Journal of Molecular Liquids最新文献_第10页

Molecular insights into dual competitive modes of CH4/CO2 in shale nanocomposites: Implications for CO2 sequestration and enhanced gas recovery in deep shale reservoirs 页岩纳米复合材料中 CH4/CO2 双重竞争模式的分子洞察：对深层页岩储层中二氧化碳封存和提高天然气采收率的影响

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-10-29 DOI: 10.1016/j.molliq.2024.126359

Qiujie Chen , Liang Huang , Qin Yang , Zhenyao Xu , Baohua Tian , Xinni Feng , Xingdong Qiu , Lu Wang , Yisheng Liu , Zhengfu Ning , Bei Liu

CO₂ enhanced shale gas recovery has significant potential for improving the recovery rate of adsorbed gas and facilitating the geological sequestration of CO₂. Nevertheless, the feasibility and microscopic mechanisms of CO₂ enhanced gas recovery in deep shale gas reservoirs remain to be elucidated. In this study, a quartz-kerogen slit model was constructed to represent the shale composite nanopores of deep shale reservoirs. Utilizing the grand canonical Monte Carlo and molecular dynamics methods, the adsorption and diffusion behavior of CH₄, CO₂ and their mixtures was investigated under high-temperature and high-pressure conditions representative of deep shale reservoirs. The influences of temperature, pressure and aperture size were analyzed. The microscopic mechanisms governing the CH₄/CO₂ competitive adsorption in deep shale nanopores were uncovered by considering the competitive interactions between different rock constituents and quantifying the various gas storage states. The results show that the adsorption capacity of CO₂ is greater than that of CH₄ under the deep shale reservoir conditions. The replacement efficiency of CH₄ by CO₂ is higher in small shale pores. High temperature has a more significant negative impact on the adsorption of CO₂ compared to that of CH₄. Compared to mid-deep shale reservoirs, the nanopores of deep shale reservoirs have a higher proportion of free CH₄/CO₂ states. Quartz exhibits greater affinity for CH₄/CO₂ than kerogen, but kerogen possesses a larger specific surface area, resulting in a higher adsorption capacity per unit volume. The hierarchy of CH₄/CO₂ diffusion capacity in various storage states is as follows: dissolved gas in the kerogen matrix < adsorbed gas on the quartz surface < adsorbed gas on the kerogen surface < free gas in the pore center. This study improves the understanding of CO₂ enhanced gas recovery in deep shale gas reservoirs.

二氧化碳强化页岩气采收在提高吸附气采收率和促进二氧化碳地质封存方面具有巨大潜力。然而，在深层页岩气藏中进行二氧化碳强化采气的可行性和微观机理仍有待阐明。本研究构建了一个石英-角质狭缝模型来表示深层页岩气藏的页岩复合纳米孔隙。利用大规范蒙特卡洛和分子动力学方法，研究了具有代表性的深层页岩储层高温高压条件下 CH4、CO2 及其混合物的吸附和扩散行为。分析了温度、压力和孔径大小的影响因素。通过考虑不同岩石成分之间的竞争性相互作用和量化各种气体储存状态，揭示了深层页岩纳米孔隙中 CH4/CO2 竞争性吸附的微观机制。结果表明，在深层页岩储层条件下，CO2 的吸附能力大于 CH4。在小的页岩孔隙中，CO2 对 CH4 的置换效率更高。与 CH4 相比，高温对 CO2 的吸附有更明显的负面影响。与中深层页岩储层相比，深层页岩储层的纳米孔隙中游离的 CH4/CO2 状态比例更高。石英对 CH4/CO2 的亲和力大于角质，但角质具有更大的比表面积，因此单位体积的吸附能力更高。在各种储存状态下，CH4/CO2 扩散能力的层次结构如下：溶解在角质层基质中的气体；吸附在石英表面的气体；吸附在角质层表面的气体；游离在孔隙中心的气体。这项研究加深了人们对深层页岩气藏中二氧化碳强化采气的理解。

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引用次数: 0

Surfactant-enhanced dispersion stability of cellulose nanocrystals and enhanced oil recovery performance 表面活性剂增强纤维素纳米晶体的分散稳定性并提高采油性能

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-10-29 DOI: 10.1016/j.molliq.2024.126357

Cailing Zheng , Zi Wang , Xinying Zhang , Yanping Wang , Longli Zhang

Cellulose nanocrystals (CNCs) have attracted more and more attention in EOR. CNCs are abundant and renewable, with nanoscale dimensions, excellent rheological properties, and easy-to-modify surface properties. However, the colloid stability of CNCs under high salinity conditions is poor, which limits their application in enhanced oil recovery (EOR). In order to improve the stability of CNCs in the salt environment, the effect of the mixed system of sodium dodecyl benzenesulfonate (SDBS) and polyoxyethylene sorbitan monooleate (Tween 80) on the dispersion stability of CNCs in the presence of different valence salt ions was investigated systematically. The dispersion stability of CNCs was investigated by using the ζ-potential and dynamic light scattering (DLS) techniques. The mixed surfactants improved the dispersion stability of CNCs within the studied salt ion concentration range (Na⁺ ≤ 300 mM, Ca²⁺ ≤ 10 mM, Mg²⁺ ≤ 10 mM). The stabilization mechanism of CNCs was explained by the electrostatic effect and spatial stabilization effect. In the presence of salt ions, the adsorption behavior of mixed surfactants on the surface of CNCs in the presence and absence of crude oil was revealed through molecular dynamics (MD) simulations. Microscopic displacement experiments indicated that due to the small particle size of CNCs in salt environments, the pores were not blocked, resulting in a significant improvement in the oil displacement performance.

纤维素纳米晶体（CNCs）在 EOR 领域受到越来越多的关注。纤维素纳米晶体资源丰富且可再生，具有纳米级尺寸、优异的流变特性和易于改性的表面特性。然而，CNC 在高盐度条件下的胶体稳定性较差，限制了其在强化采油（EOR）中的应用。为了提高 CNCs 在盐环境中的稳定性，本文系统研究了十二烷基苯磺酸钠（SDBS）和聚氧乙烯山梨醇单油酸酯（Tween 80）混合体系对不同价态盐离子存在下 CNCs 分散稳定性的影响。采用ζ电位和动态光散射（DLS）技术研究了 CNCs 的分散稳定性。在所研究的盐离子浓度范围内（Na+ ≤ 300 mM、Ca2+ ≤ 10 mM、Mg2+ ≤ 10 mM），混合表面活性剂提高了 CNCs 的分散稳定性。静电效应和空间稳定效应解释了 CNC 的稳定机制。通过分子动力学（MD）模拟揭示了在盐离子存在和不存在原油的情况下，混合表面活性剂在 CNCs 表面的吸附行为。显微置换实验表明，由于 CNCs 在盐环境中的粒径较小，因此孔隙不会被堵塞，从而显著提高了石油置换性能。

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引用次数: 0

Synthesis and evaluation of anticorrosive properties of cationic benzenesulphonamide surfactants on carbon steel under sweet conditions: Empirical and computational investigations 阳离子苯磺酰胺表面活性剂的合成及其在甜条件下对碳钢防腐性能的评估：经验和计算研究

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-10-29 DOI: 10.1016/j.molliq.2024.126363

Kamal Shalabi , Hany M. Abd El-Lateef , Mohamed M. Hammouda , Ahmed H. Tantawy

In this study, three cationic surfactants bearing a benzenesulphonamide moiety as corrosion inhibitors (PSA-8, PSA-10, PSA-12) were synthesized using a straightforward two-step process. Their chemical structures were investigated via spectroscopic tools such as ¹H and ¹³C NMR. The surface activity of as-prepared cationic surfactants was examined. To evaluate the effectiveness of these surfactants in the corrosion protection of carbon steel pipelines (C1018-steel) in a CO₂-3.5 % NaCl environment, several techniques were used, including electrochemical measurements (potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) techniques), surface morphology examinations applying X-ray photoelectron spectroscopy (XPS) analysis, density functional theory (DFT) calculations, and Monte Carlo (MC) simulations. Notably, the corrosion efficiency of the PSA surfactants was compared with previously reported cationic surfactants containing the CN group (i.e., an electron-withdrawing group). The experimental results showed excellent inhibition performance of the PSA surfactants, with inhibition capacities ranging from 92.8 % to 97.0 %. This indicates that removing the CN group has significantly enhanced the corrosion inhibition efficiency, shedding light on the electronic effect as well as the adsorption and corrosion processes. Analysis of the Tafel data indicated that these surfactants functioned as mixed-type inhibitors and followed the Langmuir isotherm model in their adsorption on the carbon steel interface and the corrosive medium. XPS analysis confirmed the establishment of a shielding barrier at the interface of the carbon steel. DFT calculations were employed to establish the correlations between theoretical parameters and experimental observations, thereby validating their connection. Moreover, the employment of MC simulations validated the efficacy of the adsorption properties of the synthesized surfactants on the iron (1 1 0) surface. Ultimately, this investigation provides substantial insights into the development and formulation of bioactive inhibitors characterized by their potent inhibitory effectiveness.

本研究采用简单的两步法合成了三种含有苯磺酰胺分子的阳离子表面活性剂（PSA-8、PSA-10 和 PSA-12）作为缓蚀剂。通过 1H 和 13C NMR 等光谱工具研究了它们的化学结构。研究了制备的阳离子表面活性剂的表面活性。为了评估这些表面活性剂在二氧化碳-3.5% NaCl 环境中保护碳钢管道（C1018-steel）免受腐蚀的效果，研究人员采用了多种技术，包括电化学测量（电位极化（PDP）和电化学阻抗光谱（EIS）技术）、应用 X 射线光电子能谱（XPS）分析的表面形貌检查、密度泛函理论（DFT）计算和蒙特卡罗（MC）模拟。值得注意的是，PSA 表面活性剂的腐蚀效率与之前报道的含有 CN 基团（即电子抽离基团）的阳离子表面活性剂进行了比较。实验结果表明 PSA 表面活性剂具有出色的抑制性能，抑制能力从 92.8% 到 97.0%。这表明除去 CN 基团后，缓蚀效率显著提高，从而揭示了电子效应以及吸附和腐蚀过程。Tafel 数据分析表明，这些表面活性剂是混合型抑制剂，在碳钢界面和腐蚀介质上的吸附遵循 Langmuir 等温线模型。XPS 分析证实在碳钢界面上建立了屏蔽屏障。利用 DFT 计算建立了理论参数与实验观察之间的相关性，从而验证了它们之间的联系。此外，利用 MC 模拟验证了合成表面活性剂在铁（1 1 0）表面的吸附性能。最终，这项研究为开发和配制具有强大抑制作用的生物活性抑制剂提供了重要启示。

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引用次数: 0

Comparison of liquid–liquid phase equilibrium behavior of acetonitrile–water system using choline chloride salt and water-based deep eutectic solvent 使用氯化胆碱盐和水基深共晶溶剂的乙腈-水体系液-液相平衡行为比较

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-10-29 DOI: 10.1016/j.molliq.2024.126330

Safie Farahi , Hamid Reza Mortaheb , Babak Mokhtarani , Kourosh Tabar Heydar

The liquid–liquid equilibrium (LLE) data for the ternary systems of (acetonitrile (ACN) + water (W) + choline chloride (ChCl)) and (ACN + W + water-based deep eutectic solvent (WDES) consisting of ChCl:W (1:3)) were measured at 298 K. The consistency of tie-lines was verified by the Bachman and Othmer–Tobias correlations. ChCl as an organic salt and its WDES (within the water content range of less than 50 w%) as green extractants represent feasible performances in terms of selectivity and distribution coefficients for separation of water from acetonitrile-water system in comparison to other inorganic salts and hydrophobic DESs. ChCl in the (ACN + W + ChCl) system can separate water from the solution in the form of hydrate ions while WDES in the (ACN + W + WDES) system tends to absorb water by intermolecular forces. The experimental data of the (ACN + W + ChCl) system was correlated using the symmetric electrolyte non-random two liquid (e-NRTL) model while the equilibrium data of the (ACN + W + WDES) system was correlated using NRTL and universal quasi-chemical activity coefficient (UNIQUAC) models. ChCl in the form of salt represents a better separation performance than WDES for water removal from the acetonitrile mixture. Meanwhile, WDES might be considered to be superior compared to ChCl in terms of regeneration energy consumption and operating considerations.

在298 K的温度下测量了乙腈（ACN）+水（W）+氯化胆碱（ChCl）和ACN+W+由ChCl:W（1:3）组成的水基深共晶溶剂（WDES）三元体系的液液平衡（LLE）数据，并通过Bachman和Othmer-Tobias相关性验证了平衡线的一致性。与其他无机盐和疏水性DES相比，作为有机盐的ChCl及其WDES（含水率范围小于50 w%）作为绿色萃取剂，在从乙腈-水体系中分离水的选择性和分配系数方面表现出可行的性能。ACN + W + ChCl）体系中的 ChCl 能以水合物离子的形式将水从溶液中分离出来，而（ACN + W + WDES）体系中的 WDES 则倾向于通过分子间作用力吸水。使用对称电解质非随机双液（e-NRTL）模型对（ACN + W + ChCl）体系的实验数据进行了关联，而使用 NRTL 和通用准化学活度系数（UNIQUAC）模型对（ACN + W + WDES）体系的平衡数据进行了关联。在从乙腈混合物中去除水分方面，盐形式的 ChCl 比 WDES 具有更好的分离性能。同时，就再生能耗和操作考虑而言，WDES 可被视为优于 ChCl。

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引用次数: 0

Novel synthesis of GG-g-PAN based hydrolyzed products exclusion of congo red and methylene blue dyes undertaken aqueous medium for spectroscopic investigations 基于 GG-g-PAN 的水解产物的新型合成方法，排除水介质中的刚果红和亚甲基蓝染料，用于光谱研究

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-10-29 DOI: 10.1016/j.molliq.2024.126346

Ishika Pal , Lalita Chopra , Sasireka Rajendran , P. Lalitha , Kaushik Pal , Nidhi Asthana , María Gabriela Paraje

Untreated industrial waste discharged to the surrounding water streams comprises of harmful contaminants which can harm the environment. In this work, GG-g-PAN and hydrolyzed grafted copolymers were tested for their ability to remove Congo-red (CR) and methylene blue (MB) dyes from water. GG was modified through graft copolymerization of acrylonitrile (AN) and subsequent hydrolysis to attain the GG-g-2HPAN and GG-g-4HPAN respectively. Physico-chemical changes and surface morphology were elucidated by x-ray diffraction (XRD), scanning electron microscopy (SEM), high-resolution scanning electron microscopy (HR-TEM), thermogravimetric analysis (TGA), energy dispersive x-ray spectroscopy (EDS), Fourier transform infrared spectroscopy (FTIR) and swelling. In relation to different process variables, the adsorption capacity for CR and MB dyes was investigated and modelled using suitable adsorption isotherms and kinetic models. The highest adsorption capacity exhibited by GG-g-4HPAN was 81% for congo red and 94.31% for methylene blue dye. The Langmuir isotherm, pseudo-second-order KM, Boyd’s KM, Elovich KM and WM IPD model were the best-fitted models for the adsorption equilibria and kinetic data respectively. Reusability studies were carried out for four consecutive cycles to comprehend environmental sustainability.

未经处理的工业废物排放到周围的水流中，其中的有害污染物会对环境造成危害。本研究测试了 GG-g-PAN 和水解接枝共聚物去除水中刚果红（CR）和亚甲基蓝（MB）染料的能力。通过丙烯腈（AN）接枝共聚改性 GG，然后进行水解，分别得到 GG-g-2HPAN 和 GG-g-4HPAN。通过 X 射线衍射 (XRD)、扫描电子显微镜 (SEM)、高分辨率扫描电子显微镜 (HR-TEM)、热重分析 (TGA)、能量色散 X 射线光谱 (EDS)、傅立叶变换红外光谱 (FTIR) 和溶胀等方法阐明了物理化学变化和表面形貌。针对不同的工艺变量，研究了 CR 和 MB 染料的吸附容量，并使用合适的吸附等温线和动力学模型进行了建模。GG-g-4HPAN 对刚果红和亚甲基蓝染料的最高吸附容量分别为 81% 和 94.31%。朗缪尔等温线、伪二阶 KM、Boyd's KM、Elovich KM 和 WM IPD 模型分别是吸附平衡和动力学数据的最佳拟合模型。为了解环境的可持续性，连续进行了四个周期的可重复使用性研究。

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引用次数: 0

The adsorption of p-hydroxybenzoic acid on graphene oxide under different pH and in-situ desorption in direct current electric field 不同 pH 值下对羟基苯甲酸在氧化石墨烯上的吸附以及直流电场下的原位解吸

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-10-29 DOI: 10.1016/j.molliq.2024.126369

Pengcheng Zou, Sisi Cheng, Xueyu Wang, MingJun Chen, Xiaoxuan Wei, Guangcai Ma, Haiying Yu

The development and ongoing optimization of measures to reduce and eliminate p-hydroxybenzoic acid (p-HBA) in industrial wastewater are significant due to its potential carcinogenic effect and bio-recalcitrant. Graphene oxide (GO) is an ideal adsorbent for removing aromatic acids and achieving adsorbent recovery and resource conservation. In this study, the adsorption properties of p-HBA onto GO at different pH values and the regeneration mechanism of adsorbent under varying electric field intensities were analyzed using molecular dynamics (MD) simulation. The simulation results demonstrate that GO exhibits preferable adsorption capabilities for p-HBA at low pH, and van der Waals (vdW) interaction plays a leading role. However, the adsorption stability decreases at high pH (particularly pH > 9.3) with most p-HBA desorption from the GO surface. When an electric field of 1.0 V/nm is applied to the acidic system (HGO_HBA_HBA⁻), the total adsorption interaction energy between GO and p-HBA decreases but remains high (−1836.93 kJ/mol). When a 0.6 V/nm electric field is added to the alkaline system (GO²⁻_HBA²⁻), the vdW and electrostatic interaction energies are recorded as −35.34 kJ/mol and 3546.97 kJ/mol. The vdW interaction is weak, and electrostatic repulsion increases, facilitating the desorption of p-HBA from the GO surface. This work aims to share insights into the microscopic removal mechanism of p-HBA on the GO surface under different pH values and provide a theoretical perspective on the regeneration mechanism of GO.

由于对羟基苯甲酸（p-HBA）具有潜在的致癌作用和生物螯合作用，因此开发和不断优化减少和消除工业废水中对羟基苯甲酸（p-HBA）的措施意义重大。氧化石墨烯（GO）是去除芳香酸的理想吸附剂，可实现吸附剂回收和资源节约。本研究利用分子动力学（MD）模拟分析了不同 pH 值下对-HBA 在 GO 上的吸附特性以及不同电场强度下吸附剂的再生机理。模拟结果表明，在低 pH 值条件下，GO 对 p-HBA 具有较好的吸附能力，其中范德华（vdW）相互作用起了主导作用。然而，在 pH 值较高时（尤其是 pH 值为 9.3 时），吸附稳定性下降，大部分 p-HBA 会从 GO 表面解吸。当对酸性体系（HGO_HBA_HBA-）施加 1.0 V/nm 的电场时，GO 和 p-HBA 之间的总吸附相互作用能降低，但仍然很高（-1836.93 kJ/mol）。当在碱性体系（GO2-_HBA2-）中加入 0.6 V/nm 的电场时，vdW 和静电相互作用能分别为 -35.34 kJ/mol 和 3546.97 kJ/mol。vdW 作用较弱，而静电斥力增加，从而促进了对-HBA 从 GO 表面的解吸。这项工作旨在分享不同 pH 值条件下 p-HBA 在 GO 表面微观脱附机理的见解，并为 GO 的再生机理提供一个理论视角。

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引用次数: 0

Molecular mechanism and process of efficient separation of tert-butanol and water azeotrope using tetraethylammonium chloride-based deep eutectic solvents 使用四乙基氯化铵深共晶溶剂高效分离叔丁醇和水共沸物的分子机理和过程

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-10-28 DOI: 10.1016/j.molliq.2024.126343

Jun Li, Renting Li, Suying Chu, Xuebin Liu, Lei Li, Zhanhua Ma, Lanyi Sun

Tert-butanol (TBA) is a crucial solvent in the chemical and pharmaceutical industries. However, an azeotrope forms with water during its production process, making separation via traditional distillation methods challenging. This study employed the COSMO-Segment Activity Coefficient (COSMO-SAC) model to screen deep eutectic solvents (DESs) for the separation of the TBA-water azeotrope via extractive distillation (ED). Three DESs were selected and prepared: DES1 (tetraethylammonium chloride (TEAC): acetamide (1:2 M ratio)), DES2 (TEAC: ethylene glycol (EG) (1:2 M ratio)), and DES3 (TEAC: imidazole: EG (1:2:1 M ratio)). Vapor-liquid equilibrium (VLE) data for the TBA-water-DES systems were measured at 101.3 kPa. The results indicated that at 20 % (mole fraction) DES, all DESs disrupted the azeotrope, with DES3 proving the most effective. The Non-Random Two-Liquid (NRTL) model accurately fitted the experimental data. Quantum chemical analysis showed stronger interactions between the DES and water compared to TBA, leading to the disruption of the azeotrope. Process optimization of DES3-ED, using total annual cost (TAC) as the objective function, revealed significantly better economic performance compared to the conventional EG-ED process.

叔丁醇（TBA）是化工和制药行业的重要溶剂。然而，在其生产过程中会与水形成共沸物，因此通过传统蒸馏方法进行分离具有挑战性。本研究采用 COSMO-分段活性系数（COSMO-SAC）模型筛选深共晶溶剂（DES），以便通过萃取蒸馏（ED）分离 TBA-水共沸物。筛选并制备了三种 DES：DES1（四乙基氯化铵（TEAC）：乙酰胺（1:2 M 比例））、DES2（TEAC：乙二醇（EG）（1:2 M 比例））和 DES3（TEAC：咪唑：EG（1:2:1 M 比））。在 101.3 kPa 的压力下测量了 TBA-水-DES 系统的气液平衡 (VLE) 数据。结果表明，当 DES 占 20%（摩尔分数）时，所有 DES 都能破坏共沸物，其中 DES3 效果最好。非随机双液（NRTL）模型准确地拟合了实验数据。量子化学分析表明，与 TBA 相比，DES 与水之间的相互作用更强，从而破坏了共沸物。以年度总成本（TAC）为目标函数，对 DES3-ED 进行了工艺优化，结果显示其经济效益明显优于传统的 EG-ED 工艺。

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引用次数: 0

Phase behavior and biological activity of lyotropic liquid crystal systems doped with 1,2,3-triazole derivative 掺杂 1,2,3-三唑衍生物的各向同性液晶系统的相行为和生物活性

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-10-28 DOI: 10.1016/j.molliq.2024.126352

Natalia Selivanova , Marina Shulaeva , Alexandra Voloshina , Vyacheslav Semenov

Heterocyclic compounds are important for the synthesis of pharmaceuticals, especially substituted triazoles, which have high biological activity. The development of approaches to the creation of delivery systems for bioactive heterocyclic compounds is of particular importance for improving the biopharmaceutical aspects of therapy. In this work, we report synthesis and characterization of a new 1,2,3-triazole: ethyl 2-((1-decyl-1H-1,2,3-triazol-4-yl)methyl)-3-oxobutanoate (TR). The efficient incorporation into lyotropic mesophases as a drug delivery platform demonstrated. Polarized optical microscopy studies confirmed formation of a lyotropic mesophase in the binary P123/TR system as well as in tertiary systems with added water, ethanol, and DMSO. This allows to dope 5 % of triazole into lyomesophases. IR and UV spectroscopy studies detected intermolecular interactions occurring in the P123/TR system. Release of TR from binary and tertiary lyomesophases was studied. Impacts of composition and temperature on the release time were analyzed. Evaluation of cytotoxicity to M-Hela and HuTu-80 cancer lines and Chang Liver living cells revealed antitumor properties of the studied substituted 1,2,3-triazole. The lowest IC₅₀ of TR is 57 μg·mL⁻¹ toward HuTu-80. This is at the level of the reference drug Fluconazol. For the P123/DMSO/TR LLC system in concentration range of 31.3–124 µg·ml⁻¹, the viability percentage of liver cells is comparable to those of cancer cells. These results demonstrate the potential opportunity for application LLC P123/DMSO used as a TR delivery for and enhance its antitumor effect.

杂环化合物是合成药物的重要原料，尤其是具有高生物活性的取代三唑类化合物。开发生物活性杂环化合物的给药系统对于改善生物制药方面的治疗尤为重要。在这项工作中，我们报告了一种新的 1,2,3-三唑：2-((1-癸基-1H-1,2,3-三唑-4-基)甲基)-3-氧代丁酸乙酯 (TR) 的合成和表征。实验证明，这种药物能有效地掺入溶解性介质中作为一种给药平台。偏振光学显微镜研究证实，在 P123/TR 二元体系以及添加了水、乙醇和二甲基亚砜的三元体系中形成了冻融介相。这样就可以将 5% 的三唑掺入溶菌酶中。红外光谱和紫外光谱研究检测到了 P123/TR 体系中发生的分子间相互作用。研究了二元和三元冻干酶中 TR 的释放情况。分析了成分和温度对释放时间的影响。对 M-Hela 和 HuTu-80 癌细胞株以及 Chang Liver 活细胞的细胞毒性评估显示，所研究的取代 1,2,3 三唑具有抗肿瘤特性。TR 对 HuTu-80 的最低 IC50 值为 57 μg-mL-1。这相当于参考药物氟康唑的水平。在浓度为 31.3-124 µg-ml-1 的 P123/DMSO/TR LLC 系统中，肝细胞的存活率与癌细胞的存活率相当。这些结果表明，P123/DMSO/TR LLC 有可能被用作 TR 递送剂，并增强其抗肿瘤效果。

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引用次数: 0

Effect of the advancing contact angle on coal particle–bubble detachment at the mesoscopic scale 推进接触角在中观尺度上对煤颗粒-气泡分离的影响

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-10-28 DOI: 10.1016/j.molliq.2024.126351

Bo Hao , Minqiang Fan , Zhihong Li , Haipeng Li , Panpan Fan , Lianping Dong , An Liu

Improving particle–bubble adhesion stability and reducing particle–bubble detachment are crucial in froth flotation processes. In this study, a nonequilibrium molecular dynamics approach is applied to investigate the dynamic detachment process of low-rank coal particles adhering with/without a collector from bubbles under different pull forces at the mesoscopic scale. Results indicate that a collector oil film on the surface of a low-rank coal particle can considerably increase the advancing contact angle and counteract the contraction of the three-phase contact line, enabling the particle to withstand a greater detachment force. Conversely, the residual water clusters on the particle surface tend to cause contraction of the contact line. Force analysis of the liquid surrounding the particle and the contact line indicates that the maximum static capillary force between the particle and the bubble is equivalent to the capillary force when the bending angle of the liquid surface reaches the advancing contact angle. When the bending angle of the liquid surface exceeds the forward contact angle, the force on the liquid around the contact line becomes unbalanced, causing the contact line to move to decrease the bending angle of the liquid surface and restore balance to the surrounding liquid. Hence, on mesoscopic scales of ten to tens of nanometers, the advancing contact angle still determines particle–bubble detachment. The study of particle–bubble detachment mechanisms at the mesoscopic scale is expected to establish a relation between microscopic mechanisms at the molecular scale and macroscopic experimental studies at the micrometer to millimeter scale.

在泡沫浮选过程中，提高颗粒与气泡之间的粘附稳定性和减少颗粒与气泡之间的脱离至关重要。本研究采用非平衡分子动力学方法，在中观尺度上研究了有/无捕集剂的低阶煤颗粒在不同拉力作用下与气泡的动态分离过程。结果表明，低阶煤颗粒表面的集流体油膜能显著增大前进接触角，抵消三相接触线的收缩，使颗粒能承受更大的脱离力。相反，颗粒表面残留的水团则会导致接触线收缩。对颗粒和接触线周围液体的受力分析表明，当液体表面的弯曲角达到推进接触角时，颗粒和气泡之间的最大静态毛细管力相当于毛细管力。当液体表面的弯曲角超过前进接触角时，接触线周围液体所受的力会变得不平衡，从而导致接触线移动，以减小液体表面的弯曲角，恢复周围液体的平衡。因此，在十几纳米到几十纳米的介观尺度上，前进接触角仍然决定着粒子-气泡脱离。在介观尺度上研究粒子-气泡脱离机制，有望在分子尺度的微观机制与微米至毫米尺度的宏观实验研究之间建立联系。

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引用次数: 0

Research on separation of higher-rank phenols from coal tar: A combination of liquid-liquid extraction experiments and mechanism analysis 从煤焦油中分离高级酚的研究：液-液萃取实验与机理分析相结合

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-10-28 DOI: 10.1016/j.molliq.2024.126366

Houchun Yan , Yujie Zhen , Anle Zhang , Tao Li , Wenxue Lu , Qingsong Li

To separate higher-rank phenols from coal tar model compound, the quantum chemistry calculation, solvent power, and selectivity analysis evaluated the separation efficiency of polyols as solvents, and the liquid–liquid equilibrium data of toluene + {4-ethylphenol, 2-allylphenol, guaiacol, or 2-isopropylphenol} + ethylene glycol were measured in 303.2 K and 101.3 kPa. The distribution coefficient and separation factor were calculated to compare the efficiency of extracting different phenols using ethylene glycol. The molecular dynamics (MD) method investigated the mechanism of extraction of phenols by ethylene glycol, and the results are consistent with the experimental results, indicating that ethylene glycol can be used as an extractant for the extraction of higher-rank phenols from coal tar, and the extraction effect in the 4-ethylphenol-toluene system is the best. The non-bonded interaction energy, radial distribution function, and self-diffusion coefficient were discussed, which shows that the interaction force between phenols and ethylene glycol is mainly provided by electrostatic force.

为了从煤焦油模型化合物中分离出更高级别的苯酚，量子化学计算、溶剂功率和选择性分析评估了多元醇作为溶剂的分离效率，并测量了甲苯 + {4- 乙基苯酚、2-烯丙基苯酚、愈创木酚或 2- 异丙基苯酚} + 乙二醇在 303.2 K 和 101.3 kPa 下的液液平衡数据。+ 乙二醇在 303.2 K 和 101.3 kPa 下测定。计算了分配系数和分离因子，以比较使用乙二醇萃取不同酚类的效率。分子动力学（MD）方法研究了乙二醇萃取酚类的机理，结果与实验结果一致，表明乙二醇可作为萃取剂从煤焦油中萃取较高等级的酚类，且在4-乙基苯酚-甲苯体系中萃取效果最好。讨论了非键相互作用能、径向分布函数和自扩散系数，结果表明酚与乙二醇之间的相互作用力主要由静电力提供。

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引用次数: 0