectroscopy. The limits of linearity (LOL) and detection (LOD) have been found to be 0.241 mM and 0.032 mM, respectively. Additionally, paper-based test strips containing IRP-AgNPs have been fabricated to enable rapid visual iodine detection within 1 s through color change following exposure of the strips to iodine vapor. Furthermore, the solution-based method has successfully been used to detect iodine in spiked human blood serum, demonstrating its applicability in physiological environments and its potential utility in diagnosing iodine imbalance. To advancing sustainable nanotechnology, this green synthesis method emphasizes how natural resources can be used to create quick and affordable detection tools.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127348"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel liquid crystal star-shaped based coumarin: Synthesis, characterization, phase behaviors and photoluminescence studies with DFT analysis","authors":"AbdulKarim-Talaq Mohammad ,&nbsp;Hiba Adil Mahdi ,&nbsp;Mazin Auny Mahdi ,&nbsp;Wissam A. Ameen","doi":"10.1016/j.molliq.2025.127371","DOIUrl":"10.1016/j.molliq.2025.127371","url":null,"abstract":"<div><div>Two unconventional of symmetrical star-shaped molecules have been synthesized by employing 1,3,5-trihydroxybenzene (phloroglucinol) as a central core, which is connected to coumarin through ether flexible chain spacer. The molecular structure was fully characterized by Fourier transform infrared spectroscopy, nuclear magnetic resonance and elemental analysis. The phase transition and their thermal behaviors have been studied by combining differential scanning calorimetry, polarized optical microscopy. The analysis shows that the liquid crystal phase did not emerge in all synthesized star-shaped molecules. The absence of mesomorphic properties is confirmed in molecules with short spacer alkyl chains in both series. Moreover, nematic phase emergence was observed during the heating cycle. Physical properties such as Photo-Luminescence and decay lifetimes were also studied. These results indicate that an increase in the length of the carbon chain led to a significant effect on the Photo-Luminescence emission and delayed a decay time. The Density Functional Theory analysis confirms the star shape of molecules in the gas phase. Some molecules show significant dipole moment values, making them promising candidates for electrostatic field sensing applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127371"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628910","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design and characterization of novel hydrophobic eutectic solvents based on metal-extracting ligands","authors":"B. Bernicot ,&nbsp;G. Arrachart ,&nbsp;S. Dourdain ,&nbsp;N. Schaeffer ,&nbsp;G. Teixeira ,&nbsp;S. Pellet-Rostaing","doi":"10.1016/j.molliq.2025.127332","DOIUrl":"10.1016/j.molliq.2025.127332","url":null,"abstract":"<div><div>In the search for efficient and sustainable liquid–liquid extraction systems, some examples of hydrophobic deep eutectic solvents (HDES) recently emerged as promising alternatives due to their lower volatility, higher stability and extraction performances compared to conventional systems with organic diluents. However, the novelty of HDES has so far limited their study to a small number of systems, precluding further optimization and a deeper understanding. In the present study, we propose the design and full characterization of new non-ionic HDES using a combined experimental and simulation-based approach. These HDES are formulated with extractant molecules that are well known in the field of hydrometallurgy. Specifically, neutral extractants never explored in HDES, such as Tributyl phosphate (TBP), N,N′-dimethyl,N,N′-dioctylhexylethoxymalonamide (DMDOHEMA) or N,N,N′,N′ tetraoctyl diglycolamide (TODGA), were selected as Hydrogen Bond Acceptors (HBA), and associated with decanoic acid (DecA), as a Hydrogen Bond Donor (HBD). A detailed characterization study, using complementary techniques such as FT-IR spectroscopy, small angle X-rays scattering (SAXS) and molecular dynamics (MD), allowed us to elucidate the structural features and intermolecular interactions governing HDES formation. FT-IR and MD revealed quantitatively how the solvent properties are related to hydrogen bond interactions. MD results were successfully exploited to reproduce the experimental SAXS signals, which allowed for the accurate interpretation of the HDES structure. A physicochemical characterization study was further applied to demonstrate the possible application of these HDES as media for liquid–liquid extraction.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127332"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143637579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solution calorimetry as a method for estimation of enthalpy of mixing of binary mixtures","authors":"Ilnaz T. Rakipov,&nbsp;Artem A. Petrov,&nbsp;Ekaterina A. Titova,&nbsp;Aydar A. Akhmadiyarov","doi":"10.1016/j.molliq.2025.127330","DOIUrl":"10.1016/j.molliq.2025.127330","url":null,"abstract":"<div><div>The work is devoted to developing an approach for estimating the enthalpy of mixing using the classical dissolution calorimetry at infinite dilution method at 298.15 K. The approach is based on the solution enthalpies of binary mixtures (A₁A₂) and their pure (A₁ and A₂) components in an inert solvent (S) medium at infinite dilution. Two systems, n-heptane– chloroform and acetone–chloroform, with different proportions of components, were used to test the proposed approach. The solution enthalpies were measured for the studied binary mixtures in a cyclohexane medium at infinite dilution at 298.15 K. It has been found that the obtained values of mixing enthalpies obtained using the proposed approach are comparable to those reported in the literature values within the measurement error. This approach has considerable perspectives for the determination of mixing enthalpies of more complex systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127330"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620918","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Impact of brine chemistry on viscoelastic properties and geochemical interactions of low salinity polymer at rock-brine interfaces","authors":"Intisar K. Al-Busaidi ,&nbsp;Rashid S. Al-Maamari ,&nbsp;Mahvash Karimi ,&nbsp;Dawoud Al Mahrouqi ,&nbsp;Hassina Al Hinai","doi":"10.1016/j.molliq.2025.127372","DOIUrl":"10.1016/j.molliq.2025.127372","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Recently, numerous studies have evaluated the efficacy of low salinity polymer (LSP) flooding in sandstone oil reservoirs; however, literature review revealed that the effects of brine chemistry on polymer viscoelasticity, and the subsequent impact on LSP flooding performance need to be clarified. To achieve that, the geochemical interactions of polymer with the rock surface at different brine chemistries and their effects on polymer adsorption and viscosity loss need to be considered. Therefore, the present study aims to investigate the impact of brine chemistry on polymer viscoelasticity, and ion exchange reactions with Boise sandstone cores. A multidimensional experimental approach, including frequency sweep measurements of HPAM polymer solutions at various brine chemistries was employed. Additionally, IC and ICP analyses were conducted for equilibrated brine with Boise rock. Moreover, single-phase displacement experiments were performed to study polymer adsorption and viscosity loss, with effluent analysis carried out using IC and TOC. The results revealed that polymer solutions with low divalent cation (Ca&lt;sup&gt;2+&lt;/sup&gt; or Mg&lt;sup&gt;2+&lt;/sup&gt;) concentrations (2 mM) exhibited longer relaxation times (up to 12 s&lt;sup&gt;−1&lt;/sup&gt;), indicating higher elasticity. However, as the cation concentration increased from 4 mM to 14 mM, the polymer structure stabilized, and additional Ca&lt;sup&gt;2+&lt;/sup&gt; or Mg&lt;sup&gt;2+&lt;/sup&gt; caused a smaller change in relaxation time (decreasing from 1.33 s&lt;sup&gt;−1&lt;/sup&gt; to 0.56 s&lt;sup&gt;−1&lt;/sup&gt;), and consequently, in viscoelasticity. Additionally, salinity had a stronger effect on HPAM polymer viscoelasticity than specific brine composition, with the charge-screening effect from salt concentration being the primary driver of relaxation time reduction. Similarly, the ionic composition of formation brine had minimal impact on the geochemical reactions of Boise rock with or without polymer, except when Ca&lt;sup&gt;2+&lt;/sup&gt; and Mg&lt;sup&gt;2+&lt;/sup&gt; were absent. Moreover, the presence of polymer in the brine was found to affect ion exchange reactions, equilibration processes, and extend the stabilization time during flooding experiments, emphasizing the importance of considering polymer behavior in fluid-rock interactions. Furthermore, the salinity of the makeup brine, rather than polymer concentration, primarily influenced adsorption behavior and injectivity by controlling polymer-rock interactions. Both high salinity polymer (HSP) (5459 ppm) and LSP (545.9 ppm) showed a similar 20 % of viscosity degradation, with delays in viscosity recovery due to polymer adsorption in HSP and salinity changes in LSP, and final degradation driven by increased divalent cation concentration in the water chemistry. These findings emphasize the importance of optimizing polymer formulations based on brine chemistry, managing the salinity of injection water and the presence of divalent cations, and understanding geochemical interactions and flow dynamics to enha","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127372"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620826","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A DFT-based study on CFBP: Structural, solvent spectroscopic analysis and ligand protein interaction with the antipsychotic characteristics","authors":"Lakshmishri Sekar ,&nbsp;T. Jayavarthanan ,&nbsp;Kumaran Manogaran ,&nbsp;Periandy Sengeny ,&nbsp;V.S.K. Venkatachalapathy ,&nbsp;S. Soundhariya ,&nbsp;T. Sivaranjani ,&nbsp;Stevan Armaković","doi":"10.1016/j.molliq.2025.127361","DOIUrl":"10.1016/j.molliq.2025.127361","url":null,"abstract":"<div><div>This study employs density functional theory (DFT) to investigate the structural, spectroscopic, and pharmacological properties of 4-chloro-4′-fluoro butyrophenone (CFBP). Using the B3LYP method with a 6–311++G(d,p) basis set, we optimized the molecular geometry and analyzed vibrational frequencies. Experimental and theoretical Fourier-transform infrared (FTIR), Raman, and nuclear magnetic resonance (NMR) spectra show strong agreement, validating the computational models. Mulliken population analysis and molecular electrostatic potential mapping reveal charge distribution and reactive sites. Natural bond orbital (NBO) analysis highlights charge delocalization and stabilization energies. HOMO-LUMO gap, UV–Vis spectral transitions, and ADMET profiling confirm the molecule’s electronic and pharmacokinetic properties. Molecular docking studies reveal a binding energy of −5.1 kcal/mol, suggesting strong ligand–protein interaction with potential antipsychotic activity. These findings establish CFBP as a promising candidate for therapeutic applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127361"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620827","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"HPLC/MALDI-TOF-MS characterization and nutraceutical potential of Seriphedium quettense extracts: A polarity directed solvent extraction and antioxidant kinetics","authors":"Mehwish Shah ,&nbsp;Zheng Linyan ,&nbsp;Muhammad Qasim ,&nbsp;Yemawaysh Zewdie ,&nbsp;Liping Qiu ,&nbsp;Muhammad Ayaz","doi":"10.1016/j.molliq.2025.127349","DOIUrl":"10.1016/j.molliq.2025.127349","url":null,"abstract":"<div><h3>Background</h3><div><em>Seriphedium quettense (S. quettense</em>) is traditionally used against various diseases and is rich in bioactive metabolities Although this plant has several known ethnomedicinal uses, its polarity-guided fingerprinting with kinetic modelling and biological evaluations are not yet been reported.</div></div><div><h3>Materials and Methods</h3><div>In this study, we performed polarity-directed extraction of fractions from <em>S. quettense</em> and samples were subjected to HPLC/MALDI-TOF MS analysis, total phenolic and flavonoids contents (TPC/TFC) following standard procedures. Furhter, we elucidated the inhibitory potentials of samples towards various oxidants, free radicals, microbial strains, and cancer cell lines to assess their potential use in nutraceuticals.</div></div><div><h3>Results</h3><div>Considerable amount of phenolic acids such as gallic acid (GA) and citric acid (CA) were found in the MeOH extract (0.5 and 16 µg/mg GA equivalent respectively). Moreover, flavonoids such as QU were abundantly found in the ethyl acetate (EA) extract (1.9 µg/mg QE equivalent). Highest TFC was found in EA and CL extracts (130.46 and 81.08 µg QE/mg respectively), while the highest TPC was observed in MeOH + WT extract (108.67 µg GA/mg). Extracts rich in phenolic acids revealed strong antioxidant capacity. In particular, the MeOH extract showed high activity (IC₅₀ = 5.48 µg/mL) in diphenylpicryl hydrazine (DPPH) free-radical scavenging assays. The MeOH + EtOH and MeOH + WT extracts exhibited considerable antibacterial activity against <em>Pseudomonas aeruginosa</em> and <em>Bacillus subtilis</em> (IC₅₀ = 11.1 and 11 µg/mL, respectively)<em>.</em> The extracts also demonstrated in vitro cytotoxicity against the HeLa cervical cancer cell line, with the NH extract demonstrating a high activity of IC₅₀ = 14.29 µg/mL. The CL extract demonstrated significant antifungal activity (DIZ = 11 ± 0.03) against <em>Mucor</em> species. The hemocompatibility results revealed that all extracts were safe. The structural-bioactivity relationship showed neuroprotective and anti-aging activity of the combination of different classes of phytochemicals in these extracts.</div></div><div><h3>Conclusions</h3><div>Our findings indicate that <em>S. quettense</em> plant extracts contain bioactive secondary metabolites which might contribute towards the pharmacological potentials of the plant. Further detailed studies are required to elucidate the molecular mechanism of these results and its potential applications in nutraceutical sector.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127349"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research progress on extraction of flavonoids with deep eutectic solvents from natural products","authors":"Hailin Ran ,&nbsp;Hui Li ,&nbsp;Danli Peng ,&nbsp;Yiru Hou ,&nbsp;Yongmei Jiang ,&nbsp;Juxiang Kuang ,&nbsp;Anjun Wang ,&nbsp;Xin Zhang ,&nbsp;Gang Wang","doi":"10.1016/j.molliq.2025.127356","DOIUrl":"10.1016/j.molliq.2025.127356","url":null,"abstract":"<div><h3>Abstract</h3><div>Flavonoid compounds are abundant in natural products and have attracted enduring interest from medical researchers worldwide due to their diverse biological activities, which studies have demonstrated to provide therapeutic benefits for various conditions, including cardiovascular diseases, cancer, and nervous system disorders. Consequently, the extraction of flavonoids from natural sources has become a major research priority. This review provides an overview of the application of Deep eutectic solvents (DESs) in flavonoid extraction, along with key factors influencing extraction efficiency. Furthermore, this research progress on the mechanisms behind the recovery and extraction of flavonoids using DESs. The results of the study provide theoretical basis for the further development and utilization of flavonoids extraction by DESs.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127356"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analytical expression for Poisson’s equation in relation to a bispherical pore and examination of influence of the pore wall’s concave and convex structure on the EDL capacitance curve","authors":"Samaneh Safdaar,&nbsp;Ezzat Keshavarzi","doi":"10.1016/j.molliq.2025.127365","DOIUrl":"10.1016/j.molliq.2025.127365","url":null,"abstract":"<div><div>The effects of the convex and concave walls of a bispherical pore of a porous electrode of an EDL supercapacitor on the amount of capacitance have been investigated. The classical density functional theory in the framework of the primitive model, PM has been used. Also, the analytical solution for Poisson’s equation has been presented. The different accumulation of ions at the pore’s concave (outer) and convex (inner) walls leads to varying charge storage values and, consequently, the amount of EDL capacitance. The entropy effect causes the counterion accumulation at the concave wall to be greater than that at the convex wall; however, the energy effect, which is imposed by the electrode potential, effects on that. The amount of counterion adsorption directly affects the wall’s EDL capacitance, which has been thoroughly investigated for both concave and convex walls. Our results indicate that the concave wall’s capacitance is always larger than the convex wall’s. Finally, the effect of ion size and electrolyte concentration on the value of capacitance has also been studied; results show a camel-bell curve transition with concentration.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127365"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143637578","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}