Journal of Molecular Liquids最新文献

{"title":"Surface activity, wettability, emulsification and antibacterial property of phosphate surfactants with short fluorocarbon chains prepared by one-pot technique","authors":"Zhexian Mao ,&nbsp;Rong Zhou ,&nbsp;Jiangyang Mei ,&nbsp;Jiuming Wang ,&nbsp;Junxi Xia ,&nbsp;Hongyu Jin ,&nbsp;Wang Zhong ,&nbsp;Yong Jin","doi":"10.1016/j.molliq.2026.129244","DOIUrl":"10.1016/j.molliq.2026.129244","url":null,"abstract":"<div><div>Phosphate surfactants with short fluorocarbon chains have attracted extensive attention due to their advantages of less toxicity, easy biodegradation and high thermal stability, which are suitable alternatives to long fluoroalkyl chain surfactants. The industrial mass production of phosphate surfactants usually uses the phosphorus pentoxide (P₂O₅) method together with one-pot technique, which is more environmentally friendly and has no by-products or purification required. Nevertheless, the products generated by the P₂O₅ method are usually mixtures of monoester and diester, and the such influence of phosphate monoester to diester ratios on the properties of phosphate surfactants with short fluorocarbon chains prepared based on all synthetic methods has not been systematically studied, which greatly restricts the large-scale industrialized production and application. Herein, a series of phosphate surfactants with short fluorocarbon chains (PF_nS_m) containing different ratios of monoester to diester were prepared using fluorinated alcohols with different fluorocarbon chain lengths (<em>n</em> = 2, 4, 6) and P₂O₅. The results showed that as the ratio of monoester to diester of PF₆S_m decreases, the surface activity, emulsification performance, wettability and antibacterial property of PF₆S_m will increase, but the critical micelle concentration (CMC) will decrease. The lowest surface tension of PF₆S_m can be reduced to 17.9 mN/m at a very low concentration (0.32 mM), and all of these surfactants exhibit good wettability on polytetrafluoroethylene (PTFE) plate and excellent emulsification performance for liquid paraffin. Interestingly, antibacterial property of PF₆S_m is positively affected to a certain extent as the ratio of monoester to diester decreases. The antibacterial rates can be significantly increased by 48.7 % and 25.2 % for <em>Escherichia coli</em> (<em>E. coli</em>) and <em>Staphylococcus aureus</em> (<em>S. aureus</em>), respectively. This enhancement is likely attributable to a stronger hydrophobic drive for penetrating the peptidoglycan layer and enhanced membrane penetration by enlarging membrane defects. This study provides valuable insights into the large-scale industrialized production and the development in future of phosphate surfactants with short fluorocarbon chains exhibiting lower toxicity.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129244"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923374","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":"Retraction notice to “Experimental and theoretical exploration of intermolecular interactions in butyl acrylate + benzene, + toluene, + o-xylene, + m-xylene, + p-xylene, and + mesitylene binary mixtures at ambient temperatures: Ultrasonic and viscometric methods” [J. Mol. Liq. 424 (2025) 127117]","authors":"Anil Kumar Nain","doi":"10.1016/j.molliq.2026.129375","DOIUrl":"10.1016/j.molliq.2026.129375","url":null,"abstract":"","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129375"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147421162","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":"Graphene oxide nanosheet as a nanocarrier for the PARP inhibitor NU1025: A DFT and molecular dynamics study","authors":"Fahime Alikhoshi ,&nbsp;Ali Arab ,&nbsp;Mehdi Sadeghi","doi":"10.1016/j.molliq.2025.129213","DOIUrl":"10.1016/j.molliq.2025.129213","url":null,"abstract":"<div><div>In this study, the interaction of the anticancer drug NU1025, a potent PARP inhibitor, with a graphene oxide nanosheet (GONS) as a potential nanocarrier was investigated using density functional theory (DFT) calculations. Comprehensive analyses were performed, including electronic properties, adsorption energies, thermodynamic parameters, UV–Vis spectroscopy, and atoms-in-molecules (AIM) analysis. The results revealed that complex A between NU1025 and GONS exhibited the highest stability with the adsorption energy of −72.42 kJ/mol. The hydrogen bonds performed between the drug and functional groups on the GONS surface were identified as key stabilizing factors. Moreover, changes in the UV–Vis spectrum after drug adsorption indicated effective interactions with the nanocarrier. Additionally, to assess the dynamic behavior of the drug in a biological environment, molecular dynamics (MD) computations were employed for the interaction between NU1025 and its biological target, the PARP1 protein with PDB ID: <span><span>5HA9</span><svg><path></path></svg></span>. Analysis of RMSD, RMSF, and radius of gyration (<em>R</em>_g) parameters confirmed the structural stability of the NU1025–protein complex during the simulation. Overall, the results demonstrate that NU1025 not only exhibits efficient interaction with the GONS nanocarrier but also retains stable binding to its target protein, indicating its promise for use in targeted drug delivery systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129213"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923508","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":"Interactions of phthalate plasticizers with model stratum corneum lipid matrix. Langmuir monolayer and X-ray diffraction studies","authors":"Marcin Broniatowski ,&nbsp;Konrad Langner ,&nbsp;Paweł Wydro","doi":"10.1016/j.molliq.2026.129235","DOIUrl":"10.1016/j.molliq.2026.129235","url":null,"abstract":"<div><div>Phthalic acid diesters are produced in megaton quantities and used as plasticizers in the production of PVC and other plastics. Di-(2-ethylhexyl) phthalate (DEHP) is the most typical representative of this group of compounds, produced in the largest quantities. However, this compound exhibits unacceptable toxicity and is being gradually replaced by other o-phthalic acid esters. One of the most important routes of phthalate entry into the body is through the dermal route. To effectively penetrate the skin, phthalates incorporate into the lipid matrix of the stratum corneum, disrupting its structure. In our project, we used ternary lipid Langmuir monolayers as a model of the stratum corneum lipid matrix and studied the interaction of seven commonly used phthalates with this model membrane. We investigated the effect of phthalates on the mechanical properties of the model membranes, their microscopic structure using Brewster angle microscopy, and their crystalline properties using the grazing incident X-ray diffraction technique. Our studies have shown that phthalates with highly branched 2-ethylhexyl and isobranched side chains negatively impact model membranes, causing their fluidization and disintegration. We did not observe these negative phenomena for o-phthalates with unbranched side chains; however, the length of these chains proved to be crucial. Studies have shown that unusual plasticizers, such as terephthalic acid esters or o-phthalates with cyclic substituents, can disrupt the crystalline structure of model membranes. In summary, a comprehensive model of the stratum corneum lipid matrix has been developed, which can be effectively used in the initial stages of research on xenobiotic penetration into the body via the dermal route.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129235"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923505","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":"Thermo- and pH-responsive phase separation behaviors of aqueous two-phase systems enabled by spiropyran-functionalized poly(ionic liquid)","authors":"Dongyang Li ,&nbsp;Ning Zhou ,&nbsp;Yuqing Chen ,&nbsp;Yuting Guo ,&nbsp;Zheng Huang ,&nbsp;Zhifeng Dai ,&nbsp;Xiaodong Huang ,&nbsp;Yubing Xiong","doi":"10.1016/j.molliq.2026.129240","DOIUrl":"10.1016/j.molliq.2026.129240","url":null,"abstract":"<div><div>Aqueous two-phase systems (ATPSs) represent an environmentally benign platform for liquid–liquid separation, yet precise and reversible control over their phase behavior remains underexplored. In this work, we design and construct a dual-responsive ATPS using poly(ionic liquid)s (PILs) functionalized with benzyl (Bn) and spiropyran (SP) groups via a facile post-synthetic modification strategy. The resulting system exhibits reversible switching between biphasic and monophasic states upon exposure to pH or thermal stimuli. Detailed investigations reveal that these transitions are governed by stimulus-induced changes in the hydration capacity and intermolecular interactions of PILs, modulated by SP isomerization and protonation processes. Furthermore, increasing the degree of Bn substitution enhances the hydrophobicity and promotes the phase separation, while acidic conditions or elevated temperatures favor the dissolution and suppress the phase segregation. This study not only demonstrates a versatile molecular design principle for responsive ATPSs but also opens new opportunities for tunable separation technologies, intelligent extraction, and stimuli-regulated delivery systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129240"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923082","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":"Nanoemulsions of citral coated with N-succinyl chitosan: a novel approach for treating skin wounds","authors":"Layla Schlichting ,&nbsp;Rodrigo H. Saatkamp ,&nbsp;Jonathan Paulo Agnes ,&nbsp;Alfeu Zanotto-Filho ,&nbsp;Giovana Carolina Bazzo ,&nbsp;Hellen Karine Stulzer ,&nbsp;Marta Elisa Rosso Dotto ,&nbsp;Alexandre Luis Parize","doi":"10.1016/j.molliq.2025.129181","DOIUrl":"10.1016/j.molliq.2025.129181","url":null,"abstract":"<div><div>Injured skin healing can be slow and complex due to the risk of infection and fluid loss. Topical formulations containing biocompatible matrices and active ingredients, such as citral, have garnered attention for wound treatment. However, natural products often exhibit low water solubility or instability. This study focuses on developing citral nanoemulsions (NECs) coated with N-succinyl chitosan (NSC) for the topical treatment of skin lesions. The modification of chitosan with succinic anhydride resulted in a 59 % degree of substitution and was successfully characterized through spectroscopic (FTIR and NMR) and thermal (DSC and TGA) analyses, confirming the anticipated structure. Both uncoated and polymer-coated nanoemulsions (NEs) remained stable for 90 days at room temperature. Microscopy images (TEM and AFM) confirmed that the systems maintained a rounded droplet-like structure even after coating. The AFM micrographs suggest a correlation between the polydispersity index (PDI) and the surface roughness observed for the coated nanoemulsions. Citral quantification using headspace solid-phase microextraction (HS-SPME) was successfully validated, revealing a content of approximately 2400 mg L⁻¹. Cytotoxicity studies with human embryonic kidney epithelial cells (HEK293) demonstrated cell viability exceeding 100 % after 24 h. Additionally, antibacterial activity against <em>S. aureus</em> and <em>P. aeruginosa</em> indicated a significant enhancement in the biological activity of encapsulated citral, particularly in the NE coated with N-succinyl chitosan (NEC@NSC). These findings highlight the potential of citral NEs coated with N-succinyl chitosan for the topical treatment of skin lesions, providing enhanced stability and biological activity.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129181"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923379","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":"Development and characterization of a polymeric nanocomposite based on hydroxyethyl cellulose with montmorillonite and bioactive glass nanostructures for bone regeneration","authors":"Daniel Moro Druzian ,&nbsp;Giovana Kolinski Cossettin Bonazza ,&nbsp;Alencar Kolinski Machado ,&nbsp;Yolice Patricia Moreno Ruiz ,&nbsp;Giovani Pavoski ,&nbsp;Jorge Alberto Soares Tenório ,&nbsp;Denise Crocce Romano Espinosa ,&nbsp;Rúbia Young Sun Zampiva ,&nbsp;Marco Rossi ,&nbsp;William Leonardo da Silva","doi":"10.1016/j.molliq.2026.129232","DOIUrl":"10.1016/j.molliq.2026.129232","url":null,"abstract":"<div><div>Objective: In this study, a novel polymeric nanocomposite (HEC@nMMT/nBV-nMgO) based on hydroxyethyl cellulose (HEC), and montmorillonite and bioactive glass nanostructures (nMMT/nBV-nMgO) as nanoreinforcement was developed. Methods: The HEC@nMMT/nBV-nMgO was developed using an in situ polymerization method followed by freeze-drying for bone regeneration and underwent extensive physical, chemical, mechanical, and biological evaluations. Results: CCRD 2² results indicated an optimal formulation of [HEC] = 1.50 w w⁻¹ and [nMMT/nBV-nMgO] = 0.12 w w⁻¹, aiming to balance mechanical strength and bioactivity. The incorporation of nMMT/nBV-nMgO into the HEC matrix provided enhanced mechanical strength (Young's modulus of 72.524 MPa) with a maximum elongation of 10.09 % based on the actual curve. The HEC@nMMT/nBV-nMgO was non-toxic to OFCOL II cells, increased alkaline phosphatase enzymatic activity during in vitro osteogenic differentiation, and exhibited a stable biodegradation profile of 65.70 % with the release of Si⁴⁺, Al²⁺, F⁻, Mg²⁺, Ca²⁺, Na⁺, K⁺, and PO₄³⁻ ions. Conclusions: The HEC@nMMT/nBV-nMgO provides a novel approach to improve mechanical reinforcement and osteogenic activity without compromising its structure or biocompatibility, making it a potential application for bone regeneration.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129232"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923380","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":"Thermal conductivity of graphene nanofluids via defect engineering: a computational approach","authors":"Gabriel J. Olguin-Orellana ,&nbsp;María B. Camarada ,&nbsp;German J. Soldano ,&nbsp;Jans Alzate-Morales ,&nbsp;Marcelo M. Mariscal","doi":"10.1016/j.molliq.2025.129220","DOIUrl":"10.1016/j.molliq.2025.129220","url":null,"abstract":"<div><div>We present a molecular dynamics study on the thermal conductivity (<span><math><mi>κ</mi></math></span>) of graphene-based nanofluids, examining monolayer (mG), bilayer (bG), and trilayer (tG) graphene immersed in liquid argon. At 300 K, pristine mG displayed the highest <span><math><mi>κ</mi></math></span> = 2700 W/mK, confirming its outstanding phonon transport capacity. Introducing 5% centralized vacancies (mG5C) reduced <span><math><mi>κ</mi></math></span> to 2257 W/mK, whereas decentralized defects (mG5D) caused a steeper decline to 2080 W/mK. The random-defect configuration (mG5R) exhibited an even stronger suppression, reaching only 1824 W/mK, which highlights the disruptive effect of stochastic defect topology on phonon propagation. Increasing the vacancy concentration to 15% further reduced the thermal response: <span><math><mi>κ</mi></math></span> dropped to 1847 W/mK for mG15C and to 1647 W/mK for mG15D. This systematic reduction demonstrates that both defect density and spatial distribution critically modulate phonon scattering. The same tendency was maintained throughout the 100–800 K range and was reproduced in the bG and tG models.</div><div>To elucidate the underlying mechanisms, we computed the vibrational density of states (VDOS) from velocity autocorrelation functions. Defective models exhibited the suppression of high-frequency phonon modes ( 50 THz) and an enhancement of low-frequency localized vibrations (<span><math><mo>&lt;</mo></math></span> 30 THz), indicating increased phonon scattering and confinement of vibrational modes. Radial distribution function (RDF) analysis revealed that centralized defects promote more ordered argon layering near the graphene surface, enhancing interfacial thermal coupling. In contrast, decentralized vacancies reduced this structural order and likely increased interfacial resistance.</div><div>These findings demonstrate that thermal conductivity in graphene nanofluids can be tuned through defect engineering, balancing intrinsic phonon transport with interfacial coupling. This provides valuable guidance for optimizing nanofluids in thermal management technologies.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129220"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923375","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":"Polyoxometalate-driven structural reorganization in PNIPAM-grafted tetronic® T1107: from micelles to vesicle-like morphologies","authors":"Ritika Bhattacharya ,&nbsp;Tushar Patel ,&nbsp;T. Nguyen ,&nbsp;Shin-ichi Yusa ,&nbsp;Vijay Patel ,&nbsp;Jigisha Parikh ,&nbsp;Debes Ray ,&nbsp;Vinod Aswal ,&nbsp;Mehul Khimani ,&nbsp;Paresh Parekh","doi":"10.1016/j.molliq.2025.129207","DOIUrl":"10.1016/j.molliq.2025.129207","url":null,"abstract":"<div><div>A novel pentablock copolymer, T1107–PNIPAM₁₇₁ (TN171), was synthesized by grafting thermoresponsive poly(<em>N</em>-isopropylacrylamide) (PNIPAM) onto both termini of Tetronic® T1107, a four-armed ethylene oxide–propylene oxide (EO–PO) star block copolymer, using atom transfer radical polymerization (ATRP). The thermal responsiveness of TN171 in aqueous media was investigated using UV–Visible spectroscopy, high-sensitivity differential scanning calorimetry (HSDSC), and ¹H NMR spectroscopy. A single cloud-point temperature (T_cloud ≈ 35 °C) was observed, corresponding to the cooperative dehydration of both PPO and PNIPAM segments. The conformational behavior and temperature-dependent self-assembly of the copolymers were explored via dynamic light scattering (DLS), small-angle neutron scattering (SANS), and transmission electron microscopy (TEM). While native T1107 showed a transition from unimers to spherical micelles with increasing temperature, accompanied by a shift from bimodal to unimodal size distributions, TN171 consistently displayed a unimodal profile across the studied temperature range. SANS measurements confirmed that TN171 largely remains in a unimeric or loosely aggregated state across the studied temperature range, suggesting that PNIPAM end-blocks significantly alter its assembly dynamics. Further, interactions of T1107 and its PNIPAM-grafted derivative, TN171, with Keggin-type polyoxometalates (POMs)—phosphotungstic acid (H₃PW₁₂O₄₀, PTA) and phosphomolybdic acid (H₃PMo₁₂O₄₀, PMA)—were systematically investigated using spectroscopic and scattering techniques. Compared to the native Tetronic® T1107, which forms conventional spherical micelles, and PNIPAM homopolymers, which exhibit simple coil–globule transitions, the TN171 displayed a markedly enhanced structural adaptability upon POM complexation. POMs preferentially associated with PPO domains in T1107 and with both PPO and PNIPAM segments in TN171 through synergistic chaotropic and hydrophobic effects, driving hierarchical reorganization into larger, low-density, vesicle-like assemblies. Among the two POMs, PTA induced more pronounced aggregation and curvature transitions than PMA, attributable to its higher polarizability and oxophilicity. Overall, the study demonstrates that PNIPAM functionalization modulates the self-assembly pathway of Tetronic® T1107 and that POM complexation offers a versatile strategy for constructing adaptive polymer–inorganic hybrid nanostructures of potential biomedical and nanotechnological relevance.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129207"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923376","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":"Mixture of zwitterionic sulfobetaine and anionic polyoxyethylenated sulfate derived from coconut oil: Difference in micellization behavior induced by glycerol and glycol","authors":"Jin Long Xu ,&nbsp;Zhao Hua Ren ,&nbsp;Ying Peng ,&nbsp;Yu Bai ,&nbsp;Zhou Wen Lu ,&nbsp;Wen Di Yang","doi":"10.1016/j.molliq.2025.129178","DOIUrl":"10.1016/j.molliq.2025.129178","url":null,"abstract":"<div><div>The micellization behavior of mixture of two coconut oil based surfactants (zwitterionic amidopropyl hydroxysultaine and anionic polyoxyethylenated sulfate) was investigated using three techniques of the surface tension, the conductivity and the fluorescence spectra in two aqueous solutions containing glycerol and glycol, and the effect of alcohol on the interaction between two surfactants was discussed. Some thermodynamic models (including the pseudophase separation model, the Clint's model, the Rubingh's model, etc.) were adopted to estimate the related micellization parameters. In presence of glycerol or glycol, the synergistic and nonideal interaction between two surfactants depends largely on the composition in bulk solution. The steric hindrance, electrostatic interaction between two surfactants and the hydration of molecular chain, etc. are used to account for the intermolecular behavior. Alcohols with different dielectric constants induce the change of cohesive energy density of bulk solution and then influence the conformation and the hydration behavior of surfactant molecule, consequently changing the micellization process. In comparison to the case of glycol, the presence of glycerol promotes the incorporation of zwitterionic surfactant into mixed micelle in solutions enriched in anionic surfactant and while the reverse tendency appears in other solutions. Consequently, the optimum mixing ratio is about 0.63 in presence of glycerol and while it is delayed to about 0.70 on adding glycol. The fluorescence probing also is adopted to discuss the micellization process based on the aggregation number and the pyrene 1:3 ratio. The excess free energy change indicates a spontaneous process of micellization and again confirms the more advantage in presence of glycerol relative to that in water-glycol. These findings are to understand the micellization process and further to provide some foundational data for the design of surfactant formulations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129178"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923381","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}