Journal of Molecular Liquids最新文献_第7页

Ultrasound-assisted deep eutectic solvents extraction of flavonoids from vine tea: solvent selection, optimization process, extraction mechanism and antioxidant activity in vitro 超声辅助深共晶溶剂提取藤茶黄酮：溶剂选择、工艺优化、提取机理及体外抗氧化活性研究

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-29 DOI: 10.1016/j.molliq.2025.128941

Xu Cai , Yuanguo Xiong , Qiyu Sun , Meiling Wang , Yan Peng , Jintian Tang , Gang Liu , Dan Li

Vine tea is abundant in total flavonoids (TF) with notable bioactive properties. The limited solubility of TF poses significant challenges for the extraction and applications of vine tea. Deep eutectic solvents (DESs) offer significant potential for efficient extraction and broad applications. Due to the variety of available hydrogen bond donors (HBDs) and hydrogen bond acceptors (HBAs), the optimal option of DES is the primary challenge in the specific extraction process. In this work, a DESs screening method is proposed for the TF extraction from vine tea. Under the guidance of the conductor-like screening model for real solvents model (COSMO-RS) and experimental validation, Urea-ChCl with a molar ratio of 2:1 and 30 wt% water is identified as the optimal DES. After optimization, an efficient and green extraction method for TF from vine tea is established. And the yields of TF and the main components, the antioxidant activity of DES extract are superior to those of ethanol extract, which highlights the extraction ability of DES. Furthermore, the extraction mechanism is explored at the level of molecular interactions. The results show that TF functions as HBD and competitively interacts with HBA sites. The most negative intermolecular interaction energy is also observed between the main components of TF and Urea-ChCl. These interaction phenomena mutually supported the thermodynamic property analysis of dihydromyricetin and DESs from the COSMO-RS model. Hence, the present study provided an efficient strategy for the DES selection and the extraction of active ingredients, which greatly streamlined the extraction and preparation process of DES extract.

藤茶含有丰富的总黄酮，具有显著的生物活性。TF的溶解度有限，给藤茶的提取和应用带来了重大挑战。深共晶溶剂（DESs）具有巨大的萃取潜力和广泛的应用前景。由于氢键供体（HBDs）和氢键受体（HBAs）的多样性，DES的最佳选择是具体提取过程中的主要挑战。本研究提出了一种从藤茶中提取TF的DESs筛选方法。在真实溶剂模型类导体筛选模型（cosmos - rs）的指导下，通过实验验证，确定了尿素- chcl的摩尔比为2:1，水质量为30 wt%的最佳DES。优化后，建立了一种高效、绿色的藤茶中TF提取方法。DES提取物的TF产率和主要成分抗氧化活性均优于乙醇提取物，凸显了DES的提取能力。进一步从分子相互作用水平探讨了DES的提取机理。结果表明，TF具有HBD功能，并与HBA位点竞争性相互作用。TF的主要组分与尿素- chcl之间的分子间相互作用能也为负。这些相互作用现象相互支持COSMO-RS模型对二氢杨梅素和DESs的热力学性质分析。因此，本研究为DES的选择和有效成分的提取提供了一种有效的策略，大大简化了DES提取物的提取和制备过程。

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引用次数: 0

Study on the diffusion mechanism and influencing factors of hydrogen in saline solutions based on molecular dynamics simulation 基于分子动力学模拟的氢在盐水溶液中的扩散机理及影响因素研究

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-29 DOI: 10.1016/j.molliq.2025.129029

Wei-rong Li, Chen-hong Guo, Zhen-zhen Dong, Yi-ming Xu, Lu Zou, Ji Qi

Underground hydrogen storage efficiency is largely governed by hydrogen diffusion behavior in saline aqueous environments. Existing data, however, remain limited to diffusion coefficients in pure water or NaCl solutions, leaving a gap in understanding the effects of different salt types, salinity, and temperature. To address this, we conducted molecular dynamics simulations to investigate hydrogen diffusion in various brine systems (NaCl, CaCl₂, MgCl₂) under varying temperatures and salinities. Results show that diffusion coefficients increase with temperature but decrease with rising salinity, with divalent salts (e.g., CaCl₂, MgCl₂) exerting a more pronounced inhibitory effect compared to monovalent salts. Analysis of radial distribution functions and hydrogen bonding revealed that stronger ion–hydrogen interactions and enhanced hydrogen bonding networks under high salinity retard diffusion. The developed model accurately predicts hydrogen diffusion behavior in subsurface reservoirs, offering key insights for evaluating hydrogen loss and optimizing storage efficiency.

地下储氢效率在很大程度上取决于氢在盐水环境中的扩散行为。然而，现有的数据仍然局限于纯水或NaCl溶液中的扩散系数，在理解不同盐类型、盐度和温度的影响方面留下了空白。为了解决这个问题，我们进行了分子动力学模拟，研究了不同温度和盐度下氢在不同盐水体系（NaCl, cacl2, MgCl 2）中的扩散。结果表明，扩散系数随温度升高而增大，随盐度升高而减小，二价盐（如cacl2， MgCl 2）的抑制作用比一价盐更明显。径向分布函数和氢键分析表明，在高盐度条件下，离子-氢相互作用增强，氢键网络增强，阻碍了扩散。该模型可以准确预测地下储层中氢气的扩散行为，为评估氢气损失和优化储存效率提供关键见解。

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引用次数: 0

Molecular mechanisms of nalidixic acid and Cu(II) coadsorption at Al-substituted goethite surfaces 钠二酸与Cu（II）在al取代针铁矿表面共吸附的分子机理

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-28 DOI: 10.1016/j.molliq.2025.129042

Lingyi Li , Meng Luo , Jing Xu , Wei Cheng

Aluminum (Al) substitution in ubiquitous natural goethite significantly alters its physicochemical properties and contaminant binding capacity. However, the coadsorption mechanisms of quinolone antibiotics and co-occurring heavy metals on these Al-modified minerals remain poorly understood. This study investigated the co-binding of nalidixic acid (NA), a model quinolone antibiotic, and Cu(II) on Al-substituted goethites (0–10 mol% Al) under environmentally relevant conditions. Batch adsorption experiments revealed that Al substitution, while not altering overall NA adsorption pH-dependency, significantly enhanced NA uptake. Surface complexation modeling (SCM) successfully quantified these interactions. In the binary NA-goethite system, Al substitution favored the formation of metal-bonded NA complexes. Crucially, in the ternary NA-Cu(II)-goethite system, the presence of Cu(II) markedly enhanced NA adsorption onto Al-substituted goethite, primarily through the formation of Cu(II)-bridged ternary surface complexes. Interestingly, within this ternary system, increasing Al substitution promoted the direct adsorption of both Cu(II) and NA as binary complexes on FeO sites, while slightly decreasing the relative proportion of the ternary goethite-Cu(II)-NA complex. These molecular-scale insights into how Al substitution modulates NA and Cu(II) coadsorption are critical for accurately predicting the environmental fate and transport of quinolone antibiotics in complex, multicomponent geochemical systems.

普遍存在的天然针铁矿中铝的取代显著改变了针铁矿的理化性质和污染物结合能力。然而，喹诺酮类抗生素和共存重金属在这些al修饰矿物上的共吸附机制尚不清楚。本研究研究了模型喹诺酮类抗生素萘啶酸（NA）与Cu（II）在环境相关条件下在Al-取代针铁矿（0-10 mol% Al）上的共结合。批量吸附实验表明，Al取代虽然没有改变NA吸附的总体ph依赖性，但显著提高了NA的吸收。表面络合模型（SCM）成功地量化了这些相互作用。在二元NA-针铁矿体系中，Al取代有利于形成金属键合NA配合物。关键是，在三元NA-Cu(II)-针铁矿体系中，Cu（II）的存在显著增强了NA在al取代针铁矿上的吸附，主要是通过形成Cu（II）桥接的三元表面配合物。有趣的是，在这个三元体系中，增加Al取代促进了Cu（II）和NA作为二元配合物在FeO位点上的直接吸附，而略微降低了三元针铁矿-Cu(II)-NA配合物的相对比例。这些关于Al取代如何调节NA和Cu（II）共吸附的分子尺度见解对于准确预测喹诺酮类抗生素在复杂、多组分地球化学系统中的环境命运和运输至关重要。

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引用次数: 0

Exploring the anticancer potential of chromene-based thiosemicarbazones through in vitro, molecular docking, molecular dynamics simulation and DFT studies 通过体外、分子对接、分子动力学模拟和DFT研究探索铬基硫代氨基脲类化合物的抗癌潜力

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-28 DOI: 10.1016/j.molliq.2025.129019

Jebiti Haribabu , Geetha Madhavan , Monserrat Henríquez Muñoz , Gayathri Dasararaju , Pedro Pablo Zamora , Klaus Bieger , Daniel Moraga , Cesar Echeverria , Arunachalam Arulraj , Ramalinga Viswanathan Mangalaraja

Chromene derivatives have garnered significant attention in medicinal chemistry due to their diverse biological activities, including anticancer potential. In this study, two novel chromene-based thiosemicarbazone derivatives, (E)-2-((4-chloro-2H-chromen-3-yl)methylene)-N-ethylhydrazine-1-carbothioamide (1) and (E)-N-methyl-2-(1-(2-oxo-2H-chromen-3-yl)ethylidene)hydrazine-1-carbothioamide (2), were synthesized and characterized using spectroscopic techniques. Crystal structures of both compounds were elucidated, revealing key hydrogen bonding patterns stabilizing the structures. Their biological activities were evaluated against a panel of cancer cell lines, with both compounds exhibiting selective cytotoxicity toward breast (MCF7 and MDA-MB-231) and bladder (T24) cancer cells while sparing normal cells (MCF-10a). Molecular docking and dynamics simulations demonstrated their ability to interact with the metabotropic glutamate receptor 5 (mGluR5), suggesting their potential as selective anticancer agents. Density Functional Theory (DFT) calculations provided insights into their electronic properties, reinforcing the observed structure-activity relationships. These findings highlight the therapeutic potential of chromene-based thiosemicarbazones and their promise as anticancer agents with high selectivity.

铬衍生物由于具有多种生物活性，包括抗癌潜力，在药物化学领域引起了广泛的关注。本研究合成了两个新的铬基硫代氨基脲衍生物(E)-2-（（4-氯- 2h -铬-3-基）亚甲基）- n-乙基肼-1-碳硫酰胺(1)和(E)- n-甲基-2-（1-（2-氧- 2h -铬-3-基）乙基）肼-1-碳硫酰胺(2)，并用光谱技术对其进行了表征。对两种化合物的晶体结构进行了分析，揭示了稳定结构的关键氢键模式。两种化合物对乳腺癌（MCF7和MDA-MB-231）和膀胱癌（T24）细胞均表现出选择性的细胞毒性，而对正常细胞（MCF-10a）保留作用。分子对接和动力学模拟表明，它们能够与代谢性谷氨酸受体5 （mGluR5）相互作用，这表明它们有可能成为选择性抗癌药物。密度泛函理论（DFT）计算提供了对其电子性质的见解，加强了观察到的结构-活性关系。这些发现突出了铬基硫代氨基脲的治疗潜力及其作为高选择性抗癌药物的前景。

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引用次数: 0

Molecularly-engineered benzazole derived protic ionic liquids enable ultra-low wear and superior corrosion protection 分子工程苯并唑衍生的质子离子液体具有超低磨损和卓越的防腐性能

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-28 DOI: 10.1016/j.molliq.2025.129054

Xia Wang , Qingzhao Cai , Yongtao Zhang , Ting Ying , Genxiang Gong , Shanqin Ge , Long Chen , Wei Li , Qingyun Yang , Yu Wen , Jiang Cheng Li , Xinxin Ruan , Ying Zhang , Jinhong Yu , Kazuhito Nishimura , Nan Jiang , Tao Cai

The strategic modulation of ionic liquid architecture to simultaneously deliver wear resistance and robust corrosion inhibition has emerged as a promising route to energy-efficient, low-emission technologies. Herein, three benzo-heterocyclic protic ionic liquids (PILs) sharing a common anion but distinguished by tailored cations were rationally designed and synthesized for comprehensive tribological and anticorrosion evaluation. Tribological tests revealed that all PILs markedly suppress wear; in particular, [2ABI][2EPME] sustains an exceptionally low wear rate of 2.43 × 10⁻¹⁷ m³•N ⁻¹•m⁻¹ at 1.4 GPa contact pressure—corresponding to 98.6 % and 98.0 % reductions versus dry sliding and commercial PAO6, respectively. Copper corrosion experiments further demonstrated potent inhibition across the series. Multiscale characterization including molecular dynamics simulations, high-resolution transmission electron microscopy, and X-ray photoelectron spectroscopy elucidated that the long, viscous cations and reactive anions synergistically self-assemble into a tenacious, nanometre-scale tribofilm on steel surfaces, shielding the substrate from mechanical and chemical wear. These findings offer molecular-level guidance for engineering next-generation ionic lubricants that combine ultra-low wear with superior corrosion protection.

战略性地调制离子液体结构，同时提供耐磨性和强大的缓蚀性，已经成为节能、低排放技术的一条有前途的途径。本文合理设计和合成了三种具有共同阴离子但由特定阳离子区分的苯并杂环质子离子液体（pil），并对其进行了综合摩擦学和防腐评价。摩擦学测试表明，所有的PILs都能显著抑制磨损；特别是，[2ABI][2EPME]在1.4 GPa接触压力下保持了2.43 × 10−17 m3•N−1•m−1的极低磨损率，与干滑动和商用PAO6相比，分别降低了98.6%和98.0%。铜腐蚀实验进一步证明了整个系列的有效抑制作用。包括分子动力学模拟、高分辨率透射电子显微镜和x射线光电子能谱在内的多尺度表征表明，长而粘的阳离子和活性的阴离子协同自组装成钢表面上坚韧的纳米级摩擦膜，保护基体免受机械和化学磨损。这些发现为工程下一代离子润滑剂提供了分子水平的指导，这些离子润滑剂结合了超低磨损和卓越的防腐性能。

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引用次数: 0

Role of water as a hydrogen-donor in hydrothermal upgrading of unconventional oils: mechanistic insights from deuterium labeling 水作为氢供体在非常规油热液提质中的作用：来自氘标记的机理见解

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-28 DOI: 10.1016/j.molliq.2025.128969

Alexis Tirado , Guillermo Félix , Eder Lugo-Medina , Mikhail A. Varfolomeev , Jorge Ancheyta

Understanding the molecular mechanisms of hydrogenation in aqueous media is essential for advancing hydrothermal upgrading processes of unconventional oils. In these systems, water acts as a hydrogen-donor, facilitating transformations of complex hydrocarbon mixtures into lighter fractions. This study provides a comprehensive review of hydrothermal upgrading research using deuterium tracer techniques to elucidate the hydrogenation mechanisms of oil compounds. This approach enables a comparative understanding of results across various compound classes and reaction conditions, an aspect that has not been previously emphasized in the literature. Emphasis is placed on molecular-level interactions, reactive sites, and solvent effects. The review identifies consistent mechanistic features of deuteration, including preferred hydrogen transfer sites and exchange pathways, which had not been collectively analyzed before. Experimental findings are summarized for both model compounds and complex unconventional oils, examined with and without catalyst precursors and hydrogen-donor solvents. The results suggest that hydrogen incorporation occurs primarily through two mechanisms: free-radical and ionic pathways. By correlating isotopic substitution patterns with structural transformations, this work provides deeper insight into the microscopic role of water and solvent interactions in hydrogenation reactions under complex environments. These findings clarify the elementary steps of hydrothermal upgrading and the solvent-mediated molecular processes that govern transformations in unconventional oil systems. Moreover, the discussion highlights both the progress achieved and the current gaps in methodological approaches, experimental studies, and available data, as well as the interpretative limitations of existing work. Collectively, this review establishes a framework for future systematic and quantitative analyses.

了解水介质中氢化反应的分子机制对推进非常规油热液提质工艺具有重要意义。在这些体系中，水充当氢供体，促进复杂的碳氢化合物混合物转化为较轻的馏分。本文综述了利用氘示踪技术研究油类化合物加氢机理的水热提质研究进展。这种方法可以对不同化合物类别和反应条件下的结果进行比较理解，这是以前文献中没有强调的一个方面。重点放在分子水平的相互作用、反应位点和溶剂效应上。这篇综述确定了氘化的一致的机制特征，包括首选的氢转移位点和交换途径，这在以前没有被集体分析过。总结了模型化合物和复杂非常规油的实验结果，并对有无催化剂前驱体和氢供体溶剂进行了研究。结果表明，氢的掺入主要通过两种机制发生：自由基和离子途径。通过将同位素取代模式与结构转化相关联，这项工作为复杂环境下水和溶剂相互作用在加氢反应中的微观作用提供了更深入的见解。这些发现阐明了热液改造的基本步骤，以及控制非常规油体系转化的溶剂介导的分子过程。此外，讨论强调了已取得的进展和目前在方法方法、实验研究和现有数据方面的差距，以及现有工作的解释性限制。总的来说，这篇综述为未来的系统和定量分析建立了一个框架。

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引用次数: 0

Effects of n-hexadecane on pore wetting kinetics of porous carbon particles by 1H LF-NMR and its improvement on the flotation recovery 正十六烷对多孔碳颗粒1H LF-NMR润湿动力学的影响及其对浮选回收率的改善作用

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-28 DOI: 10.1016/j.molliq.2025.129031

Chengping Deng , Teng He , Xingcai Yu , Haiyang He , Yuqiang Mao , Han Wang , Dianwen Liu

The wettability has an important effect on the floatability of carbon particles (low-rank coal and fly ash), including surface and pore wettability. The pore wettability of the porous carbon particles is a dynamic process and can further affect their surface wettability. In order to enhance the flotation performance of porous carbon particles, the roles of n-hexadecane on their pore wetting kinetics, chemical properties and surface hydrophobicity were studied by six classic flotation kinetic models, ¹H low-field nuclear magnetic resonance (¹H LF-NMR), fourier transform infrared spectroscopy (FTIR), contact angle and flotation experiments. ¹H LF-NMR could accurately characterize the volume of pure water and n-hexadecane in the pores of the particles. The wetting processes of total pores in the particles wetted by pure water and n-hexadecane both fitted the first-order model with rectangular distribution. However, the pore wetting degree and rate of the particles in n-hexadecane at the same time were all smaller than those in pure water. A larger number of methyl and methylene contained in n-hexadecane could physically adsorbed to the particles by the van der Waals forces, resulting in an increase of surface hydrophobicity. Therefore, the good flotation performance of the porous particles was achieved by non-polar liquid n-hexadecane. This work attempts to provide a new inspiration for the efficient flotation of porous carbon particles.

润湿性对碳颗粒（低阶煤和粉煤灰）的可浮性有重要影响，包括表面润湿性和孔隙润湿性。多孔碳颗粒的孔隙润湿性是一个动态过程，并会进一步影响其表面润湿性。为了提高多孔碳颗粒的浮选性能，通过6种经典的浮选动力学模型、1H低场核磁共振（1H LF-NMR）、傅里叶红外光谱（FTIR）、接触角和浮选实验，研究了正十六烷对多孔碳颗粒孔隙润湿动力学、化学性质和表面疏水性的影响。1H LF-NMR可以准确表征颗粒孔隙中纯水和正十六烷的体积。纯水和正十六烷润湿颗粒总孔隙的润湿过程均符合矩形分布的一阶模型。但同时，正十六烷中颗粒的孔隙润湿程度和润湿速率均小于纯水。正十六烷中含有较多的甲基和亚甲基可以通过范德华力物理吸附到颗粒上，导致表面疏水性增加。因此，非极性液体正十六烷可实现多孔颗粒的良好浮选性能。本工作试图为多孔碳颗粒的高效浮选提供新的启示。

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引用次数: 0

Dual-mode detection discrepancies: Nanobubble state regulation by solution environments 双模检测差异：溶液环境对纳米泡状态的调节

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-28 DOI: 10.1016/j.molliq.2025.129037

Rongrong Wang, Zengmin Lun, Tao Ma, Jie Zhang, Yongqiang Tang, Suobing Zhang

To address the inherent limitations of conventional optical characterization in probing bulk nanobubbles (BNBs), this study applies resistive pulse sensing (RPS) and nanoparticle tracking analysis (NTA) for comparative electro-optical characterization, establishing a dual-mode analytical framework to probe BNB dynamics across distinct solution environments. The results demonstrate that in aqueous systems, the hydrodynamic diameter (median diameter, X₅₀ = 185 nm) detected by NTA for capturing BNB clusters is significantly larger than the size (X₅₀ = 90 nm) detected by RPS, a technique that identifies the core volume through microporous separation. Surfactants inhibit aggregation through interfacial adsorption, thereby reducing RPS-NTA discrepancies, though solvation layer effects persist. Electrolytes amplify RPS-NTA detection differences via electrical double-layer compression. In mixed systems, nonionic surfactant Tween-80 maintains stability under high ionic strength via steric hindrance, while zwitterionic surfactant SB-16 exhibits solvation layer thickening from headgroup reorientation. Crucially, RPS demonstrates superior concentration measurement sensitivity, while zeta potential measurements remain modality-independent. The RPS-NTA dual-mode approach reveals distinct NB physical-state responses to light scattering versus electrical pulses, sensitively tracks solution-mediated cascade regulation of interfacial structures and aggregation dynamics, and offers a robust framework for BNB engineering in complex fluids.

为了解决传统光学表征在探测体积纳米气泡（BNB）时的固有局限性，本研究应用电阻脉冲传感（RPS）和纳米颗粒跟踪分析（NTA）进行比较电光表征，建立双模分析框架，在不同的溶液环境中探测体积纳米气泡（BNB）动力学。结果表明，在水体系中，NTA检测到的捕获BNB簇的水动力直径（中值直径，X50 = 185 nm）明显大于RPS检测到的尺寸（X50 = 90 nm）， RPS是一种通过微孔分离识别核心体积的技术。表面活性剂通过界面吸附抑制聚集，从而减少RPS-NTA差异，尽管溶剂化层效应仍然存在。电解质通过电双层压缩放大RPS-NTA检测差异。在混合体系中，非离子表面活性剂Tween-80通过位阻在高离子强度下保持稳定性，而两性表面活性剂SB-16则通过头基重定向使溶剂化层增厚。至关重要的是，RPS表现出优越的浓度测量灵敏度，而zeta电位测量保持模态无关。RPS-NTA双模方法揭示了NB对光散射和电脉冲的不同物理状态响应，灵敏地跟踪了溶液介导的界面结构和聚集动力学的级联调节，并为复杂流体中的BNB工程提供了一个强大的框架。

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引用次数: 0

Effects of surfactant adsorption and lipid coating on the chaining of ferrofluid droplets in nematic liquid crystals 表面活性剂吸附和脂包覆对向列相液晶中铁磁流体液滴链化的影响

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-28 DOI: 10.1016/j.molliq.2025.129044

Varun Chandrasekar, Xuzhi Hu, Jian Ren Lu, Ingo Dierking

Dispersing ferrofluids in liquid crystals (LCs) creates unique systems with magnetic properties that exhibit fascinating phenomena, such as droplet chaining. The system of dispersed ferrofluid droplets resembles LC-microparticle dispersions, and the droplet chaining is facilitated by the defects in the LC director field induced by the dispersed ferrofluids. This work explores how coating the dispersed ferrofluid droplets with surfactants or lipids stabilizes the droplet chain formation in LCs. The creation and behaviour of ferrofluid droplet chains in nematic 5CB, (4-Cyano-4′-pentylbiphenyl), with the addition of the individual surfactants and lipids was compared to those created in their absence. The effectiveness of a surfactant was determined by the director field disturbance around the chain and the effectiveness in the formation of consistent droplet chains. The translation of these chains on application of external magnetic field is examined. The boundary layer, which is formed at the interface between the ferrofluid and the LC, is estimated for the various surfactants and lipids. Integrating liquid crystals (LCs), ferrofluids, and amphiphilic compounds, along with specific functional elements, can lead to novel materials and new applications.

在液晶（lc）中分散铁磁流体创建了具有磁性的独特系统，表现出迷人的现象，例如液滴链。分散的铁磁流体液滴体系类似于LC-微粒的分散体系，分散的铁磁流体在LC导向场中引起的缺陷促进了液滴的链化。这项工作探讨了如何用表面活性剂或脂质涂覆分散的铁磁流体液滴来稳定液滴链的形成。研究了向列相5CB（4-氰基-4′-戊基联苯）中添加表面活性剂和脂质的铁磁流体液滴链的形成和行为，并与不添加表面活性剂和脂质的铁磁流体液滴链进行了比较。表面活性剂的有效性取决于链周围的指向场扰动和形成一致液滴链的有效性。研究了这些链在外加磁场作用下的平移。对于各种表面活性剂和脂类，估计了在铁磁流体和LC之间的界面上形成的边界层。集成液晶（lc），铁磁流体，两亲化合物，以及特定的功能元素，可以导致新的材料和新的应用。

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引用次数: 0

Effect of surfactant-modified bulk micro-nanobubbles on quartz aggregation and particle-bubble attachment in flotation 表面活性剂改性块状微纳泡对浮选中石英聚集和颗粒泡附着的影响

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-27 DOI: 10.1016/j.molliq.2025.128994

Shaoqi Zhou , Sijin Wang , Ugur Ulusoy , Guangyuan Xie , Xiangning Bu

Bulk micro-nanobubbles (BMNBs) play a crucial role in regulating particle-bubble interactions during flotation; however, the influence of different surfactants on BMNB properties and their underlying mechanisms in fine mineral flotation remains unclear. To address this gap, this study systematically investigated the effects of BMNBs generated with different surfactant types and concentrations on quartz flotation performance, particle aggregation characteristics, and particle-bubble attachment dynamics. Flotation tests, in-situ particle size distribution (PSD) analyses, and three-phase contact line (TPCL) measurements revealed that increasing surfactant concentration led to higher BMNB numbers, size adjustment, and improved stability, thereby significantly enhancing quartz aggregation and bubble attachment, ultimately improving flotation recovery. Among the tested surfactants, ionic surfactant-derived BMNBs (e.g., cetyltrimethylammonium, CTAB) exhibited a stronger promotion of particle-bubble attachment and floc formation compared to nonionic polyethylene glycol 400 (PEG400), while sodium oleate (NaOl)-derived BMNBs, despite their increased number, exhibited stronger negative charge, which enhanced electrostatic repulsion between particles and bubbles, limiting attachment efficiency. TPCL results further showed that with increasing surfactant concentration, the liquid film drainage and rupture processes were hindered by enhanced Marangoni effects and interfacial potentials, delaying TPCL formation. Nevertheless, in flotation systems, the synergistic action of collectors and BMNBs substantially increased particle-bubble collision frequency and aggregation efficiency, resulting in continuous improvement of flotation performance. Overall, surfactant type and concentration govern the number, size, and interfacial properties of BMNBs, which in turn control the formation and structure of bubble flocs, thereby dominating quartz aggregation and attachment kinetics. This study elucidates the mechanisms of BMNBs in mineral flotation and provides theoretical and practical insights into optimizing BMNB-assisted fine particle flotation.

大块微纳气泡在浮选过程中对颗粒-气泡相互作用起着至关重要的调节作用；然而，不同表面活性剂对BMNB性能的影响及其在细粒矿物浮选中的作用机理尚不清楚。为了解决这一空白，本研究系统地研究了不同表面活性剂类型和浓度对石英浮选性能、颗粒聚集特性和颗粒-气泡附着动力学的影响。浮选试验、原位粒度分布（PSD）分析和三相接触线（TPCL）测量结果表明，表面活性剂浓度的增加导致bbmb数量增加、粒度调整和稳定性提高，从而显著增强石英聚集和气泡附着，最终提高浮选回收率。在所测试的表面活性剂中，离子表面活性剂衍生的BMNBs（如十六烷基三甲基铵，CTAB）比非离子聚乙二醇400 （PEG400）具有更强的促进颗粒-气泡附着和絮团形成的作用，而油酸钠衍生的BMNBs尽管数量增加，但具有更强的负电荷，从而增强了颗粒与气泡之间的静电排斥，限制了附着效率。结果进一步表明，随着表面活性剂浓度的增加，Marangoni效应和界面电位的增强阻碍了液膜的排水和破裂过程，延缓了TPCL的形成。然而，在浮选系统中，捕收剂和bmnb的协同作用大大提高了颗粒气泡碰撞频率和聚集效率，从而使浮选性能不断提高。总体而言，表面活性剂的类型和浓度决定了bmnb的数量、大小和界面性质，从而控制了气泡絮凝体的形成和结构，从而控制了石英的聚集和附着动力学。本研究阐明了bmnb在矿物浮选中的作用机理，为优化bmnb辅助细颗粒浮选提供了理论和实践见解。

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