Journal of Molecular Liquids最新文献_第3页

Effect of water content on physicochemical properties and nanostructure of amino acid protic ionic liquid comprising with 2-ethylhexylethylenediaminium cation and butanoylalaninate anion 水含量对2-乙基己基乙二胺阳离子和丁酰丙氨酸阴离子组成的氨基酸型质子液体理化性质和纳米结构的影响

IF 5.2 2区化学

Journal of Molecular Liquids Pub Date : 2025-10-04 DOI: 10.1016/j.molliq.2025.128661

Xiaopeng Wang , Jingjing Zhu , Hua Er , Masafumi Harada

{"title":"Effect of water content on physicochemical properties and nanostructure of amino acid protic ionic liquid comprising with 2-ethylhexylethylenediaminium cation and butanoylalaninate anion","authors":"Xiaopeng Wang , Jingjing Zhu , Hua Er , Masafumi Harada","doi":"10.1016/j.molliq.2025.128661","DOIUrl":"10.1016/j.molliq.2025.128661","url":null,"abstract":"<div><div>The [HEtHexen][Butala] type amino acid protic ionic liquid (AA-PIL) composed of protic 2-ethylhexylethylenediaminium ([HEtHexen]<sup>+</sup>) cation and butanoylalaninate (Butala) anion exhibits strong hydrophilicity, therefore, the physicochemical properties of [HEtHexen][Butala] were significantly influenced by the water content. Thus, this study primarily investigated the relationship between density, viscosity, and conductivity of [HEtHexen][Butala] as a function of temperature (<em>T</em> = 303–343 K) and varying water content (<em>w</em><sub>0</sub> = [H<sub>2</sub>O] / [AA-PIL] = 0, 2, 4, 5, 10, 15, 20). Results indicate that at the same temperature, increasing water content decreases both density and viscosity (<em>η</em>) values while increasing conductivity (<em>σ</em>). Under constant water content, temperature elevation linearly decreases density, exponentially decreases viscosity, and exponentially increases conductivity. The ln<em>σ</em> and ln<em>η</em> show a linear relationship with 1000/(<em>T</em>-<em>T</em><sub>0</sub>), consistent with the Vogel–Fulcher–Tammann equation. In the <em>w</em><sub>0</sub> range of 2–20, the aqueous [HEtHexen][Butala] exhibits Walden plot behavior with Δ<em>W</em> values ranging from 0 to 0.5, indicating better ionization. The result showed that the ionic character increased sharply with the addition of a small amount of water. Small angle X-ray scattering (SAXS) techniques were employed to characterize the nanostructure of hydrated [HEtHexen][Butala] systems, which were further utilized for the preparation of Cu(0) metal nanoparticles, revealing that higher water content promotes molecule aggregation in [HEtHexen][Butala]/H<sub>2</sub>O mixed systems. At <em>T</em> = 443 K, smaller spherical Cu(0) nanoparticles with a size of approximately 5 nm were successfully synthesized.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128661"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242252","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

How ions affect the swelling characteristics of polyurethane-based microcapsules? 离子如何影响聚氨酯基微胶囊的膨胀特性？

IF 5.2 2区化学

Journal of Molecular Liquids Pub Date : 2025-10-04 DOI: 10.1016/j.molliq.2025.128657

Tongyi Wang , Haoyu Ma , Wenle Li , Zhen Li , Jiawei Li , Jun Zhang

{"title":"How ions affect the swelling characteristics of polyurethane-based microcapsules?","authors":"Tongyi Wang , Haoyu Ma , Wenle Li , Zhen Li , Jiawei Li , Jun Zhang","doi":"10.1016/j.molliq.2025.128657","DOIUrl":"10.1016/j.molliq.2025.128657","url":null,"abstract":"<div><div>Microcapsule-based polymer flooding is an innovative and efficient enhanced oil recovery (EOR) method, known for its controlled release and enhanced stability. Despite advances in the design and synthesis of microcapsule materials, the impact of reservoir conditions, particularly saline water, on the swelling and rupture of microcapsule membranes remains largely unexplored. In this study, we investigate how various types and concentrations of ions affect the interaction between the microcapsule membrane and the aqueous phase. To model the atomistic interactions between saline solutions and polyurethane (PU)-based polymers, we first optimized atomic charges via quantum chemistry and then performed classical all-atom molecular dynamics simulations to study the interactions between various PU membranes and saline water. The results reveal that ions have condition-dependent effects on PU membrane swelling, depending on the molecular structure of PUs. In unmodified PU membranes, Na<sup>+</sup> and Ca<sup>2+</sup> suppress swelling by lowering the effective water activity, with Ca<sup>2+</sup> exhibiting a stronger suppressing effect due to its higher hydration capacity. In contrast, anionically modified PU membranes exhibit strengthened PU-ion interactions that allow ions to penetrate the membrane and promote water diffusion. These findings offer valuable insights for designing microcapsules with finely tuned controlled-swelling properties.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128657"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262397","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

Natural surfactant from Thymus vulgaris for oil recovery enhancement in high- and low-Asphaltene reservoirs: Experimental and molecular evidence 麝香天然表面活性剂在高沥青质和低沥青质油藏中提高采收率：实验和分子证据

IF 5.2 2区化学

Journal of Molecular Liquids Pub Date : 2025-10-04 DOI: 10.1016/j.molliq.2025.128666

Hani Nasari , Mohammad Amin Gholamzadeh , Amin Azdarpour , Mostafa Narimani , Mohammad Reza Asghari Ganjeh

{"title":"Natural surfactant from Thymus vulgaris for oil recovery enhancement in high- and low-Asphaltene reservoirs: Experimental and molecular evidence","authors":"Hani Nasari , Mohammad Amin Gholamzadeh , Amin Azdarpour , Mostafa Narimani , Mohammad Reza Asghari Ganjeh","doi":"10.1016/j.molliq.2025.128666","DOIUrl":"10.1016/j.molliq.2025.128666","url":null,"abstract":"<div><div>This study investigates the application of a green surfactant derived from <em>Thymus vulgaris</em> (thyme) for enhanced oil recovery (EOR) in carbonate reservoirs. The surfactant's interfacial performance was evaluated in conjunction with two types of crude oil, high-asphaltene (HAO) and low-asphaltene (LAO), under various brine compositions with a constant ionic strength (IS). Results revealed that the green surfactant noticeably reduced interfacial tension (IFT), with values dropping to 3.63 mN/m for HAO and 4.88 mN/m for LAO at a concentration of 2000 ppm in diluted formation brine (FB). Contact angle measurements further confirmed effective wettability alteration, reaching a minimum of 40.22° for HAO in the presence of Na₂CO₃. Foamability experiments showed superior foam stability at lower nitrogen flow rates, particularly with carbonate-rich brines. Core flooding tests demonstrated enhanced oil recovery, with recovery factors increasing from 44.18 % to 83.31 % for HAO and from 42.60 % to 64.50 % for LAO following tertiary surfactant injection. Molecular simulations complemented the laboratory data by confirming micelle formation near 2000 ppm, favorable adsorption energies, and consistent thermodynamic trends. Microscopic analysis via atomic force microscopy (AFM) and transmission electron microscopy (TEM) provided visual evidence of micelle aggregation and surfactant adsorption. Altogether, this work introduces thyme extract as a viable natural surfactant and highlights the importance of crude oil composition and brine chemistry in optimizing EOR performance.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128666"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264824","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

Synthesis, characterization and electrorheological performance of polyaniline/organically modified titanium oxide hybrids 聚苯胺/有机改性氧化钛杂化材料的合成、表征及电流变特性研究

IF 5.2 2区化学

Journal of Molecular Liquids Pub Date : 2025-10-04 DOI: 10.1016/j.molliq.2025.128658

Vanessa Sobreiro Feitosa, Ruan R. Henriques, Jéssica P. Soares, Bluma G. Soares

{"title":"Synthesis, characterization and electrorheological performance of polyaniline/organically modified titanium oxide hybrids","authors":"Vanessa Sobreiro Feitosa, Ruan R. Henriques, Jéssica P. Soares, Bluma G. Soares","doi":"10.1016/j.molliq.2025.128658","DOIUrl":"10.1016/j.molliq.2025.128658","url":null,"abstract":"<div><div>A novel approach for synthesizing hybrid materials comprising polyaniline (PAni) and titanium dioxide (TiO₂) has been developed using ureasil-modified TiO<sub>2</sub> (U-TiO₂). Two distinct synthesis methods were explored, targeting at application in electrorheological (ER) fluids. The resulting hybrid particles were characterized using a comprehensive range of techniques, including thermal, structural, morphological, spectroscopic, and electrical analyses. ER fluids were formulated by dispersing the particles in silicone oil, and their rheological and dielectric behaviors were systematically evaluated. Among the methods studied, the in situ polymerization of aniline within a sol–gel emulsion containing U-TiO₂, without isolating the intermediate particles, yielded the U-TiO₂/PAni.C with superior results, including a maximum yield stress of 844 Pa under an applied electric field of 4 kV/mm. The ER fluids demonstrated excellent reversibility during repeated on–off electric field switching tests, highlighting their potential for practical applications. Comparative analysis with existing literature revealed that ER performance was significantly influenced by the concentrations of PAni and TiO₂, as well as particle morphology. Notably, the U-TiO₂/PAni.C hybrid developed in this study outperformed other reported PAni–TiO₂ systems, emphasizing its strong promise for advanced ER fluid applications. The great novelty of this research was the development of a high-performance, ureasil-modified TiO₂/polyaniline hybrid via an in situ polymerization route, resulting in unprecedented ER fluid performance, enhanced reversibility, and potential scalability.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128658"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262246","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

Optimization of glycyrrhizic acid-assisted green extraction of curcumin from Curcuma longa: water solubility, bioactivity, and stability 甘草酸辅助绿色提取姜黄素的工艺优化：水溶性、生物活性和稳定性

IF 5.2 2区化学

Journal of Molecular Liquids Pub Date : 2025-10-04 DOI: 10.1016/j.molliq.2025.128652

Bo-Wen Li , Hang Li , Fu-Qiang Shi , Yuan Zhu , Zi-Yi Guo , Rong-Rong Tian , Qing-Sheng Zhao

{"title":"Optimization of glycyrrhizic acid-assisted green extraction of curcumin from Curcuma longa: water solubility, bioactivity, and stability","authors":"Bo-Wen Li , Hang Li , Fu-Qiang Shi , Yuan Zhu , Zi-Yi Guo , Rong-Rong Tian , Qing-Sheng Zhao","doi":"10.1016/j.molliq.2025.128652","DOIUrl":"10.1016/j.molliq.2025.128652","url":null,"abstract":"<div><div>Curcumin (CUR), as the main active substance of <em>Curcuma longa</em>. The process of glycyrrhizic acid-assisted extraction of CUR was optimized by a single-factor experiment combined with response surface methodology. The optimal extraction rate of 20.00 ± 0.03 mg/g, which was 40 times higher than water extraction under the same conditions, confirms the effectiveness of this assisted extraction method. The optimal extraction conditions were 1.29 h of extraction time, extraction temperature was 62.78 °C, liquid-to-solid ratio (R<sub>L/S</sub>) was 19.06 mL/g, The mass ratio of glycyrrhizic acid (GA) to turmeric powder (R<sub>G/T</sub>) was 0.7. Multiple characterization analyses showed that GA formed micellar encapsulation structure with curcumin through hydrogen bonding, which resulted in an amorphous morphology and a more homogeneous distribution of the particle size of the extracts, and the aqueous solubility, antioxidant activity, bacteriostatic activity and stability of CLE-GA (glycyrrhizic acid-assisted extract) were better than that of CLE (turmeric water extract). The CLE-GA system exhibits superior performance, which may stem from the stronger intermolecular binding ability between GA and CUR，improving the water solubility of CUR and synergizing the effect. In conclusion, this study confirms that glycyrrhizic acid-assisted extraction of curcumin is highly efficient, and the resulting extract combines high bioactivity, excellent aqueous solubility and stability, which provides a green and industrializable solution for the fields of functional foods and drug delivery systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128652"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242199","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

Ce-NH2-BDC/HKUST-1-based binary metal–organic frameworks enabling efficient adsorption of methylene blue 基于Ce-NH2-BDC/ hkust -1的二元金属有机框架，可高效吸附亚甲基蓝

IF 5.2 2区化学

Journal of Molecular Liquids Pub Date : 2025-10-04 DOI: 10.1016/j.molliq.2025.128669

Arumugam Santhana Mariappan , Bhaskaran Shankar , Radhakrishnan Sivakumar , Michael Ruby Raj , Gibaek Lee

{"title":"Ce-NH2-BDC/HKUST-1-based binary metal–organic frameworks enabling efficient adsorption of methylene blue","authors":"Arumugam Santhana Mariappan , Bhaskaran Shankar , Radhakrishnan Sivakumar , Michael Ruby Raj , Gibaek Lee","doi":"10.1016/j.molliq.2025.128669","DOIUrl":"10.1016/j.molliq.2025.128669","url":null,"abstract":"<div><div>Cerium–copper-based binary metal–organic frameworks (MOFs), referred to as Ce-NH<sub>2</sub>-BDC/HKUST-1, abbreviated as CCB-MOFs, were synthesized using 1,3,5-benzenetricarboxylic acid and 2-aminoterephthalic acid ligands for the removal of methylene blue (MB) from aqueous solutions. The sharp and intense diffraction peaks confirm the crystalline nature of the CCB-MOF. The chemical structure and functional groups of CCB-MOF were examined through FT-IR analysis. The scanning electron microscope image of CCB-MOF shows a spherical morphology and indicates that Ce-MOF forms a layer on top of Cu-MOF. X-ray photoelectron spectroscopy analysis confirms the presence of metal nodes and organic linkers in the synthesized binary MOF. Brunauer–Emmett–Teller analysis reveals that CCB-MOF possesses a surface area of 52.36 m<sup>2</sup> g<sup>−1</sup>. The study on the adsorption properties of MB dye on CCB-MOF demonstrated that the optimum dye removal efficiency of approximately 98 % was achieved at pH 7, a minimal contact time of 60 min, and ambient temperature. The adsorption isotherm fitted the linear Langmuir isotherm model, and the kinetics of the adsorption was described by the pseudo-second-order kinetic model. The maximum MB dye adsorption capacity of CCB-MOF estimated by the Langmuir isotherm model was up to 172.41 mg g<sup>−1</sup>. The experimental results demonstrate that the adsorption of MB dye on CCB-MOF is primarily driven by electrostatic attraction between CCB-MOF and the MB dye. This study provides new insights into developing CCB-MOF-based adsorbents for recovering MB dye from aqueous solutions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128669"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242251","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

Solar light driven Zn@CuO/MoO3 heterojunction photocatalyst for photodegradation of methylene blue dye: Enhanced stability, charge separation, and environmental remediation 太阳能光驱动Zn@CuO/MoO3异质结光催化剂光降解亚甲基蓝染料：增强稳定性、电荷分离和环境修复

IF 5.2 2区化学

Journal of Molecular Liquids Pub Date : 2025-10-04 DOI: 10.1016/j.molliq.2025.128656

Sumra Afzal , Safia Hassan , Zahid Imran , Syed AminUllah

{"title":"Solar light driven Zn@CuO/MoO3 heterojunction photocatalyst for photodegradation of methylene blue dye: Enhanced stability, charge separation, and environmental remediation","authors":"Sumra Afzal , Safia Hassan , Zahid Imran , Syed AminUllah","doi":"10.1016/j.molliq.2025.128656","DOIUrl":"10.1016/j.molliq.2025.128656","url":null,"abstract":"<div><div>A novel Zn@CuO/MoO<sub>3</sub> binary heterojunction photocatalyst was synthesized via a wet chemical route and investigated for the degradation of methylene blue (MB) under visible light. XRD confirmed a monoclinic structure with ⁓20 nm crystallite size, while FTIR, Raman, TGA-DSC, and XPS analyses verified strong interfacial interaction, stability, and the presence of key oxidation states. SEM-EDX and elemental mapping revealed a uniform distribution of nanoparticles with the expected composition. UV–visible and PL showed enhanced optical absorption and reduced charge recombination. The Mott-Schottky curve of Zn@CuO/MoO<sub>3</sub> showed a positive slope, indicating n-type semiconductor behavior. Under optimal conditions, Zn@CuO/MoO<sub>3</sub> achieved 100 % photodegradation of MB in 30 min, demonstrating superior performance compared to pristine CuO, MoO<sub>3</sub>, and Zn@CuO, which maintained 97 % efficiency after four cycles. Radical trapping tests revealed that hydroxyl [·OH] and superoxide [·O<sub>2</sub><sup>−</sup>] radicals played dominant roles in the degradation process, and the degradation followed pseudo-second-order kinetics with a rate constant of 0.10 g mg<sup>−1</sup> min<sup>−1</sup> (R<sup>2</sup> = 0.999). GC–MS and ECOSAR confirmed the reduced toxicity of byproducts. The superior performance of Zn@CuO/MoO<sub>3</sub> is attributed to enhanced UV–visible absorption, efficient charge separation, and reduced electron-hole recombination, highlighting its potential as a cost-effective, reusable, and efficient p-n heterojunction photocatalyst for environmental applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128656"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242197","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

Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts 通过从头算分子动力学和z熵理论实现精确的熵和熔点：在氟和氯化物熔盐中的应用

IF 5.2 2区化学

Journal of Molecular Liquids Pub Date : 2025-10-04 DOI: 10.1016/j.molliq.2025.128651

Shun-Li Shang , Nigel L.E. Hew , Rushi Gong , Cillian Cockrell , Paul A. Bingham , Xiaofeng Guo , Jingjing Li , Qi-Jun Hong , Zi-Kui Liu

{"title":"Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts","authors":"Shun-Li Shang , Nigel L.E. Hew , Rushi Gong , Cillian Cockrell , Paul A. Bingham , Xiaofeng Guo , Jingjing Li , Qi-Jun Hong , Zi-Kui Liu","doi":"10.1016/j.molliq.2025.128651","DOIUrl":"10.1016/j.molliq.2025.128651","url":null,"abstract":"<div><div>We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theory) with molecular dynamics (MD) simulations. This approach enables entropy estimation from a single MD trajectory by analyzing the probabilities of local structural configurations and atomic distributions, effectively addressing the long-standing challenge of capturing configurational entropy, particularly for liquid. Here, we demonstrate the power of this method by predicting entropies, enthalpies, and melting points of 25 binary and ternary fluoride- and chloride-based molten salts using ab initio MD (AIMD) simulations. The remarkable agreement between our predictions and experimental data underscores the potential of this approach to transform computational thermodynamics, offering accurate, efficient, and direct predictions of thermodynamic properties across both solid and liquid phases.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128651"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242201","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

Non-linear tricationic ionic liquid (NLTCIL) as a novel CO₂ absorbent: Investigating the effect of water with a dual MD/COSMO-RS approach 非线性三阳离子离子液体（NLTCIL）作为一种新型的CO₂吸附剂：用双MD/ cosmos - rs方法研究水的作用

IF 5.2 2区化学

Journal of Molecular Liquids Pub Date : 2025-10-03 DOI: 10.1016/j.molliq.2025.128616

Mehrangiz Torkzadeh, Majid Moosavi, Sara Heydari

{"title":"Non-linear tricationic ionic liquid (NLTCIL) as a novel CO₂ absorbent: Investigating the effect of water with a dual MD/COSMO-RS approach","authors":"Mehrangiz Torkzadeh, Majid Moosavi, Sara Heydari","doi":"10.1016/j.molliq.2025.128616","DOIUrl":"10.1016/j.molliq.2025.128616","url":null,"abstract":"<div><div>This study leverages MD simulations and COSMO-RS analysis to thoroughly examine a nonlinear tricationic ionic liquid (NLTCIL) containing amine and hydroxyl functional groups, elucidating its intricate interactions with water and CO<sub>2</sub>. MD simulations reliably predicted physical properties, showing water decreases density while CO<sub>2</sub> increases it. Microscopic structural analysis, through RDF, SDF, and CDF, revealed that while the strongest interactions in pure NLTCIL involve chloride anions and imidazolium ring hydrogens, water significantly disrupts these, forming extensive hydrogen bond networks and drastically reducing hydrogen bond lifetimes. CO<sub>2</sub>, in contrast, exhibited a minor structural impact, primarily occupying voids. 3D RDG distributions highlighted dominant van der Waals interactions around CO<sub>2</sub>, with water increasing weaker, non-specific interactions and reducing strong hydrogen bonds. TFI visualizations depicted stable CO<sub>2</sub> interactions in pure NLTCIL (green/blue regions) but less stable, fluctuating ones (red regions) in water-containing systems, lowering CO<sub>2</sub> absorption capacity. Sigma profiles and chemical potential overlaps revealed water's high polarity and strong hydrogen bonding with NLTCIL, outcompeting weaker CO<sub>2</sub> interactions, explaining CO<sub>2</sub>'s low solubility in water and humidity's negative impact on absorption. COSMO-RS analysis highlighted NLTCIL's potential for industrial gas separation due to significant CO<sub>2</sub> solubility enhancement (up to tenfold at 10 bar) and high selectivity. However, humidity emerged as a critical challenge. The absorption mechanism was primarily linked to interactions at the N, O, and C sites of the cation, with the C-site potentially playing a more significant role. These findings provide crucial groundwork for designing humidity-resistant ionic liquids and optimizing CO<sub>2</sub> absorption processes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128616"},"PeriodicalIF":5.2,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242246","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

Metal-organic frameworks (MOFs)-based on ZIFs for glyphosate remediation in aqueous effluent: synthesis, characterization, and adsorptive performance 基于ZIFs的金属有机骨架（MOFs）用于水处理废水中草甘膦的修复：合成、表征和吸附性能

IF 5.2 2区化学

Journal of Molecular Liquids Pub Date : 2025-10-03 DOI: 10.1016/j.molliq.2025.128648

Tainara C. Assis, Bluma G. Soares

{"title":"Metal-organic frameworks (MOFs)-based on ZIFs for glyphosate remediation in aqueous effluent: synthesis, characterization, and adsorptive performance","authors":"Tainara C. Assis, Bluma G. Soares","doi":"10.1016/j.molliq.2025.128648","DOIUrl":"10.1016/j.molliq.2025.128648","url":null,"abstract":"<div><div>Glyphosate is the most widely used herbicide worldwide. This non-selective, water-soluble organophosphorus compound can reach surface and groundwater due to its soil mobility, contributing to aquatic contamination. Chronic exposure has been linked to adverse human health effects. These concerns have increased interest in remediation techniques, with adsorption standing out for its efficiency, simplicity, and low cost. Among adsorbents, metal-organic frameworks (MOFs), particularly zeolitic imidazolate frameworks (ZIFs), are of great interest due to their high surface areas, porosity, and thermal and chemical stability. In this study, Cu, Co, and Ni-based ZIFs were synthesized using 2-methylimidazole as the ligand, to apply them in the adsorption of the herbicide glyphosate from aqueous media. Adsorption experiments showed a low influence of pH and equilibrium was reached within 8 h. The kinetics followed a pseudo-second-order model, suggesting a predominant chemisorption mechanism. The isotherms fitted well to the Langmuir model, with maximum adsorption capacities (Q<sub>max</sub>) of 33.99, 58.49, and 64.73 mg·g<sup>−1</sup> for CuZIF, CoZIF, and NiZIF, respectively. The differences in performance were attributed to the electronic and structural properties of the metal ions, which influence the affinity toward the functional groups of glyphosate and the formation of coordination bonds. The results are comparable to those reported for widely studied MOFs, with the advantage that the synthesized materials present simple, cost-effective, and environmentally friendly synthesis routes. Therefore, the developed ZIFs demonstrate high potential for application in the remediation of glyphosate in aqueous effluents.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128648"},"PeriodicalIF":5.2,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264826","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}

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