Journal of Molecular Liquids最新文献_第9页

Synthesis and characterization of pyridinium-based dicationic ionic liquid and its application in corrosion mitigation of 6061Al-10(vol%) SiC(p) composite in 0.05M HCl 吡啶基定向离子液体的合成、表征及其在0.05M HCl中6061Al-10(vol%) SiC(p)复合材料缓蚀中的应用

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-07-05 DOI: 10.1016/j.molliq.2025.128098

Namitha Kedimar , Padmalatha Rao , Suma A. Rao

{"title":"Synthesis and characterization of pyridinium-based dicationic ionic liquid and its application in corrosion mitigation of 6061Al-10(vol%) SiC(p) composite in 0.05M HCl","authors":"Namitha Kedimar , Padmalatha Rao , Suma A. Rao","doi":"10.1016/j.molliq.2025.128098","DOIUrl":"10.1016/j.molliq.2025.128098","url":null,"abstract":"<div><div>In the present investigation, a novel ionic liquid, 4,4′-(hydrazine-1,2-diylidenebis(methanylylidene))bis(1-(2,3-dihydroxypropyl)pyridin-1-ium) chloride (HMP), was synthesized and comprehensively characterized. The electrochemical performance of HMP as a corrosion inhibitor for 6061Al–10 vol% SiC metal matrix composite (6061Al-CM) was evaluated in 0.05M HCl solution. Electrochemical measurements revealed that HMP exhibited a maximum inhibition efficiency of 94 % at 303 K. The compound functioned as a mixed-type inhibitor, predominantly undergoing physisorption, and obeyed the Langmuir adsorption isotherm. Surface morphological analysis using scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), and atomic force microscopy (AFM) confirmed the formation of a protective inhibitor film on the composite surface. Furthermore, quantum chemical calculations based on density functional theory (DFT) provided insights into the electronic properties of HMP and its adsorption behavior on the metal surface.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128098"},"PeriodicalIF":5.3,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144579754","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}

引用次数: 0

A thermodynamic approach towards the phase separation phenomena and micellization of tetronic 701 and tetronic 90R4 in aqueous solutions 双离子701和双离子90R4在水溶液中相分离现象和胶束化的热力学研究

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-07-05 DOI: 10.1016/j.molliq.2025.128092

Dipali Roy , Bappaditya Naskar , Tanushree Bala

{"title":"A thermodynamic approach towards the phase separation phenomena and micellization of tetronic 701 and tetronic 90R4 in aqueous solutions","authors":"Dipali Roy , Bappaditya Naskar , Tanushree Bala","doi":"10.1016/j.molliq.2025.128092","DOIUrl":"10.1016/j.molliq.2025.128092","url":null,"abstract":"<div><div>Tetronics are X-shaped multi-stimuli responsive (pH- and temperature-sensitive) block copolymers made of poly ethylene oxide (PEO) and poly propylene oxide (PPO) blocks joined by a central ethylenediamine group. In this work, temperature and pH dependent micellization behaviour and phase separation phenomena have been studied with two Tetronics: Tetronic 701 having normal sequence and Tetronic 90R4 with a reverse sequence. The first one shows a single cloud point across all concentrations under investigation, whereas the second one shows double cloud points in the concentration range of 10–90 mM in acidic, normal and basic pH. In acidic pH, the core ethylene diamine group of both the copolymers remain in di-protonated structure, making them more hydrophilic, hence impeding the formation of micelles. The evaluation of the energetics of micellization and clouding phenomena have revealed that position of PPO and PEO w.r.t. central diamine moiety and the PPO/PEO content-ratio in Tetronics can affect these phenomena significantly. The enthalpy-entropy compensation plots for both processes are found to be linear. DLS has been used to evaluate the micellar diameters of the copolymers in the solution. A comprehensive analysis of the energetics behind the micellization and the clouding phenomena of Tetronics will facilitate their application in different fields.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128092"},"PeriodicalIF":5.3,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587565","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}

引用次数: 0

Coupled influence of thermo diffusion and Brownian motion on bioconvection in Prandtl nanofluids across curved geometries 热扩散和布朗运动对普朗特纳米流体中生物对流的耦合影响

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-07-04 DOI: 10.1016/j.molliq.2025.128087

Amar B. Patil , Vishwambhar S. Patil

{"title":"Coupled influence of thermo diffusion and Brownian motion on bioconvection in Prandtl nanofluids across curved geometries","authors":"Amar B. Patil , Vishwambhar S. Patil","doi":"10.1016/j.molliq.2025.128087","DOIUrl":"10.1016/j.molliq.2025.128087","url":null,"abstract":"<div><div>This paper explores the innovative synergy between magnetohydrodynamics (MHD) and bioconvection in the flow dynamics of Prandtl nanofluids over curved surfaces. By introducing these coupled phenomena, the study uncovers a new realm of heat and mass transfer enhancement mechanisms that are uniquely applicable to advanced thermal systems. Curved interfaces play a pivotal role in the dynamics of nanofluid flow, particularly in systems where non-planar geometries are inherent, such as biological membranes, microchannel networks, or industrial heat exchangers. Partial differential equations numerically represent the study considering the curved surface's deformation vortices. The shooting method and the fourth-order Runge-Kutta approach are used to numerically solve the governing equations once they have been converted into ordinary differential equations via similarity transformations. MATLAB simulations are then utilized to evaluate the temperature, concentration, velocity, and bioconvective fields. The influence of MHD modifies fluid flow and heat distribution by the induced magnetic field, leading to alterations in the velocity profile and thermal boundary layer, ultimately enhancing heat dissipation efficiency. Simultaneously, bioconvection driven by buoyancy forces within the fluid medium creates intricate particle movements that redistribute the concentration of nanoparticles, directly influencing the system's thermal conductivity. Therefore, the study demonstrates that a synergistic increase in thermo diffusion and Brownian motion parameters leads to a peak enhancement of heat and mass transfer rates by up to 38 % and 42 %, respectively, compared to the flat plate scenario. In addition, higher Peclet numbers and microorganism density are found to amplify bioconvective cell accumulation near the surface, thickening the microorganism concentration layer.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128087"},"PeriodicalIF":5.3,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144579756","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}

引用次数: 0

The interactions between imidazolyl ionic liquids and electrolyte additives in lithium metal batteries: a theoretical study 咪唑基离子液体与锂金属电池电解质添加剂相互作用的理论研究

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-07-04 DOI: 10.1016/j.molliq.2025.128061

Rongde Sun , Jiaxin Tang , Chengren Li , Nan Zhou , Chen Wang , Haoxin Xue , Shizhen Lin , Changjun Peng , Honglai Liu , Shaoze Zhang

引用次数: 0

Deuterium reinforced liquid crystals - synthesis and photochemical stability of deuterium labelled cyano-oligophenyls 氘增强液晶。氘标记的氰基低聚苯基的合成和光化学稳定性

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-07-04 DOI: 10.1016/j.molliq.2025.128096

Marta Żak, Jakub Herman, Przemysław Kula

引用次数: 0

High-entropy electrolytes for low-temperature zinc-ion hybrid capacitors 低温锌离子混合电容器用高熵电解质

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-07-03 DOI: 10.1016/j.molliq.2025.128083

Haonan Zhang , Haifeng Zhai , Danying Zuo , Jing Xu , Hongwei Zhang

{"title":"High-entropy electrolytes for low-temperature zinc-ion hybrid capacitors","authors":"Haonan Zhang , Haifeng Zhai , Danying Zuo , Jing Xu , Hongwei Zhang","doi":"10.1016/j.molliq.2025.128083","DOIUrl":"10.1016/j.molliq.2025.128083","url":null,"abstract":"<div><div>To deal with the low-temperature problems faced by aqueous zinc-ion hybrid capacitors (ZIHCs), such as increased viscosity, decreased ionic conductivity, and icing, high-entropy electrolytes (HEEs) are proposed and successfully prepared. By maximizing configurational entropy, the optimized HEEs consisted of multiple solvents (≥5 solvents) exhibit freezing points below −60 °C, suppressed hydrogen evolution, and regulated Zn<sup>2+</sup> solvation structures, endowing dendrite-free Zn deposition and stable Zn||Zn symmetric cell cycling of 1000 h. The ZIHC employing the optimum HEE maintains over 80 % capacitance after 5000 cycles at −20 °C, delivering an energy density of 26.45 Wh kg<sup>−1</sup> with a wide voltage window of 2.0 V. The entropy-driven strategy disrupts water-dominated H-bond networks, enhances interfacial wettability, and balances ionic conductivity across temperatures. This work demonstrates the potential of high-entropy engineering to design adaptive electrolytes for extreme-condition energy storage, providing a promising approach for next-generation Zn-based energy storage devices.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"434 ","pages":"Article 128083"},"PeriodicalIF":5.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144562922","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}

引用次数: 0

Glucose-Urea-Choline chloride: a versatile catalyst and solvent for the Kabachnik-Fields’ reaction 葡萄糖-尿素-氯化胆碱：卡巴尼克-菲尔兹反应的多功能催化剂和溶剂

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-07-03 DOI: 10.1016/j.molliq.2025.128079

B. Anupama, Andria Anna Alex, Jisha Mary Thomas, Anila Rose Cherian, Letcy V. Theresa

引用次数: 0

Molecular dynamics and DFT analysis of artemisinin solubility in acidic deep eutectic solvents: Implications for cancer drug delivery 青蒿素在酸性深共晶溶剂中溶解度的分子动力学和DFT分析：对癌症药物传递的意义

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-07-03 DOI: 10.1016/j.molliq.2025.128050

Samaneh Boroomand , Delara Mohammad-Aghaie , Fatemeh Mohammadpour

{"title":"Molecular dynamics and DFT analysis of artemisinin solubility in acidic deep eutectic solvents: Implications for cancer drug delivery","authors":"Samaneh Boroomand , Delara Mohammad-Aghaie , Fatemeh Mohammadpour","doi":"10.1016/j.molliq.2025.128050","DOIUrl":"10.1016/j.molliq.2025.128050","url":null,"abstract":"<div><div>This study employs molecular dynamic simulations (MD) and density functional theory (DFT) to investigate the solubility of artemisinin (ART) in three acidic deep eutectic solvents (DES): Choline chloride (ChCl) combined with tartaric acid (TA), ascorbic acid (AA), and malonic acid (MA), in comparison to water. The results demonstrate a significant enhancement in the solubility of ART within the DES systems, particularly in ChCl/TA, where self-aggregation is notably absent, contrasting sharply with the aggregation observed in water. The dynamics of hydrogen bonding exhibit strong interactions between ART and AA, whereas interactions in ChCl/TA are minimal. DFT calculations indicate a decrease in the energy band gap of ART in the following order: water> ChCl/AA> ChCl/MA > ChCl/TA. This trend correlates with an increase in drug reactivity and its solvation energy. Additionally, the study explores ART's interactions with cancer cell membranes, revealing significant penetration into the membranes in the presence of ChCl/MA and ChCl/TA, while ART remains predominantly at the interface in both water and ChCl/AA. Structural analyses demonstrate that ART significantly affects the average area per lipid and membrane thickness in the DES solvents, with the most pronounced alterations observed in the ChCl/TA system. These findings underscore the critical role of solvent composition in mediating interactions between ART and the lipid bilayer, suggesting that deep eutectic solvents can enhance drug delivery and improve therapeutic efficacy in cancer treatment.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128050"},"PeriodicalIF":5.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144579753","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}

引用次数: 0

Dual inhibition of inflammatory mediators and Coronaviridae main proteases by 2,5-disubstituted 1,3,4-oxadiazoles: a computational study 2,5-二取代1,3,4-恶二唑对炎症介质和冠状病毒主要蛋白酶的双重抑制：一项计算研究

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-07-03 DOI: 10.1016/j.molliq.2025.128088

Armin Zarei , Aram Rezaei , Ali Ramazani

{"title":"Dual inhibition of inflammatory mediators and Coronaviridae main proteases by 2,5-disubstituted 1,3,4-oxadiazoles: a computational study","authors":"Armin Zarei , Aram Rezaei , Ali Ramazani","doi":"10.1016/j.molliq.2025.128088","DOIUrl":"10.1016/j.molliq.2025.128088","url":null,"abstract":"<div><div>Given the critical role of pro-inflammatory proteins, cyclooxygenase-2 (COX-2) and Interleukin-1β (IL-1β), in viral infections and the high bioactivity of 1,3,4-oxadiazoles, this study investigates 2,5-disubstitutted 1,3,4-oxadiazoles via molecular docking against COX-2, IL-1β, and coronavirus main proteases to assess their dual anti-inflammatory and antiviral potential. Molecular docking and SAR analysis identified compounds 5 m and 5n as lead candidates with strong affinities for COX-2, IL-1β, and main proteases of SARS-CoV-2, SARS-CoV-1, MERS-CoV, and hCoV. Key interactions include hydrophobic/electrostatic binding with catalytic residues, such as Arg120 in COX-2 and the His41-Cys145 dyad in viral proteases, suggesting a disruptive effect on enzymatic functions. SAR studies reveal that R<sub>3</sub> substitution (H > Me > Ph) enhances anti-inflammatory activity, while distinct aromatic rings contribute to selective inhibition of viral proteases. Molecular dynamics (MD) simulations confirmed the stability of ligand-protein interactions, with 5 m inducing the most conformational changes in inflammatory proteins and significant structural compression in viral proteases. Notably, compound 5 m induced structural compression in MERS-CoV and hCoV main proteases, potentially disrupting their enzymatic function. While nirmatrelvir caused the highest compression in SARS-CoV-2 M<sup>pro</sup>, 5 m exhibited remarkable structural effects, further validating its antiviral potential. MM/PBSA and MD simulations highlight 5 m and 5n as promising anti-inflammatory and antiviral agents, with superior COX-2 and viral protease binding via electrostatic and van der Waals interactions. Overall, this study provides a strong foundation for developing 2,5-disubstituted 1,3,4-oxadiazoles as innovative, dual-function therapeutics. The promising activities of 5 m and 5n underscores their potential as next-generation drugs targeting inflammation and viral replication.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128088"},"PeriodicalIF":5.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144597203","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}

引用次数: 0

Removal of acid orange-7 and ciprofloxacin from wastewater using a gemini surfactant-bentonite hybrid material gemini表面活性剂-膨润土杂化材料去除废水中的酸性橙-7和环丙沙星

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-07-02 DOI: 10.1016/j.molliq.2025.128060

Amlanjyoti Gogoi, Jamsheera Anjudikkal, P.N. Anjana, Ajmal Koya Pulikkal

{"title":"Removal of acid orange-7 and ciprofloxacin from wastewater using a gemini surfactant-bentonite hybrid material","authors":"Amlanjyoti Gogoi, Jamsheera Anjudikkal, P.N. Anjana, Ajmal Koya Pulikkal","doi":"10.1016/j.molliq.2025.128060","DOIUrl":"10.1016/j.molliq.2025.128060","url":null,"abstract":"<div><div>The g(16-4-16)-Bt hybrid material, prepared by intercalation of a gemini surfactant (butane-1,4-bis(hexadecyldimethylammonium) dibromide), g(16-4-16), with bentonite (Bt) clay, was used for the removal of acid orange-7 (AO-7) and ciprofloxacin (CPX) from wastewater. The batch sorption study suggested optimized conditions for the sorption at 298 K as pH 3 (AO-7) and 6 (CPX), AO-7/CPX concentrations = 10 mg L<sup>−1</sup>, adsorbent dose = 2 g L<sup>−1</sup>, equilibrium time = 60 min. (AO-7) and 120 min. (CPX). The g(16-4-16)-Bt hybrid material exhibited a removal efficacy of ≈ 98 % and 95.8 % towards AO-7 and CPX. With the rise in pollutant concentration (1–25 mg L<sup>−1</sup>), the sorption capacity of g(16-4-16)-Bt showed a notable increase (from 0.57 to 12.07 mg g<sup>−1</sup> for AO-7 and 0.57 to 11.43 mg g<sup>−1</sup> for CPX). The sorption studies were explored in the presence of co-existing ions such as Mg<sup>2+</sup>, Ca<sup>2+</sup>, EDTA, bicarbonate, sulphate, and glycine. The removal of CPX was found to be minimally affected in the presence of Mg<sup>2+</sup> and Ca<sup>2+</sup> cations, and only a slight impact was found on the removal of AO-7. The sorption phenomenon followed the pseudo-second-order kinetics and showed agreement with the Langmuir isotherm. The maximum sorption capacity of g(16-4-16)-Bt hybrid material towards AO-7 and CPX was found to be 37.08 and 15.77 mg g<sup>−1</sup>, respectively. Even after the fifth sorption-desorption cycle, the g(16-4-16)-Bt hybrid material sustained more than 75 % removal efficiency in both cases. Computational studies were carried out and compared with the experimental results, which showed a good agreement. The g(16-4-16)−Bt was found to be effective for the removal of AO-7 and CPX pollutants from wastewater, demonstrating its potential as a cost-effective and sustainable approach, which may help in environmental protection.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128060"},"PeriodicalIF":5.3,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144579755","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}

引用次数: 0