Journal of Molecular Liquids最新文献

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Porous organic polymers for the adsorption of fluorinated gases 用于吸附氟化气体的多孔有机聚合物
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-25 DOI: 10.1016/j.molliq.2025.128585
Julio E. Sosa , Sunny K.S. Freitas , Letícia R.C. Correa , Rui P.P.L. Ribeiro , José P.B. Mota , Pierre Mothé-Esteves , João M.M. Araújo , Luis C. Branco , Ana B. Pereiro
{"title":"Porous organic polymers for the adsorption of fluorinated gases","authors":"Julio E. Sosa ,&nbsp;Sunny K.S. Freitas ,&nbsp;Letícia R.C. Correa ,&nbsp;Rui P.P.L. Ribeiro ,&nbsp;José P.B. Mota ,&nbsp;Pierre Mothé-Esteves ,&nbsp;João M.M. Araújo ,&nbsp;Luis C. Branco ,&nbsp;Ana B. Pereiro","doi":"10.1016/j.molliq.2025.128585","DOIUrl":"10.1016/j.molliq.2025.128585","url":null,"abstract":"<div><div>The development of advanced materials exhibiting self-assembling and selective adsorption properties for the capture of fluorinated gases (F-gases) has attracted substantial attention, driven by the urgent need to mitigate the impacts of climate change. For the use of these materials at an industrial scale, the preparation of these materials must be both effective and economically accessible. Porous Organic Polymers (POPs) represent a broad and versatile class of materials entirely constructed from organic building blocks linked through covalent bonds. Their intrinsic porosity, high surface area, and tuneable functionality, including both crystalline and amorphous structures, make them attractive for a wide range of applications. Some of these properties can facilitate strong and selective interactions with F-gas molecules. These advanced materials offer promising alternatives to support the circular economy initiatives in the refrigeration sector, as encouraged by the European Union. In this study, the adsorption equilibria of difluoromethane (R-32), pentafluoroethane (R-125), 1,1,1-tetrafluoroethane (R-134a), sulphur hexafluoride (SF<sub>6</sub>), and nitrogen (N<sub>2</sub>) were experimentally determined on four distinct POPs: RIO-55, RIO-23, RIO-20, and RIO-12. The experimental data were fitted using the Dual-Site Langmuir adsorption model to capture the diversity of adsorption behaviours observed in these systems. Furthermore, competitive selectivity for representative commercial blends, R-410 A, R-407C, and SF<sub>6</sub>/N<sub>2</sub>, was evaluated through Ideal Adsorbed Solution Theory (IAST) calculations. Among the materials investigated, RIO-55 demonstrated the highest selectivity, particularly under low-pressure conditions, due to its optimal balance between microporosity and mesoporosity. This intrinsic ionic character further enhances interactions, making it the most promising candidate for the selective capture of F-gases.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128585"},"PeriodicalIF":5.2,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216913","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
Hydrothermal synthesis of intrinsic carbon dots with tunable emission for fluorescent inks and variegated bioimaging applications 水热合成具有可调发射特性的本征碳点,用于荧光油墨和多样化的生物成像
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-25 DOI: 10.1016/j.molliq.2025.128592
Bavya Devi Karuppasamy , Suguna Perumal , Raji Atchudan , Ashok K. Sundramoorthy , Srinivasan Ramalingam , Devaraj Manoj , Sambasivam Sangaraju , Thomas Nesakumar Jebakumar Immanuel Edison , Seung Woo Lee , Yong Rok Lee
{"title":"Hydrothermal synthesis of intrinsic carbon dots with tunable emission for fluorescent inks and variegated bioimaging applications","authors":"Bavya Devi Karuppasamy ,&nbsp;Suguna Perumal ,&nbsp;Raji Atchudan ,&nbsp;Ashok K. Sundramoorthy ,&nbsp;Srinivasan Ramalingam ,&nbsp;Devaraj Manoj ,&nbsp;Sambasivam Sangaraju ,&nbsp;Thomas Nesakumar Jebakumar Immanuel Edison ,&nbsp;Seung Woo Lee ,&nbsp;Yong Rok Lee","doi":"10.1016/j.molliq.2025.128592","DOIUrl":"10.1016/j.molliq.2025.128592","url":null,"abstract":"<div><div>The current study presents the eco-friendly synthesis, detailed characterization, and versatile applications of hydrophilic wood sorrel carbon dots (WSCDs) via a one-step hydrothermal-assisted carbonization method. This simple and scalable approach involves direct carbonization of wood sorrel as a natural precursor, yielding WSCDs with a uniform spherical morphology and narrow size distribution (2.5–6.0 nm, predominantly 4.5 nm), confirmed through high-resolution transmission electron microscopy. Elemental analysis (Energy-Dispersive X-ray and X-ray photoelectron spectroscopy (XPS)) reveals a homogeneous distribution of carbon, nitrogen, and oxygen, while X-ray diffraction analysis (dominant peak at 23°) and Raman spectroscopy confirm a high degree of graphitization with a d-spacing of 0.21 nm. Functional groups such as hydroxyl, carboxyl, and carbonyl, contributing to hydrophilicity and versatile reactivity, were identified via Fourier transform infrared spectroscopy and XPS. Optical characterization demonstrates strong ultraviolet absorption (peaks at 245, 278, and 317 nm) and tunable fluorescence emission with excitation-dependent behavior, exhibiting remarkable photostability over 180 days and under ultraviolet irradiation. Biocompatibility studies indicate that WSCDs are non-toxic, as validated by 3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assays in Clone 9 hepatocyte and HCT-116 cells, with effective cellular internalization observed through confocal fluorescence microscopy. The practical application of WSCDs as fluorescent inks shows excellent performance, retaining clarity and fluorescence over extended periods, making them ideal for security printing and artistic purposes. This study emphasizes the potential of WSCDs as multifunctional materials for ecological inks and advanced imaging, highlighting their sustainable synthesis and broad industrial applicability.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128592"},"PeriodicalIF":5.2,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216777","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
Experimental study of acidic and alkaline solvents in oil-wet reservoirs 油湿油藏酸性和碱性溶剂的实验研究
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-25 DOI: 10.1016/j.molliq.2025.128531
M. Karimi , Aziz Babapoor , Abbas Helalizadeh
{"title":"Experimental study of acidic and alkaline solvents in oil-wet reservoirs","authors":"M. Karimi ,&nbsp;Aziz Babapoor ,&nbsp;Abbas Helalizadeh","doi":"10.1016/j.molliq.2025.128531","DOIUrl":"10.1016/j.molliq.2025.128531","url":null,"abstract":"<div><div>Chemical reactions occurring between fluid-fluid, rock-fluid, and within the rock itself can lead to the formation of sediment particles into the path of the producing fluid in reservoirs. Moreover, water as the in-situ fluid in reservoir or the fluid mixed with wellhead acids and chemicals for injection inside the reservoir layers can form the damage of water block in a porous media. In this research, the rocks drilled with oil-based fluid from depths 3,567 to 3,394 meters of an oil formation were studied to the effects of wettability, interfacial tension, temperature, and permeability, making the damage-forming situation under reservoir conditions. For this work the related tests were conducted to investigate the effect of acidic and alkaline solvents in removing this type of formation damage. The length and diameter of these loose and dense core samples, cut in various thin sections, were from 8.5 to 9.5 inch and 1.5 to 3 inch, respectively. The measured porosity and absolute permeability were from 0.8 to 400 mD and 5 to 25%, respectively. All oil-wet core samples were prepared to be tested to simulate field injection scenarios over a wide range of injection temperatures and rates<em>,</em> and experimentally quantify water block damage removal in important reservoir lithologies.</div><div>The results demonstrated that alkaline solvents as compared to acidic solvents can better remove the damages in the rocks with low absolute permeability. Moreover, these alkaline solvents while having a low injection rate prevented the destructive interactions of these low-permeability rocks, decreased interfacial tension, and increased water-wet reservoir characteristics. Because of this, alkaline solvents at higher temperatures had a better performance relative to acidic solvents, which were accompanied by the rock destruction and the blocking of porous media.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128531"},"PeriodicalIF":5.2,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262245","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
One-pot quick preparation of a magnetic nanocomposite based on aminated/fluorinated carbon nanotubes for the efficient capture of fluoroquinolones in aqueous samples 一锅快速制备基于胺化/氟化碳纳米管的磁性纳米复合材料,用于有效捕获水样品中的氟喹诺酮类药物
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-25 DOI: 10.1016/j.molliq.2025.128577
Shuhua Wang , Caili Fu , Zian Lin , Yuangen Lin , Yiqing Xu , Zhigang Gao , Fang Zhang , Ling Fang , Xiaojing Li , Jianwei Fu
{"title":"One-pot quick preparation of a magnetic nanocomposite based on aminated/fluorinated carbon nanotubes for the efficient capture of fluoroquinolones in aqueous samples","authors":"Shuhua Wang ,&nbsp;Caili Fu ,&nbsp;Zian Lin ,&nbsp;Yuangen Lin ,&nbsp;Yiqing Xu ,&nbsp;Zhigang Gao ,&nbsp;Fang Zhang ,&nbsp;Ling Fang ,&nbsp;Xiaojing Li ,&nbsp;Jianwei Fu","doi":"10.1016/j.molliq.2025.128577","DOIUrl":"10.1016/j.molliq.2025.128577","url":null,"abstract":"<div><div>In this study, a new task-specific magnetic nanocomposite (MNC) using aminated carbon nanotubes and fluorinated carbon nanotubes as dual functional monomers was expeditiously fabricated via one-pot hydrothermal technology. The MNC was assessed for the efficiency of fluoroquinolone (FQ) extraction. When paired with magnetic solid-phase extraction (MSPE), the MNCs showed outstanding performance in efficiently seizing FQs via multiple interactions, such as dipole-dipole forces, fluorous interactions, and hydrogen bonding. The developed MNC/MSPE technique was used for the detection of trace FQs in various aqueous samples, the detection limits varied from 0.18 ng/L to 0.61 ng/L, and the relative standard deviations (RSDs) were in the range of 2.5–9.7 %. In addition, the recoveries with different spiked contents were in the range of 82.3–112 %. Compared with existing methods for the measurement of FQs, the current approach has several advantages, such as quickness and greenness in the preparation of adsorbents, high sensitivity, and satisfactory cost-effectiveness.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128577"},"PeriodicalIF":5.2,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262320","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
Exploring the role of urea in preventing aggregation in alpha Lactalbumin protein using biophysical approaches 用生物物理方法探讨尿素在防止α -乳清蛋白聚集中的作用
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-24 DOI: 10.1016/j.molliq.2025.128571
Israil , Faiza Iram , Gourav Choudhir , Ayesha Aiman , Mohammad Shahid , Md. Imtaiyaz Hassan , Asimul Islam , Amit Kumar Singh
{"title":"Exploring the role of urea in preventing aggregation in alpha Lactalbumin protein using biophysical approaches","authors":"Israil ,&nbsp;Faiza Iram ,&nbsp;Gourav Choudhir ,&nbsp;Ayesha Aiman ,&nbsp;Mohammad Shahid ,&nbsp;Md. Imtaiyaz Hassan ,&nbsp;Asimul Islam ,&nbsp;Amit Kumar Singh","doi":"10.1016/j.molliq.2025.128571","DOIUrl":"10.1016/j.molliq.2025.128571","url":null,"abstract":"<div><div>Protein aggregation is a common characteristic of numerous neurodegenerative diseases and presents challenges in biotechnology and pharmaceutical formulations. Urea, a well-known denaturant, has been widely studied for its role in protein folding and unfolding. However, its potential role in preventing protein aggregation and mitigating macromolecular crowding effects remains less explored. In this study, we investigate the molecular mechanisms by which lower concentration of urea influences protein aggregation in crowded environments. Using a combination of spectroscopic techniques, microscopic, and aggregation assays, we demonstrate that urea modulates protein-solvent interactions, reduces intermolecular contacts that drive aggregation, and alleviates excluded volume effects in crowded solutions. Our findings suggest that urea acts not only as a chemical chaperone but also as a tunable modulator of protein solubility in physiologically relevant conditions. These insights provide a deeper understanding of urea's multifaceted role in protein chemistry and may have implications for therapeutic strategies targeting protein misfolding diseases.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128571"},"PeriodicalIF":5.2,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216970","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
Mechanistic insights into surface tension reduction: The potential contribution of nanobubbles 表面张力降低的机理:纳米气泡的潜在贡献
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-24 DOI: 10.1016/j.molliq.2025.128581
Kalyani Agarwal , Nilanjan Dutta, Neelkanth Nirmalkar
{"title":"Mechanistic insights into surface tension reduction: The potential contribution of nanobubbles","authors":"Kalyani Agarwal ,&nbsp;Nilanjan Dutta,&nbsp;Neelkanth Nirmalkar","doi":"10.1016/j.molliq.2025.128581","DOIUrl":"10.1016/j.molliq.2025.128581","url":null,"abstract":"<div><div>It is currently pure conjecture as to whether bulk nanobubbles (BNBs) can lower a liquid’s surface tension. In the present study, we propose a hypothesis that aims at identifying the underlying mechanism. Here, nanobubbles are probably governed by the diffusion-limited adsorption model, assuming that surface excess near the interface causes the emergence of an instantaneous equilibrium state. The minuscule time constraint for the nanobubble uptake at the free surface is ruled out by applying the asymptotic limit for the dynamic interfacial tension where <em>t</em> <span><math><mo>→</mo><mrow><mn>0</mn></mrow></math></span> and the net reduction in surface tension (<span><math><mi>Δ</mi><mi>γ</mi></math></span>), is directly proportional to the concentration of nanobubbles (C<sub>NB</sub>) and inversely proportional to the diameter of the nanobubbles (D<sub>NB</sub>). Nanobubbles were generated by coupling the pathway of the compression-decompression technique and salting-out effect. For all cases, surface tension was estimated and subsequently correlated with the nanobubble properties, and a mechanism was proposed that elucidates a sudden drop in the surface tension at certain salt concentration ranges. It was observed that the sudden decrease in the surface tension was fostered by the presence of charged nanobubbles, likely to be adsorbed on the free surface along with the electrostatic attractive force, both presumably responsible for the surface excess. The presence of a gaseous nanoscale domain has been confirmed by atomic force microscopic (AFM) images depicting the bubble diameter approximately consistent with the mean size measured through nanoparticle tracking analysis (NTA).</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128581"},"PeriodicalIF":5.2,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216974","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
Neural network-based computational evaluation of periodic electroosmotic flow in propylene glycol–water ternary nanofluids with oxytactic microbes 含氧趋化微生物的丙二醇-水三元纳米流体周期性电渗透流动的神经网络计算评价
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-24 DOI: 10.1016/j.molliq.2025.128593
B.M. Jewel Rana , Torikul Islam , Md. Yousuf Ali , Saiful Islam , Khan Enaet Hossain , Arnab Mukherjee , Md. Rafiqul Islam , Mohammad Afikuzzaman
{"title":"Neural network-based computational evaluation of periodic electroosmotic flow in propylene glycol–water ternary nanofluids with oxytactic microbes","authors":"B.M. Jewel Rana ,&nbsp;Torikul Islam ,&nbsp;Md. Yousuf Ali ,&nbsp;Saiful Islam ,&nbsp;Khan Enaet Hossain ,&nbsp;Arnab Mukherjee ,&nbsp;Md. Rafiqul Islam ,&nbsp;Mohammad Afikuzzaman","doi":"10.1016/j.molliq.2025.128593","DOIUrl":"10.1016/j.molliq.2025.128593","url":null,"abstract":"<div><div>The rapid evolution of artificial intelligence (AI) is revolutionizing molecular-scale data analysis, transport modeling, and the prediction of dynamic behavior in complex fluids. In this study, we present a novel application of an AI-driven artificial neural network (ANN) to investigate chaotic transport dynamics in periodic electroosmotic flow (PEOF) of Sutterby ternary nanofluids containing oxytactic microbes. The working fluid, a 50:50 mixture of propylene glycol and water infused with Fe₃O₄, TiO₂, and Al₂O₃ nanoparticles, is modeled flowing across a deformable porous geometry. The nonlinear governing equations are solved numerically using the finite difference method (FDM), with ANN employed to enhance predictive capability. Model validation shows remarkable accuracy, achieving mean squared errors between 10<sup>−7</sup> and 10<sup>−9</sup>, thereby confirming the robustness of the AI-assisted framework. The findings reveal that electroosmotic and magnetic parameters exert competing effects on fluid motion, while oxytactic microbes reduce concentration distribution. Increasing the Brownian motion parameter enhances random particle movement, resulting in higher temperatures and lower concentrations. Additionally, the density of motile microbes decreases with increasing Peclet and bio-Schmidt numbers. Importantly, tri-hybrid nanofluids exhibit superior thermal distribution compared with hybrid nanofluids, single nanofluids, and base fluids. This study is the first to integrate AI-driven ANN modeling with chaotic PEOF transport in Sutterby ternary nanofluids containing oxytactic microbes. Unlike previous works, it uniquely combines advanced AI techniques with nonlinear bio-nanofluid dynamics, achieving unprecedented predictive accuracy while uncovering new insights into the coupled roles of electroosmosis, magnetism, Brownian motion, and microbial activity. The outcomes provide a new pathway for AI-assisted optimization of nanofluid-based systems in wastewater treatment, microfluidics, and energy transport, enabling more efficient and sustainable technologies.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128593"},"PeriodicalIF":5.2,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216911","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
Temperature-dependent structural evolution from order to disorder in sapphire-supported imidazolium ionic liquid films 蓝宝石负载咪唑离子液体膜从有序到无序的温度依赖结构演化
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-24 DOI: 10.1016/j.molliq.2025.128602
Kevin Höllring , Nataša Vučemilović-Alagić , David M. Smith , Ana-Sunčana Smith
{"title":"Temperature-dependent structural evolution from order to disorder in sapphire-supported imidazolium ionic liquid films","authors":"Kevin Höllring ,&nbsp;Nataša Vučemilović-Alagić ,&nbsp;David M. Smith ,&nbsp;Ana-Sunčana Smith","doi":"10.1016/j.molliq.2025.128602","DOIUrl":"10.1016/j.molliq.2025.128602","url":null,"abstract":"<div><div><em>Hypothesis:</em> Imidazolium-based ionic liquids supported on alumina are central to various technological processes. We hypothesize that molecular interactions—both ion-ion and ion-surface—govern film structure and stability as a function of temperature and concentration.</div><div><em>Methods and simulations:</em> We aim to optimize these systems through control of thermodynamic parameters in molecular dynamics simulations of 1,3-Dimethylimidazolium Bis-(trifluormethylsulfonyl)- imid ionic liquid monolayers spreading on hydroxylated alumina substrate at temperatures from 200 K to 400 K. We develop computational tools to analyze structural properties of molecular arrangement in the emergent monolayer, the structure of the film and the defects spontaneously forming and healing.</div><div><em>Findings:</em> We find that the structure of the film is sensitive to temperature, with the appearance of a crystalline-like phase within the expanding film while the bulk IL is still deeply in the liquid phase. We furthermore show that surface coverage affects the level of order at low temperatures and the number of defects within the film at high temperatures. We relate these results to absolute and relative changes in cohesion energy between ions in the film and adhesion energy generated by hydrogen bonds with the surface.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128602"},"PeriodicalIF":5.2,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242180","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
Modeling the UV absorption spectrum of the hydroxyl anion in water 模拟水中羟基阴离子的紫外吸收光谱
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-23 DOI: 10.1016/j.molliq.2025.128576
Alessio Olivieri , Edoardo Panzetta , Lucrezia Desiderio , Massimiliano Aschi , Mauro Giustini , Marco D’Abramo
{"title":"Modeling the UV absorption spectrum of the hydroxyl anion in water","authors":"Alessio Olivieri ,&nbsp;Edoardo Panzetta ,&nbsp;Lucrezia Desiderio ,&nbsp;Massimiliano Aschi ,&nbsp;Mauro Giustini ,&nbsp;Marco D’Abramo","doi":"10.1016/j.molliq.2025.128576","DOIUrl":"10.1016/j.molliq.2025.128576","url":null,"abstract":"<div><div>In this work, the experimental UV absorption spectrum of water in alkaline conditions has been modeled by capturing the most relevant water molecular clusters, selected by Principal Component Analysis on the structures sampled by classical Molecular Dynamics simulations, and adding the effect of the environment using a QM/MM procedure, the Perturbed Matrix Method. Such an approach allowed the treatment of the relevant molecular clusters with high-level QM methods, while correctly including the effect of the environment, both aspects necessary to accurately reproduce the wavelength of the absorption maximum and the intensity of the experimental spectrum.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128576"},"PeriodicalIF":5.2,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216968","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
Effects of solution composition and operational conditions on the characteristics of particles via oiling-out 溶液组成和操作条件对脱油颗粒特性的影响
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-23 DOI: 10.1016/j.molliq.2025.128603
Shuntaro Amari, Naoki Hayashi, Hikaru Itakura, Hiroshi Takiyama
{"title":"Effects of solution composition and operational conditions on the characteristics of particles via oiling-out","authors":"Shuntaro Amari,&nbsp;Naoki Hayashi,&nbsp;Hikaru Itakura,&nbsp;Hiroshi Takiyama","doi":"10.1016/j.molliq.2025.128603","DOIUrl":"10.1016/j.molliq.2025.128603","url":null,"abstract":"<div><div>In crystallization processes where particles precipitate from a liquid phase, the occurrence of oiling-out often hinders precise control over crystallization and particle characteristics. However, when oiling-out occurs, it can form a solution composition with an exceptionally high concentration driving force. This study explored the utilization of oiling-out, which is typically considered undesirable, aiming at the production of crystalline particles with unconventional characteristics. Specifically, the effect of the unique solution composition formed by oiling-out and multiple operational conditions such as rotation speed and temperature when the oiling-out occurs on the characteristics of crystalline particles was investigated.</div><div>The experimental results show that the particle size and agglomeration behavior were strongly affected by the solution composition. Evaluation using local concentration driving force (Δ<em>C</em><sub>Local</sub>) revealed that the high Δ<em>C</em><sub>Local</sub> generated by oiling-out leads to the precipitation of fine primary particles. Furthermore, secondary particle size increased as Δ<em>C</em><sub>Local</sub> increased. Consequently, it was suggested that the agglomeration degree of crystalline particles can be controlled by the Δ<em>C</em><sub>Local</sub>.</div><div>Additionally, this study experimentally demonstrated that both particle sizes and agglomeration behavior could also be changed by operational conditions. In particular, it was found that the sizes of both primary and secondary particles could be varied by approximately two by adjusting the rotation speed and temperature under the solution composition formed by oiling-out. These findings provide fundamental insights into the utilization of oiling-out as a method for obtaining crystalline particles with unconventional characteristics.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128603"},"PeriodicalIF":5.2,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216910","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
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