Journal of Molecular Liquids最新文献

{"title":"High-performance opto-chemical sensing with phenolsulfonphthalein-encapsulated mesoporous hierarchical zincite nanocomposite sol","authors":"Shumaila Islam ,&nbsp;Adil Alshoaibi ,&nbsp;Kawther Alamer ,&nbsp;Nada Al Taisan","doi":"10.1016/j.molliq.2025.127750","DOIUrl":"10.1016/j.molliq.2025.127750","url":null,"abstract":"<div><div>Zincite nanorods (ZNRs) are synthesized at a low temperature (80 °C) using the sol–gel method. Phenolsulfonphthalein (PR) dye is encapsulated in the ZNRs for dynamic pH sensing range (pH 12). The phenol red encapsulated zincite nanostructure (PR-ZNS) composite exhibited a hierarchically leaf petal-shaped structure, root mean square (RMS) roughness of approximately 1.9 nm, a crystallite size of around 18 nm, a pore size of ∼4.2 nm, and thermal stability up to 400 °C. The PR-ZNS revealed a pKa (negative log of the acid dissociation constant) value of 9.8 at 559 nm. The synthesized PR-ZNS is highly responsive, allowing for rapid naked-eye detection of pH changes of approximately 0.03 s in pH 12 through visible color shifts. Its fast color response time, stability, and no leaching traces make it ideal for quick and efficient pH sensing in various applications such as environmental monitoring, agriculture, and food science.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127750"},"PeriodicalIF":5.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942208","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":"Amine adsorption studies on α-antimonide phosphorous monolayer – A first-principles outlook","authors":"M. Vijay Balaji,&nbsp;V. Nagarajan,&nbsp;R. Chandiramouli","doi":"10.1016/j.molliq.2025.127758","DOIUrl":"10.1016/j.molliq.2025.127758","url":null,"abstract":"<div><div>In the present study, we investigated the adsorption behaviour of dimethylamine (DMA) and trimethylamine (TMA) molecules on the surface of monolayer α-antimonide phosphorous (α-SbP) using the density functional theory method. At first, the structural firmness of α-SbP monolayer is verified with the support of formation energy and phonon-bands-maps. Using band structure and projected density-of-states spectrum, we studied the electronic properties of α-SbP monolayer. The calculated band gap value of α-SbP (1.013 eV) reveals its semiconducting nature which can be utilized for many applications including chemical nanosensors. Based on the most significant parameters such as adsorption energy, relative band gap changes, and Mulliken charge analysis we studied the adsorption behaviour of DMA and TMA on α-SbP. Besides, the scope of adsorption energy is found to be −0.281 eV to −0.514 eV which supports the weak van der Waals interaction (physisorption) between α-SbP and amine molecules. Furthermore, the results reveal that optimum charges are transferred from target pollutants to the top site of α-SbP, which leads to maximizing the sensing response. From the results, we propose that α-SbP monolayer can be effectively utilized for sensing DMA and TMA molecules in the air environment.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127758"},"PeriodicalIF":5.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068306","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":"Improving sorghum growth under organic salt stress using SDS-AOT mixed micelle encapsulated indole-3-butyric acid","authors":"Shachi Tiwari ,&nbsp;Adesh Kumar ,&nbsp;Anirudh Srivastava","doi":"10.1016/j.molliq.2025.127754","DOIUrl":"10.1016/j.molliq.2025.127754","url":null,"abstract":"<div><div>This study investigated the interaction between indole-3-butyric acid (IBA) and mixed micelles composed of sodium dodecyl sulfate (SDS) and dioctyl sulfosuccinate sodium (AOT). Additionally, the potential application of these complexes in seed priming was explored. UV absorbance analysis revealed a hyperchromic effect and a red-shift (280–311 nm), indicating complex formation. Binding analysis demonstrated that IBA exhibited a higher affinity for mixed micelles than for individual SDS or AOT. A 1:1 stoichiometry suggested a stable interaction driven by hydrophobic forces and hydrogen bonding. Additionally, the mean occupancy (i) of IBA molecules per micelle was determined using exponential fitting. The results showed that decreasing the mole fraction of SDS (α_SDS) from 0.9 to 0.5 enhanced IBA encapsulation, improved its solubility and stability. At lower α_SDS (0.3–0.1), decreased i-values and an increase in the binding constant (K_b) suggested AOT-driven IBA interactions at the Stern layer, further enhancing stability. Docking studies predicted the highest binding affinity (−2.9 kcal/mol) for the IBA-SDS-AOT system, highlighting synergistic interactions. The IBA-AOT complex exhibited moderate binding affinity (−2.5 kcal/mol), while the IBA-SDS complex showed the weakest interaction (−2.1 kcal/mol). Seed priming with IBA-loaded mixed micelles improved sorghum germination, growth, and stress resilience under organic salt stress. Compared to IBA alone and water, priming with IBA-based mixed micelles increased emergence percentages by up to 70 % (at α_SDS 0.1). Growth parameters, including root and shoot length and biomass, improved significantly, with the highest increases observed at α_SDS 0.1 (80.11 %, 32.34 %, 76.02 %, and 33.35 %, respectively). Additionally, priming enhanced seed moisture content (25.92 % at α_SDS 0.1) and total chlorophyll levels, mitigating salt stress effects. Overall, SDS-AOT mixed micelles present an effective delivery system for hydrophobic bioactives like IBA, enhancing solubility, stability, and bioavailability. This micellar system offers a promising seed priming strategy to boost crop resilience and productivity under stress.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127754"},"PeriodicalIF":5.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068305","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":"Molecular dynamics simulations of the thermal conductivity enhancement of a propylene glycol nanofluid coolant","authors":"Liang Zhang,&nbsp;Taiyan Lu,&nbsp;Hongfa Liu,&nbsp;Hairui Wang,&nbsp;Hedong Xing,&nbsp;Yilin Kong,&nbsp;Yuyan Jing","doi":"10.1016/j.molliq.2025.127761","DOIUrl":"10.1016/j.molliq.2025.127761","url":null,"abstract":"<div><div>In this paper, the effects of adding nanoparticles on the heat transfer and microstructure of propylene glycol coolant were simulated by molecular dynamics method. The findings indicate a positive correlation between the water content of the system and the thermal conductivity of the propylene glycol–water coolant. After adding Au nanoparticles, the thermal conductivity of the coolant increased at all concentrations, with the maximum increase of 15.1 %. The adsorption layer on the surface of nanoparticles is the internal factor for improving the heat transfer performance of nanofluids. The adsorption layer on the surface of nanoparticles with different concentrations is layered, with the inner layer consisting of propylene glycol molecules and the outer layer consisting of a mixture of propylene glycol and water molecules. The maximum molecular water density is near r = 1.8 nm. The thermal conductivity of this nanofluid was positively correlated with the thermal conductivity of nanomaterial in the order of Cu &gt; Au &gt; Fe. Nanoparticles mainly affect the molecular number density distribution of the base liquid in the adsorption layer near the surface of particles. The higher the molecular number density of the base liquid in the adsorption layer, the higher the thermal conductivity of the nanofluid.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"433 ","pages":"Article 127761"},"PeriodicalIF":5.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070864","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":"Exploring the multifaceted potential of pyridine-2,6-dicarboxylic acid–methyl carbazate compounds: Crystallographic analysis, biological activity, theoretical insights, and environmental catalysis","authors":"Sangeedha Appusamy ,&nbsp;Kaviya Rajendran ,&nbsp;Raymond J. Butcher ,&nbsp;Thathan Premkumar ,&nbsp;Ponnusamy Kanchana","doi":"10.1016/j.molliq.2025.127759","DOIUrl":"10.1016/j.molliq.2025.127759","url":null,"abstract":"<div><div>Novel salts of pyridine-2,6-dicarboxylic acid (PD) with methyl carbazate (MCZ) in 1:1, 1:2, and 2:1 molar ratios—denoted as <strong>PM1</strong>, <strong>PM2</strong>, and <strong>PM3</strong>, respectively—were synthesized in a methanol–water solvent mixture. These salts were characterized through elemental analysis, FTIR, UV–vis, ¹H NMR, mass spectrometry, and TG–DTA. <strong>PM1</strong>, crystallized in the <em>P</em>2₁/<em>c</em> space group, was further analyzed using single-crystal X-ray diffraction, which revealed considerable O–H (24.8 %) and H–H (24.2 %) interactions, as identified through Hirshfeld surface analysis. Density functional theory calculations indicated narrow HOMO–LUMO energy gaps and favorable electronic properties. <em>In silico</em> absorption, distribution, metabolism, excretion, and toxicity analysis suggests that these salts may possess drug-like properties. Molecular docking studies supported strong binding affinities, particularly for <strong>PM1</strong>, with bacterial proteins from <em>Staphylococcus aureus</em> (PDB ID: 3KOR) and <em>Escherichia coli</em> (PDB ID: 5WEZ). Among the three salts, <strong>PM1</strong> demonstrated the most potent antibacterial activity against these pathogens, correlating with its highest antioxidant capacity in DPPH radical scavenging assays. The antibacterial results were consistent with the docking data, confirming <strong>PM1</strong> as the most effective antibacterial agent. The catalytic potential of these salts was further investigated by evaluating their ability to reduce toxic nitrophenol compounds, specifically <em>o</em>-nitrophenol and <em>p</em>-nitrophenol. <strong>PM1</strong> exhibited the highest catalytic efficiency in these reduction reactions, indicating its potential for environmental detoxification. Owing to its outstanding biological and catalytic performance, <strong>PM1</strong> is a promising candidate for both pharmaceutical and environmental applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127759"},"PeriodicalIF":5.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068309","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":"Theoretical predictions for the development of molecular glasses with quadratic nonlinear optical activity on the basis of azochromophores with various cyano-containing acceptors","authors":"Alina I. Levitskaya,&nbsp;Olga D. Fominykh,&nbsp;Marina Yu. Balakina","doi":"10.1016/j.molliq.2025.127763","DOIUrl":"10.1016/j.molliq.2025.127763","url":null,"abstract":"<div><div>A computational study of amorphous materials based on various azochromophores with cyano-containing acceptor moieties and bulky substituents in donors and acceptors is presented. The structure of azochromophores is optimized at B3LYP//6-31G(d) computational level in gas and chloroform; molecular static electric properties (dipole moment, average polarizability and first hyperpolarizability) of the chromophores are calculated by DFT at M06-2X//aug-cc-pVDZ level; the effect of the environment is accounted in the framework of PCM approach. The values of chromophores first hyperpolarizability, <em>β_tot</em>, are shown to correlate with the strength of the acceptor moiety; the effect of the solvent results in the 2.7 ÷ 3.2 times enhancement of <em>β_tot</em>, the maximal value is demonstrated by <strong>DEA(Et)-AB-TCV</strong> (the chromophore with ethyl-substituted diethylaniline donor and tricyanovinyl acceptor) – 1293 ⋅ 10⁻³⁰ esu in chloroform. Atomistic simulation of molecular glasses based on the studied chromophores in amorphous cell is performed with OPLS3e force field modified with ESP charges on chromophore atoms calculated at B3LYP//6-31G(d) level. For molecular materials formed by azochromophores with tricyanofuran (TCF) acceptor the calculated glass transition temperature is 450 and 488 K for <strong>DEA-AB-TCF</strong> and <strong>DEA-AB-TCF(CyPh)</strong>, respectively. Simulation in the applied electric field at poling temperature 500 K is performed with the field strength 300, 500 and 1000 V/μm; centric, P2, and acentric, &lt;cos³Θ&gt;, order parameters were estimated. The effective chromophores orientation in the material was demonstrated at the field strength 500 V/μm, P2 = 0.15 and &lt;cos³Θ&gt; = 0.25 being estimated for <strong>DEA-AB-TCF</strong>.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127763"},"PeriodicalIF":5.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068323","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":"Structure and dynamics of CO2 absorption in aqueous potassium lysinate solutions","authors":"Uttama Mukherjee ,&nbsp;Prabhat Prakash ,&nbsp;Arun Venkatnathan","doi":"10.1016/j.molliq.2025.127749","DOIUrl":"10.1016/j.molliq.2025.127749","url":null,"abstract":"<div><div>Aqueous amino acid salt (AAS) solutions are promising alternatives to conventional alkanolamines for CO₂ capture. In this work, we employ molecular dynamics simulations using a solvation and slab model to examine structure and dynamics of CO₂ absorption in aqueous LysK (potassium lysinate) solutions. The simulations focus on system density, inter-molecular interactions characterized from Radial Distribution Functions (RDFs), diffusion coefficients (D) and interfacial versus bulk absorption at varying temperature, water and CO₂ concentrations. The results from solvation model show that Lys⁻–CO₂ interactions increase as the aqueous LysK concentration, temperature and CO₂/LysK molar ratios decrease. CO₂ molecules interact favorably with the N1 site of the lysinate anion while CO₂-water interactions too play a competing role with N1-CO₂ interactions. D_CO2 decreases with increase in aqueous LysK concentrations for all temperatures and CO₂/LysK molar ratios. The molar absorption of CO₂ decreases with an increase in the concentration of aqueous LysK solution. An increase in CO₂ partial pressure in slab models and decrease in the concentration of aq. LysK solution leads to a higher molar ratio of CO₂ absorption.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127749"},"PeriodicalIF":5.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942153","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":"Maltoheptaose-based block copolymer nanoparticles containing magnesium phthalocyanine: Formulation, photodynamic activity, release kinetic, toxicity, and biodistribution","authors":"Lia Mallmann Mattiazzi ,&nbsp;Edileuza Pinto Teixeira ,&nbsp;Brenda Bopp Baptista ,&nbsp;Felix Alexandre Antunes Soares ,&nbsp;Marcell Valandro Soares ,&nbsp;Cristiane de Bona da Silva ,&nbsp;Hong Li ,&nbsp;Sami Halila ,&nbsp;Marcos Antonio Villetti ,&nbsp;Redouane Borsali","doi":"10.1016/j.molliq.2025.127737","DOIUrl":"10.1016/j.molliq.2025.127737","url":null,"abstract":"<div><div>Photodynamic therapy (PDT) has gained prominence in treating both neoplastic and non-neoplastic diseases due to the advent of new third-generation photosensitizers. This study focused on the creation of glyconanoparticles based on block copolymers (maltoheptaose-<em>b</em>-polystyrene and maltoheptaose-<em>b</em>-polymethylmethacrylate), encapsulating the photosensitizer magnesium phthalocyanine (MgPc), produced through a self-assembly process in a selected solvent mixture. The physicochemical characteristics of the polymeric micelles were analyzed, including their photodynamic efficacy, release kinetic profile, <em>in vivo</em> toxicity, impact on larval development, and biodistribution in <em>Caenorhabditis elegans</em> nematodes. The glyconanoparticles exhibited favorable physicochemical properties, with entrapment efficiency exceeding 96% and an estimated shelf life of three years. Moreover, both MH-<em>b</em>-PS@MgPc and MH-<em>b</em>-PMMA@MgPc nanocarriers demonstrated suitable singlet oxygen quantum yield values for PDT application, closely mirroring those of free MgPc. The drug release behavior highlighted the significance of the hydrophobic block’s nature within the core of polymeric micelles in influencing the sustained-release phase, indicating a preferential interaction of MgPc with polymethylmethacrylate over polystyrene. Additionally, at low concentrations, MH-<em>b</em>-PS@MgPc and MH-<em>b</em>-PMMA@MgPc were found to be non-lethal to <em>C. elegans</em>, and post-oral ingestion, they predominantly accumulated in the intestinal surrounding cells. Our findings underscore the potential of glyconanoparticles containing MgPc in advancing third-generation photosensitizers for PDT applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"433 ","pages":"Article 127737"},"PeriodicalIF":5.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144084139","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":"Fabricating the polysaccharides-based Micro-particles co-encapsulating the hydrophilic-hydrophobic vitamins (B9 and D3) using spray-dried pickering double emulsions: Assessment of multilayered microcapsules structure, retention stability, encapsulation efficiency, and in vitro release","authors":"Rabia Ramzan ,&nbsp;Zafarullah Muhammad ,&nbsp;Nazia Khalid ,&nbsp;Zhenglian Xue ,&nbsp;Fahao Shi ,&nbsp;Aysha Sameen ,&nbsp;Yaqin Dong ,&nbsp;Song Li ,&nbsp;Ana Chen","doi":"10.1016/j.molliq.2025.127753","DOIUrl":"10.1016/j.molliq.2025.127753","url":null,"abstract":"<div><div>Vitamin B₉ and D₃ deficiencies are becoming the primary concern worldwide due to poor bioavailability. Both vitamins exhibit sensitivity towards storage and processing conditions, which limit their use to develop functional products. This study developed co-encapsulation of Vit. B₉ and D₃ solid microcapsules using W₁-O-W₂ multiple Pickering emulsions, followed by spray drying. The study examined the effects of four polysaccharide-based gels (PBGs) calcium alginate, carboxymethylcellulose, hydroxypropyl methylcellulose, and guar gum—used as co-encapsulants for microcapsules. Key parameters analyzed included structural characteristics, encapsulation efficiency (EE), retention stability, and gastrointestinal simulation release of the microparticles. The electrical bonding of Vit. B₉ with chitosan in W₁ and multilayering capsule in emulsion caused the high encapsulation efficiency (92.4 ± 0.6 %) and Vit. D₃ 82.4 ± 0.1 %). Furthermore, adding PBGs into the outer aqueous phase improved the particle integrity (size 10–100 µm) and enhanced the retention efficiency (60.2 ± 1.5–73.4 ± 1.2 % (B₉), 76.4 ± 2.5–88.1 ± 1.5 % (D₃)) and EE of vitamins. Structural analysis, i.e., optical microscopy, XRD, and FTIR of dried microcapsules, demonstrated the successful entrapment of vitamins and <em>in vitro</em> control release of Vit. B₉ and D₃ mechanisms are conferring the protectiveness of W₁-O-W₂ against the gastrointestinal environment. The formulation comprising carboxymethylcellulose displayed a controlled release of vitamins under simulated gastric conditions (SS, SGJ) and the highest cumulative release (40.8 ± 1.3 % D₃ and 51.1 ± 1.6 % B₉) under simulated intestinal conditions (SIJ), with higher stability (55.8 ± 1.7 %Vit D₃ and 69.8 ± 2.0 % Vit B₉) at 25 °C up to 8 weeks. This study demonstrates that employing W₁-O-W₂ in conjunction with a spray drying technique for co-encapsulating lipophilic and hydrophilic components using PBGs as co-encapsulants may improve the physicochemical stability and bioavailability of the encapsulated entities.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127753"},"PeriodicalIF":5.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068308","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":"How the formation of ultra-soft microemulsions affects dynamical properties at different lengthscales","authors":"F. Malayil Kalathil ,&nbsp;M. Plazanet ,&nbsp;M.M. Koza ,&nbsp;P. Falus ,&nbsp;O. Czakkel ,&nbsp;P. Fouquet ,&nbsp;D. Horinek ,&nbsp;C. Alba-Simionesco ,&nbsp;I. Hoffmann","doi":"10.1016/j.molliq.2025.127684","DOIUrl":"10.1016/j.molliq.2025.127684","url":null,"abstract":"<div><div>The nanoscopic organization of liquid molecular mixtures has a major impact on their macroscopic properties, including solubilization, viscosity, and transport. Despite its importance in transport and reactivity modeling, the role of molecular dynamics in shaping these properties is still not well understood. This study focuses into the molecular dynamics of the ternary ethanol-octanol-water mixture, selected for its well-defined structure across critical point fluctuations, pre-Ouzo, and Ouzo phases, with organization occurring on a mesoscopic scale of a few nanometers. Using a combination of Neutron Scattering, NMR, rheology, and classical molecular simulations, we present a detailed description of molecular dynamics across diverse composition lines and structural domains. A subtle shift in individual dynamics marks the boundary of the monophasic meso-structured region, helping to identify the dynamic signature of the so-called Lifshitz line. Neutron Spin-Echo experiments reveal the collective nature of molecular dynamics, with a de Gennes narrowing effect slowing diffusion in the nano-structured octanol-rich region and a dramatic slowdown in droplet diffusion in the pre-Ouzo zone. The measurements eventually provide a characterization of the droplets lifetime, estimated here close to 20 nanoseconds.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127684"},"PeriodicalIF":5.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942156","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}