Journal of Molecular Liquids最新文献

{"title":"Ionic liquids at coronene surface: A computational study","authors":"Chockalingam Gopalakrishnan ,&nbsp;Mohandas Sanjay Kumar ,&nbsp;Nallasivam Giri Lakshman ,&nbsp;Muneerah Mogren Al-Mogren ,&nbsp;Piotr Żuchowski ,&nbsp;Majdi Hochlaf ,&nbsp;Muthuramalingam Prakash","doi":"10.1016/j.molliq.2025.127681","DOIUrl":"10.1016/j.molliq.2025.127681","url":null,"abstract":"<div><div>Small polyaromatic hydrocarbons (PAHs) are commonly used as graphene model surface. Here, we studied the interaction of various hydrophobic/hydrophilic ionic liquids (ILs) with coronene (COR) as graphene model surface. Various cations and anions within the IL pair were considered. To get insights on the structure, stability and spectral properties of IL@2D carbon surface, we performed diverse energetic, spectroscopic and bounding analyses. Computations show that the adsorption mechanism of ILs on COR surface is mainly driven by anions through non-covalent interactions (NCI) depending on their size and chemical composition. To explore the system’s dynamic behavior and entropy effects, we performed an <em>ab initio</em> molecular dynamics (AIMD) simulation, which revealed stable physisorption due to a balance of van der Waals interactions, electrostatic forces, and thermal motion. Interfacial interactions between COR surface and these ILs induce changes within the cation–anion pair interactions spanning at the COR surface, weakening of the uptake strength. Our findings are useful to identify and design new potential supercapacitor materials for energy storage applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127681"},"PeriodicalIF":5.3,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143912318","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":"Dye degradation, pathogen control, photocatalytic and antibacterial phenomena of green-synthesized ZnO-polypyrrole nanocomposites","authors":"Haewon Byeon ,&nbsp;J. Sunil","doi":"10.1016/j.molliq.2025.127683","DOIUrl":"10.1016/j.molliq.2025.127683","url":null,"abstract":"<div><div>The escalating pollution from textile and industrial wastewater necessitates the development of efficient methods for contaminant removal. This study investigates the catalytic and biological activities of biosynthesized zinc oxide (ZnO) nanoparticles (NPs) and their polypyrrole nanocomposites (ZnO-P). ZnO NPs were synthesized using <em>Eucalyptus teriticornis</em> leaf extract, while ZnO-P nanocomposites were prepared with varying polymer concentrations. The materials were characterized, and their photocatalytic efficiency was tested against Brilliant Blue and Crystal Violet dyes under sunlight. The ZnO-P composites demonstrated superior photocatalytic activity, achieving up to 97.01% degradation of dyes, attributed to enhanced charge separation and light absorption. The results confirmed that the antioxidant activity of the nanocomposites increased significantly. The antibacterial activity was also investigated, with the ZnO-PP nanocomposites showing enhanced inhibition of <em>S. aureus</em> and <em>E. coli</em>, surpassing the performance of ZnO NPs alone. The better performance is credited to the synergistic effects of Polypyrrole, which enhanced charge separation, extended light absorption, and improved interaction with bacterial membranes. These results suggest that ZnO-P nanocomposites are auspicious materials for wastewater treatment and antibacterial applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127683"},"PeriodicalIF":5.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143894498","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":"Optimizing photocatalysts based on substrate and dopant modifications coupled with use of oxidants for enhanced ciprofloxacin degradation","authors":"Nandana Chakinala ,&nbsp;Parag R. Gogate","doi":"10.1016/j.molliq.2025.127682","DOIUrl":"10.1016/j.molliq.2025.127682","url":null,"abstract":"<div><div>The current study focuses on the synthesis and evaluation of bimetallic silver-bismuth (Ag-Bi) catalysts impregnated on different photoactive semiconductor substrates, including titanium dioxide (TiO₂), graphitic carbon nitride (g-C₃N₄), and Cadmium sulfide (CdS), for the photocatalytic degradation of ciprofloxacin (CIP). Characterization of the catalysts was performed using UV–Vis, FTIR, and XRD techniques, offering insights into their structural and optical properties. Notably, the Ag-Bi modification on CdS as the semiconductor substrate demonstrated promising photocatalytic activity, achieving approximately 87 % degradation within 60 min under sunlight. The addition of oxidants such as H₂O₂ and KPS further enhanced the degradation rate, reaching approximately 93 % with a rate constant of 0.0291 min⁻¹, representing a 25 % improvement. Detailed radical scavenger experiments elucidated the significant contribution of oxidizing radicals to the degradation process. Additionally, toxicity assessment using <em>E. Coli</em> and <em>Staphylococcus Aures</em> bacterial strains unveiled a reduction in the inhibition zone, indicative of diminished toxicity in the treated effluent compared to the raw sample, thus affirming the efficacy of the photocatalytic treatment approach in mitigating harmful contaminants. Furthermore, the versatility of the catalyst was demonstrated through its efficacy in treating additional pharmaceutical compounds, such as tetracycline and amoxicillin with maximum removal of 66 % and 84 % respectively, under visible sunlight based irradiation. Overall, the current findings highlight the potential of Ag-Bi/CdS catalysts for efficient and environmentally benign treatment of pharmaceutical wastewater.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127682"},"PeriodicalIF":5.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907124","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 efficacy of WO3/xCeO2/PMS photocatalytic system for carbamazepine degradation: optimization of natural water parameters, toxicity assessment and degradation pathways","authors":"Ismail Hassan ,&nbsp;Ikhtiar Gul ,&nbsp;Saima Noreen ,&nbsp;Faiza Rehman ,&nbsp;Muhammad Zakria ,&nbsp;Saman Gul ,&nbsp;Murtaza Sayed","doi":"10.1016/j.molliq.2025.127686","DOIUrl":"10.1016/j.molliq.2025.127686","url":null,"abstract":"<div><div>This study investigates the synthesis of tungsten oxide with varying percentages of cerium oxide (WO₃/xCeO₂), produced via hydrothermal and precipitation methods, as potential photocatalysts for the degradation of carbamazepine (CBZ). EDX analysis confirmed the presence of W, Ce, and O in the synthesized WO₃/xCeO₂ composites. XRD and FTIR spectroscopy analyses indicated successful incorporation and interaction of CeO₂ with WO₃, confirming the formation of the desired WO₃/xCeO₂ structure. UV-DRS results demonstrated that band gap energy of CeO₂, WO₃ and WO₃/10 %CeO₂ were determined to be 2.79 eV, 2.29 eV and 2.22 eV, respectively. Notably, the WO₃/10 %CeO₂ composite exhibited superior generation of hydroxyl radicals (OH), as evidenced by PL analysis. This enhanced formation of ^•OH indicates improved charge separation and reduced recombination rates of photo-generated electron-hole pairs in WO₃/10 %CeO₂. The degradation efficiency of CBZ increased from 56.5 % (<em>k</em>_app = 0.012 min⁻¹) to 83.1 % (<em>k</em>_app = 0.025 min⁻¹) when WO₃/10 %CeO₂ was coupled with peroxymonosulfate (PMS) under UV light for 25 min. Additionally, various natural water operational parameters including water matrices, influence of naturally existing ions, initial CBZ concentration, and the pH effects were explored to enhance the practical applicability of WO₃/10 %CeO₂/PMS photocatalytic system. The degradation products of CBZ were analyzed using GC–MS, leading to the proposal of potential degradation pathways. Importantly, the formation of non-toxic degradation products at the end of the process highlights the effectiveness of this photocatalytic approach in mitigating environmental risks associated with pharmaceutical contaminants.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127686"},"PeriodicalIF":5.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899021","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":"Thermodynamics and transport properties of gabapentin, paracetamol, & albuterol in water","authors":"Ashok Chaudhary ,&nbsp;Bishnu Pandey ,&nbsp;Muskan Jalan,&nbsp;Shyam Prakash Khanal,&nbsp;Narayan Prasad Adhikari","doi":"10.1016/j.molliq.2025.127654","DOIUrl":"10.1016/j.molliq.2025.127654","url":null,"abstract":"<div><div>The solubility and dissolution rates of drugs are significantly influenced by factors such as solvation-free energy and diffusion coefficient, which are essential for understanding their transport and thermodynamic properties. In this study, we investigated the free energy and transport properties of various drug molecules using classical molecular dynamics simulations. The systems were modeled using the OPLS force field. Solvation-free energies for paracetamol, gabapentin, and albuterol in water (TIP3P &amp; TIP4P/2005 models) were computed at 310 K using thermodynamic integration (TI) and free energy perturbation (FEP) based methods across 21 coupling constant (<em>λ</em>) values. Additionally, solvent-accessible surface area (SASA) and hydrogen bond analyses provided further insights into the solvation behavior of these drugs. The diffusion coefficients were calculated using Einstein's and Darken's relations. The self-diffusion coefficients of the drugs and SPC/E water at 310 K showed good agreement with experimental data. Additionally, the shear viscosity of the drug-water solution has been studied using Einstein's relation. The structural properties of the system were analyzed using the radial distribution function (RDF) of different atomic pairs in solvent and solute. This work provides insights into the solvation and transport behavior of drug molecules, aiding in the understanding of their physicochemical properties.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127654"},"PeriodicalIF":5.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143895129","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":"Understanding the pH-responsive behaviour of alkylamine surfactants","authors":"Tom Stavert,&nbsp;Miguel Jorge","doi":"10.1016/j.molliq.2025.127656","DOIUrl":"10.1016/j.molliq.2025.127656","url":null,"abstract":"<div><div>Alkylamine surfactants exhibit interesting pH-responsive behaviour, which can be attributed to changes in the protonation state of the primary amine group. This behaviour is important to their use in a broad variety of applications, but it is challenging to isolate experimentally due to the need to add acid to control system pH. In this work, we achieve this by applying multi-scale computational modelling to study the self-assembly and phase behaviour of the alkylamine surfactant dodecylamine (DDA), validating our model against available experimental phase diagrams for DDA. Our results show that the degree of charge of the surfactant controls the delicate balance between hydrophilic/hydrophobic interactions and hence the interplay between self-assembly and solubility that is responsible for the rich phase behaviour observed in these systems. These findings have important implications as to how pH can be used to control the behaviour of alkylamine surfactants in various applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127656"},"PeriodicalIF":5.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904417","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":"Dispersion of multiferroic nanoparticles in a bent-core nematic liquid crystal: Experimental and theoretical study","authors":"Dhananjoy Mandal ,&nbsp;Yiwei Wang ,&nbsp;Supreet Kaur ,&nbsp;Golam Mohiuddin ,&nbsp;Apala Majumdar ,&nbsp;Aloka Sinha","doi":"10.1016/j.molliq.2025.127624","DOIUrl":"10.1016/j.molliq.2025.127624","url":null,"abstract":"<div><div>A novel nanocomposite system has been prepared by dispersing multiferroic bismuth ferrite nanoparticles (BiFeO₃) in a bent-core nematic liquid crystal (8-F-OH) that exhibits cybotactic clusters. Transition temperature, optical textures, order parameter (<em>S</em>_<em>m</em>), and dielectric spectroscopy experiments are performed in the doped system, and the results are compared with the pure one. The main experimental outcome is that the doped system has increased orientational order parameters, even though the cybotactic cluster size is reduced due to the incorporation of multiferroic BiFeO₃ nanoparticles. The transition temperature, as observed under a polarizing optical microscope, clearly indicates a reduction of <span><math><mn>1</mn><mo>−</mo><msup><mrow><mn>2</mn></mrow><mrow><mo>∘</mo></mrow></msup><mi>C</mi></math></span> in the doped system compared to the pure one, and we conjecture this is due to the disordering of the cybotactic cluster in the doped system. Based on the experimental findings, a Landau-de Gennes-type free energy model is developed. The model qualitatively explains the increased mean order parameter and the disordering of cybotactic clusters with increasing polarization value of nanoparticles. This is corroborated by experimental findings.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127624"},"PeriodicalIF":5.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068001","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":"Measurement of high-pressure properties for aqueous solutions of amines: Densities and isobaric heat capacities of 3-(methylamino)propylamine and 1-methylpiperazine binary mixtures","authors":"Yisel Pérez-Milian ,&nbsp;David Vega-Maza ,&nbsp;Juan D. Arroyave ,&nbsp;Fredy Vélez ,&nbsp;Xavier Paredes ,&nbsp;Alejandro Moreau","doi":"10.1016/j.molliq.2025.127685","DOIUrl":"10.1016/j.molliq.2025.127685","url":null,"abstract":"<div><div>The density and isobaric heat capacity of 3-(methylamino)propylamine (MAPA) + H₂O and 1-methylpiperazine (1-MPZ) + H₂O mixtures were measured using a vibrating tube densimeter and a flow calorimeter, respectively. Density measurements were carried out with a relative expanded uncertainty of 0.1 % (<em>k</em> = 2) over a wide range of temperatures (from 293.15 K to 393.15 K), pressure up to 100 MPa, and amine mass fractions of 0.1, 0.2, 0.3, and 0.4. Isobaric heat capacity experimental data was acquired with a relative expanded uncertainty better than 1 % (<em>k</em> = 2). These measurements reached pressures up to 25 MPa and temperatures from 293.15 K to 353.15 K, in the same amine mass fractions compositions. A modified Tammann-Tait empirical equation was used to develop density correlation as a function of temperature, pressure, and molality. Additionally, an empirical function of temperature and amine mass fraction was used to fit the isobaric heat capacity data. Both correlations showed good agreement with the experimental data of the aqueous amine solutions under study, within 0.1 % for density correlation and 1 % for isobaric heat capacity correlation. Compared to the limited experimental data found in literature, the deviations observed were smaller than the reported uncertainties.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127685"},"PeriodicalIF":5.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143898902","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":"Influence of lattice mismatch of nano-holed substrate on the crystallization of Lennard-Jones liquids","authors":"Xiaodong Su ,&nbsp;Huijun Zhang ,&nbsp;Shuming Peng ,&nbsp;Xiaosong Zhou ,&nbsp;Tingting Sui ,&nbsp;Chubin Wan ,&nbsp;Xin Ju","doi":"10.1016/j.molliq.2025.127673","DOIUrl":"10.1016/j.molliq.2025.127673","url":null,"abstract":"<div><div>Crystallization often occurs on the substrate and is influenced by the morphology of the surface. This study investigates the process of crystallization in Lennard-Jones liquids on lattice-mismatched substrates with a cylindrical hole, utilizing molecular dynamics simulation. By decreasing the value of <em>δ</em>, representing the difference in lattice constant between the substrate and the bulk crystal, various crystallization behaviors are observed and studied. More precisely, as <em>δ</em> drops progressively, the crystallization can be shown to have three distinct stages: I at <span><math><mo>−</mo><mn>0.03</mn><mo>&lt;</mo><mi>δ</mi><mo>≤</mo><mn>0</mn></math></span>, nucleation takes place inside the hole, and the crystalline nucleus then grows and spreads throughout the entire substrate, resulting in crystals dominated by the fcc structure; II at <span><math><mo>−</mo><mn>0.09</mn><mo>&lt;</mo><mi>δ</mi><mo>≤</mo><mo>−</mo><mn>0.03</mn></math></span>, nucleation occurs both inside and outside the hole, leading to the formation of a random hcp&amp;fcc structure; III at <span><math><mo>−</mo><mn>0.15</mn><mo>≤</mo><mi>δ</mi><mo>≤</mo><mo>−</mo><mn>0.09</mn></math></span>, nucleation begins outside the hole with random hcp&amp;fcc planes parallel to the surface of the substrate and then extends into the hole. The atoms in the crystalline layer directly above the pores are more ordered compared to the surrounding regions. Inside the cavities is a liquid layer about two particles thick, forming between the substrate and the resulting crystal to reduce the interfacial energy due to a significant mismatch. The results of our study demonstrate that using a substrate with a mismatched lattice and a nanoscale hole can lead to different crystallization processes and the formation of varied forms. This finding contributes to our understanding of crystallization and offers an atomic-level approach to designing the structure of crystals.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127673"},"PeriodicalIF":5.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143890631","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":"Efficient extraction of essential oil compounds from agarwood using low eutectic solvents assisted by molecular simulation","authors":"Xuehui Zhang ,&nbsp;Qing Sun ,&nbsp;Yuan Chen ,&nbsp;Yanju Lu ,&nbsp;Lu Li","doi":"10.1016/j.molliq.2025.127680","DOIUrl":"10.1016/j.molliq.2025.127680","url":null,"abstract":"<div><div>The characteristics of natural aromatic compounds have promoted the research of efficient extraction methods. In this study, quantum chemical (QC) calculation, molecular dynamics (MD) simulation and experimental verification were combined to solve the problems of low extraction rate and solvent pollution of agarwood essential oil, and the screening and extraction mechanism of green extractants were systematically analyzed. Based on the mechanism of ethanol extraction of the main components of agarwood essential oil, through QC calculation, extraction experiments and Fourier transform infrared spectroscopy (FT-IR), it was found that choline chloride:ethylene glycol (ChCl:EG) at 1: 4, T = 40 <em>°C</em>, under the condition of 8 h, the extraction rate reached 24.2 %, which was 226 % higher than that of traditional ethanol solvent, and maintained good stability in five reuse cycles. In addition, the extraction mechanism of the process was clarified. The hydroxyl group in ChCl:EG forms additional interaction sites with the oxygen atoms on the ring structure of the target compound, which enhances the hydrogen bond and van der Waals force, and significantly improves the selective dissolution of the target compound. The effects of different ChCl:EG ratios and temperatures on the extraction efficiency were evaluated by MD simulation. The results show that the effect of temperature on the interaction of the system is greater than that of the proportion, and ethylene glycol in Deep Eutectic Solvents (DES) plays a major role. This research provides new insights into the use of DES for green extraction of natural products and establishes a theoretical and experimental basis for future industrial applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127680"},"PeriodicalIF":5.3,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887534","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}