Journal of Molecular Liquids最新文献

{"title":"Bioinformatic and experimental approaches to uncover the bio-potential of Mercurialis annua extracts based on chemical constituents","authors":"Mehmet Veysi Cetiz ,&nbsp;Shakeel Ahmed ,&nbsp;Gokhan Zengin ,&nbsp;Kouadio Ibrahime Sinan ,&nbsp;Gizem Emre ,&nbsp;Katija Dolina ,&nbsp;Alina Kalyniukova ,&nbsp;Abdullahi Ibrahim Uba ,&nbsp;Ismail Koyuncu ,&nbsp;Ozgur Yuksekdag ,&nbsp;Meng-Yao Li","doi":"10.1016/j.molliq.2025.127390","DOIUrl":"10.1016/j.molliq.2025.127390","url":null,"abstract":"<div><div><em>Mercurialis annua</em> (<em>M. annua</em>) is a plant used traditionally in many parts of the world including Spain and Turkey. The present study was designed to investigate the biochemical composition and bioactive properties of <em>M. annua</em> extracts. <em>A</em>ntioxidant capacity was determined by DPPH, ABTS, CUPRAC, FRAP, PBD, and MCA assays, as well as the quantification of total phenolic content (TPC) and total flavonoid content (TFC). Neuroprotective enzymes inhibitory activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) and antidiabetic potential against tyrosinase, α-amylase and α-glucosidase were also evaluated. The LC-MS-Q-TOF metabolomic analysis of different extracts of <em>M. annua</em> revealed the presence of several important compounds such as quercetin, rutin, kaempferol derivatives, caffeic acid, chlorogenic acid, and ferulic acid. Ethanol extract showed the highest TPC (31.03 ± 1.67 mg GAE/g). The 70 % ethanol/water extract showed excellent antioxidant activity in all assays. Ethanol extract exhibited the highest inhibition against AChE (2.31 ± 0.04 mg GALAE/g) and similar activity against BChE. Ethanol extract demonstrated considerable cytotoxicity in cytotoxicity assays against various cancer cell lines with the lowest IC₅₀ values for breast (MDA-MB-231) and gastric cancer cells (HGC-27). Network pharmacology analysis was performed to identify biological pathways that could be modulated by these bioactive compounds. Computational analyses revealed strong binding affinities of <em>M. annua</em> compounds with proteins such as CDK4 and CDK2. These results support the use of these extracts in the development of therapeutic agents for neuroprotection, diabetic management, and cancer treatment.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127390"},"PeriodicalIF":5.3,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643889","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":"Higher-order super-compact scheme for three-dimensional heat transfer with nanofluid and conducting fins","authors":"Ashwani Punia,&nbsp;Rajendra K. Ray","doi":"10.1016/j.molliq.2025.127253","DOIUrl":"10.1016/j.molliq.2025.127253","url":null,"abstract":"&lt;div&gt;&lt;div&gt;This study presents a new higher-order super-compact (HOSC) finite difference scheme for analyzing enhanced heat transfer of three-dimensional (3D) nanofluid natural convection in a cubic cavity. The problem is motivated by the need for efficient numerical methods to analyze heat transfer enhancement in nanofluid-based systems. The novelty of this work lies in the extension of the higher-order super-compact finite difference scheme to examine the natural convection of nanofluid in the 3D cavity. This numerical approach achieves fourth-order spatial accuracy and second-order temporal accuracy. ‘Super-compact’ term signifies its efficiency, utilizing 19 grid points at the current time level &lt;span&gt;&lt;math&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;t&lt;/mi&gt;&lt;mi&gt;h&lt;/mi&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; time level) and just seven grid points at the subsequent time level &lt;span&gt;&lt;math&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;t&lt;/mi&gt;&lt;mi&gt;h&lt;/mi&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; time level) around which the finite difference discretization is made. The nanoparticle volume fraction is maintained up to 0.04 (4%) to ensure the mixture exhibits Newtonian behavior. The newly developed numerical scheme is validated by qualitative and quantitative comparisons with existing benchmark results. The scheme is then applied to investigate fluid flow and heat transfer phenomena in a Cu-water nanofluid-filled cavity over a range of Rayleigh numbers (&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;mo&gt;≤&lt;/mo&gt;&lt;mi&gt;R&lt;/mi&gt;&lt;mi&gt;a&lt;/mi&gt;&lt;mo&gt;≤&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;), considering &lt;span&gt;&lt;math&gt;&lt;mi&gt;R&lt;/mi&gt;&lt;mi&gt;a&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;, and 10&lt;sup&gt;5&lt;/sup&gt;, and nanoparticle volume fractions of &lt;span&gt;&lt;math&gt;&lt;mi&gt;ϕ&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;0.0&lt;/mn&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mn&gt;0.02&lt;/mn&gt;&lt;/math&gt;&lt;/span&gt;, and 0.04. In addition to introducing the new HOSC scheme for the convection of nanofluids, we examine two cases: the natural convection of nanofluid in a simple 3D cavity and a configuration incorporating two aluminum conducting fins on the heated wall to further enhance the heat transfer rate. Results are presented through isotherms, streamlines, local Nusselt numbers, and average Nusselt numbers for both the considered cases and compared their results. Present computed results reveal significant modifications in thermal performance due to the dual fin configuration. The incorporation of two conducting fins enhances the heat transfer rate by up to 88.9% at &lt;span&gt;&lt;math&gt;&lt;mi&gt;R&lt;/mi&gt;&lt;mi&gt;a&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;. However, the study also demonstrates that the addition of nanoparticles or conducting fins does not always lead to enhanced ","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127253"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143601171","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":"Enhanced continuous adsorption of silver ions using graphite oxide impregnated with zeolite LTA under high pressure and temperature conditions","authors":"Gabriel D. Reske ,&nbsp;Hercules A. Pereira ,&nbsp;Guilherme L. Dotto ,&nbsp;Fernanda De Castilhos","doi":"10.1016/j.molliq.2025.127380","DOIUrl":"10.1016/j.molliq.2025.127380","url":null,"abstract":"<div><div>This study explores the potential of zeolite-impregnated graphite oxide (GOIZ) as a highly efficient adsorbent for the continuous removal of silver ions (Ag(I)) under elevated temperature and pressure conditions in a fixed-bed column. Adsorption performance significantly improved at higher temperatures (100–200 °C), with the best results obtained at 200 °C and 25 MPa. Under these conditions, the maximum stoichiometric adsorption capacity reached 407 mg/g, a substantial increase compared to 47 mg/g under normal conditions (25 °C and 0.101 MPa). This improvement is attributed to enhanced activation of adsorption sites, reduced mass transfer resistance, and progressive desolvation of Ag(I) ions under elevated temperatures, as well as liquid compression effects at high pressure. Interestingly, only at 200 °C and 25 MPa pressure did play a synergistic role, likely due to conditions approaching the subcritical state of water, altering the interaction between adsorbent and adsorbate. Mathematical modeling using the Dose-Response model demonstrated superior predictive accuracy (R² ≥ 0.954) compared to the Thomas model, accurately describing Ag(I) adsorption behavior under varying experimental conditions. Mechanistic analysis revealed a adsorption process governed by redox reactions, where Ag⁺ ions were reduced to Ag⁰ on the adsorbent surface, electrostatic interactions between Ag⁺ ions and the negatively charged functional groups of GOIZ and cationic-exchange. The formation of Ag⁰ on the adsorbent surface was confirmed, with further adsorption hindered by the resulting silver layer. These findings underscore the exceptional capability of GOIZ for Ag(I) removal in wastewater treatment, particularly under extreme temperature and pressure conditions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127380"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628920","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":"Hydroquinone clathrates as hydrogen storage media: An analysis using Grand-Canonical Monte Carlo molecular simulation","authors":"Brais Rodríguez-García ,&nbsp;Germán Pérez-Sánchez ,&nbsp;Martín Pérez-Rodríguez ,&nbsp;Manuel M. Piñeiro","doi":"10.1016/j.molliq.2025.127366","DOIUrl":"10.1016/j.molliq.2025.127366","url":null,"abstract":"<div><div>Hydrates and clathrates have been suggested as potential gas separation and storage materials. For the case of hydrogen, previous results have evidenced that hydroquinone clathrates represent a feasible alternative for storage if compared to other options. The possibility of multiple clathrate cell occupation has been already demonstrated, so the key for a practical implementation of this solution is a detailed knowledge about the clathrate filling mechanism, and the upper occupancy limits. Identifying the optimal conditions required to enhance structure occupation, and the atomic scale nature of the inclusion process itself, leads to the possibility of increasing hydrogen volumetric storage capacity. In this study, the hydroquinone clathrate hydrogen filling process has been analyzed through atomistic Grand-Canonical Monte Carlo (GCMC) molecular simulations over a wide temperature and pressure range. The results obtained describe quantitatively the theoretical clathrate filling process, as well as the succession of multiple occupancy modes for the crystalline clathrate cells. The isotherms obtained have been correlated accurately using a mathematical model derived from the classical equation of Langmuir isotherms. The molecular simulation results presented describe the maximum hydrogen structural capacity, providing a valuable insight on the occurrence of multiple occupancy modes, a phenomenon not well described yet. The methodology used in this case can be extended to analyze hydrogen storage capacity inside other nanoporous materials.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127366"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620920","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":"On the autodissociation of water","authors":"Pedro P. Madeira","doi":"10.1016/j.molliq.2025.127329","DOIUrl":"10.1016/j.molliq.2025.127329","url":null,"abstract":"<div><div>When under the influence of pressure or temperature, water behaves differently compared to other liquids. One possible explanation for such unusual behaviour is that water consists of two main groups of molecules with different properties, whose proportions vary with pressure and temperature. If this is indeed the case, it would be reasonable to consider that its molecular origin results from water’s autodissociation.</div><div>In this study, I investigated water’s autodissociation, explicitly examining how experimental variables such as the presence of electrolytes and temperature affect it and the extent to which water ions influence surrounding molecules, particularly the properties of dissolved solutes. The pH electrode was the primary experimental technique, complemented by calorimetry and ultraviolet–visible spectroscopy.</div><div>The results suggest that due to its self-ionisation, water contains a fluctuating population of molecules that propagates over time, which causes water to exhibit acidic properties. It was also shown that the autodissociation of water, and therefore the spread of this fluctuating population of molecules, is intensified by the increased kinetic energy and is an exothermic process. Hence, it is possible to control its propagation and extent of influence, which was found to significantly impact the properties of dissolved solutes, including the ultraviolet–visible spectrum of 4-nitrophenol and the biological activity of laccase.</div><div>Thus, the experimental facts reported herein show that even at a concentration as low as one-tenth of a micromole per litre, water ions propagate and exert considerable influence on dissolved solutes, supporting the so-called conjecture of “two waters”. Moreover, the experimental facts strongly support the concept according to which water is an active matrix that plays an active role in the physicochemical properties of the dissolved substances.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127329"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620913","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":"How does the molar ratio between two anions affect the properties of surface active double salt ionic liquids (DSILs)?","authors":"Tomasz Rzemieniecki ,&nbsp;Damian K. Kaczmarek ,&nbsp;Witold Stachowiak ,&nbsp;Katarzyna Marcinkowska ,&nbsp;Michał Niemczak","doi":"10.1016/j.molliq.2025.127379","DOIUrl":"10.1016/j.molliq.2025.127379","url":null,"abstract":"<div><div>The strategy of mixing ionic liquids enables the formation of double salt ionic liquids (DSILs)—liquid systems consisting of three or more ions with tailored, beneficial properties that are crucial for designing new active chemical ingredients. In this study, we utilized this approach to obtain new DSILs containing a common surface active cation with a hexadecyl substituent and two anions derived from commonly used synthetic auxin herbicides—4-chloro-2-methylphenoxyacetic acid (MCPA) and 3,6-dichloro-2-methoxybenzoic acid (dicamba)—at varying molar ratios. Nuclear magnetic resonance analysis revealed significant chemical shift changes (up to 0.256 ppm for the methylene group in MCPA anion) which were linearly or exponentially dependent on the molar ratio of the DSIL counterparts, indicating specific, competitive interactions between the ions. The performed studies of physicochemical properties, including density, refractive index, and phase transition temperatures in most cases indicated a linear dependence of these properties on the molar ratio of the DSIL constituents. However, combining two surface-inactive anions unexpectedly enhanced surface activity of the analyzed systems. DSILs with molar ratios from 8:2 to 2:8 exhibited nearly 50 % lower critical micelle concentrations than their single-anion counterparts. This increase in surface activity was responsible for an almost twofold increase in the aquatic toxicity toward <em>Chlorella vulgaris</em>.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127379"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643887","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":"Enhancement of cold flowability of waxy crude oil using eco-friendly PPDs synthesized from stearic acid and lauric acid – Experimental, modelling, and mechanistic approach","authors":"Sampa Guin,&nbsp;Tarun Kumar Naiya","doi":"10.1016/j.molliq.2025.127363","DOIUrl":"10.1016/j.molliq.2025.127363","url":null,"abstract":"<div><div>Waxy crude oil suffers from several flow assurance issues due to wax deposition, which results in poor cold flowability and complex rheological behavior, particularly at lower temperatures. To address these problems, several costly non-biodegradable chemicals are used, which make the project unprofitable and non-environmentally. There are very few application studies on biodegradable PPDs in field crude oil, particularly in Indian field crude oil. So, present studies focus on the synthesis of novel biodegradable Polyethylene glycol-based fatty esters utilizing stearic acid (PEGS) and lauric acid (PEGL) and used as environmentally friendly pour point depressants (PPDs) to overcome wax deposition issue. Comparative impact and effectiveness of PEGS and PEGL on flow assurance were evaluated using pour point, wax deposition, DSC, and rheological investigations that included viscosity, yield stress, rheomalaxis, and viscoelastic characteristics. Due to differences in the chain lengths of synthesized PPDs, impacts were also dissimilar. The mechanism of interaction between PPDs and wax particles was also explored using XRD and microscopic analysis. At a minimum concentration of 600 ppm, the addition of PEGL and PEGS depress the pour point of waxy crude oil by 12 °C to 15 °C respectively. A substantial decrease in viscosity was observed (54 % to 76 % respectively for PEGL and PEGS addition) and yield stress decreased by more than 70 % at 30 °C. Rheological modeling analysis revealed a transition from Bingham plastic to shear-thinning Casson behavior after dosing with PEGS and PEGL. PEGS outperformed PEGL because of longer carbon chain that is better co-crystallized with wax crystals and prevents the wax crystallization process. Biodegradability and toxicity were tested using BOD (OECD 301) and toxicity test (OECD 203 Standard) and it was confirmed that the synthesized PPDS (PEGS and PEGL) both are biodegradable and nontoxic in nature. So, synthesized PPDs may be used as a cost-effective, environmentally friendly solution for addressing wax deposition problem for enhancing the cold flowability of waxy crude oil with a minimal dosage.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127363"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628921","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":"Solvent-dependent conformational transitions of poly- and oligo-oxyethylene under strong electric fields: Insights from molecular dynamics simulations","authors":"Šárka Dědičová,&nbsp;Jan Dočkal,&nbsp;Jan Jirsák,&nbsp;Filip Moučka","doi":"10.1016/j.molliq.2025.127362","DOIUrl":"10.1016/j.molliq.2025.127362","url":null,"abstract":"<div><div>During the fabrication of nonwoven nanotextiles by electrospinning, polymer solutions are subjected to intense external electric fields, especially near the tip of the Taylor cone, where electric field lines concentrate. Under such conditions, significant conformational changes in polymers can occur, influencing the properties of the resulting nanofibers. This study investigates the restructuring of oligo- and poly-oxyethylene chains of different lengths – from 1 to 32 monomer units – in response to strong electric fields in two solvents – water and methanol – using molecular dynamics simulations. The findings reveal that very short chains tend to arrange themselves perpendicularly to the applied electric field. However, as chain length increases, solvent-specific effects emerge, resulting in distinct behaviors in water versus methanol. In methanol, polymer coils are compressed in the direction of the electric field, whereas in water they are elongated parallel to the field leading to a prolate shape. We attribute this behavior to the disruption of multiple hydrogen bonds in the region where the polymer coils come into contact with the solvent. This disruption leads to an excess of donor sites from solvent molecules. In water, where there are relatively few unoccupied acceptor sites available, the donor centers remain unbound, prompting the solvent to favor prolate coil conformations with minimal hydrogen bond disruption. Conversely, in methanol, the excess donor centers readily bind to free acceptor sites on oxygen atoms, resulting in the conservation of the oblate shape of the polymer coil.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127362"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620912","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 and performance evaluation of an efficient nano-particle viscosity reducer for enhanced heavy oil recovery in Pingfangwang Oilfield","authors":"Wenxun Zhao ,&nbsp;Jingjing Liu ,&nbsp;Xianhua Gao ,&nbsp;Xuehong Qi ,&nbsp;Pan Wang ,&nbsp;Xiaoqiang Liu ,&nbsp;Yue Shi ,&nbsp;Qing You","doi":"10.1016/j.molliq.2025.127381","DOIUrl":"10.1016/j.molliq.2025.127381","url":null,"abstract":"<div><div>Unconventional resources, such as heavy oil, have become strategic alternatives to conventional reservoirs. The Pingfangwang Oilfield, a major heavy oil production site within the Shengli Oilfield in China, contains formation oil with a viscosity of 500–800 mPa·s, an oil recovery rate of 0.2–0.3 %, and a recovery factor of 20–30 %. Given the crude oil parameters and reservoir characteristics of the Pingfangwang Oilfield, this study developed a highly efficient active nano viscosity reducer. The active nano viscosity reducer exhibited a microscopic dispersion size of ∼20 nm, with a surface enriched with long-chain alkanes and polar amide groups. Laboratory results indicated that 0.3 wt% of the active nano viscosity reducer lowered the oil–water interfacial tension to 19.65 mN/m. After treatment, the water contact angle on the core surface ranged from 135.4° to 141.2°, thereby effectively enhancing interfacial activity. In comparison with conventional surfactants and commercial nanomaterials, the active nano viscosity reducer achieved an oil film stripping efficiency of &gt;90 %, and the viscosity reduction rate in the reservoir environment exceeded 90 %. To elucidate its viscosity reduction mechanism, a molecular simulation system was developed according to the composition of the heavy oil in the field, using GROMACS software. Simulations revealed the mechanism by which the active nano viscosity reducer reduced heavy oil viscosity. Specifically, the viscosity reducer molecules disrupted the stacking structure of asphaltene molecules, formed stronger hydrogen bonds, and effectively inserted themselves into the structure, thereby breaking the asphaltene network and lowering the viscosity. This study offered both theoretical foundation and technical support for the efficient development of heavy oil in the Pingfangwang Oilfield through the application of an active nano viscosity reducer and insights into its mechanism.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127381"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628916","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 potential of hydrogel adsorbents for antibiotic removal from water: A review","authors":"Priya Sharma ,&nbsp;Manish Sharma ,&nbsp;Deepti Nimesh ,&nbsp;Ragini Gupta","doi":"10.1016/j.molliq.2025.127383","DOIUrl":"10.1016/j.molliq.2025.127383","url":null,"abstract":"<div><div>The emergence of antibiotic resistance due to contaminated water has raised concerns because of their potential to disrupt the endocrine system and their persistence in aquatic environments, which pose risks to both aquatic life and human health, leading to various adverse effects on vital organs. This review focuses on the role of hydrogels as promising adsorbents for the removal of antibiotics from contaminated water through adsorption mechanisms. Hydrogels have gained considerable attention due to their remarkable properties, including high water retention capacity, porosity, biocompatibility, cost-effectiveness, and environmental sustainability and their ability to selectively adsorb antibiotics makes them a viable solution for mitigating pollution in water bodies. Additionally, the regenerative and reusable nature of hydrogels further enhances their applicability in wastewater treatment processes. The review compiles and analyzes recent research findings from 2020 to 2024, providing a comprehensive overview of hydrogel-based adsorption strategies for antibiotic removal. Various factors influencing adsorption efficiency, including hydrogel composition, surface modifications, environmental conditions, and antibiotic characteristics, are discussed in detail. Finally, the article addresses research challenges related to antibiotic removal and outlines future perspectives in tackling antibiotic pollution from water bodies and diminishing the harmful impacts of antibiotic contamination on aquatic ecosystems and human health.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127383"},"PeriodicalIF":5.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628995","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}