Journal of Molecular Liquids最新文献_第8页

Preparation and performance evaluation of viscoelastic zwitterionic surfactant for cleaning fracturing fluids 用于清洁压裂液的粘弹性齐聚物表面活性剂的制备和性能评估

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-11-13 DOI: 10.1016/j.molliq.2024.126495

Shengming Huang , Guancheng Jiang , Quande Wang , Lixin Zhu , Jun Yang , Chunping Guo , Tengfei Dong , Yinbo He , Lili Yang

In response to the limitations of traditional guar gum fracturing fluids, characterized by inadequate proppant carrying capacity and substantial reservoir damage, we have synthesized a zwitterionic surfactant EAPHS using ethyl acid (EA), N,N-dimethyl-1,3-propanediamine (DMAPA), and 3-chloro-2-hydroxypropyl sulfonic acid sodium salt. Through the optimization of the NaSal counterion salt ratio, we developed a viscoelastic surfactant (VES) clean fracturing fluid system, with the optimal formulation identified as 4.0 % EAPHS + 3.0 % NaSal. The research results indicate that the critical micelle concentration (CMC) of the EAPHS surfactant is 8.3 × 10⁻⁴ mol/L, with the surface tension

γ_{CMC}

is 38.5 mN/m. The observation results from cryogenic transmission electron microscopy (Cryo-TEM) indicate the formation of worm-like micelles in the VES clean fracturing fluid system, facilitating viscosity enhancement and sand-carrying. The viscosity of the VES clean fracturing fluid system remains stable at 34 mPa·s after undergoing continuous shearing at 120 °C and 170 s⁻¹ for 60 min. Furthermore, this system exhibits favorable rheological properties and sand-carrying capabilities. The drag reduction efficiency of the VES clean fracturing fluid system exceeds 60 %, demonstrating excellent micelle-breaking performance. Moreover, the damage rate to the permeability of natural cores caused by the breaking fluid is only 7.34 %. This indicates the low-damage characteristics of the VES clean fracturing fluid system, effectively reducing secondary damage to reservoirs after fracturing. It provides valuable reference and guidance for the further application of VES clean fracturing fluid systems in oilfield operations.

传统瓜尔胶压裂液的局限性在于支撑剂承载能力不足和对储层造成严重损害，针对这一问题，我们使用乙酸（EA）、N,N-二甲基-1,3-丙二胺（DMAPA）和 3-氯-2-羟丙基磺酸钠盐合成了一种齐聚物表面活性剂 EAPHS。通过优化 NaSal 反离子盐的比例，我们开发出一种粘弹性表面活性剂（VES）清洁压裂液体系，最佳配方为 4.0 % EAPHS + 3.0 % NaSal。研究结果表明，EAPHS 表面活性剂的临界胶束浓度（CMC）为 8.3 × 10-4 mol/L，表面张力 γCMC 为 38.5 mN/m。低温透射电子显微镜（Cryo-TEM）的观察结果表明，VES 清洁压裂液体系中形成了蠕虫状胶束，有利于增粘和携砂。VES 清洁压裂液体系在 120 °C 和 170 s-1 的温度下持续剪切 60 分钟后，粘度仍稳定在 34 mPa-s。此外，该体系还具有良好的流变特性和携砂能力。VES 清洁压裂液体系的阻力降低效率超过 60%，显示出卓越的胶束破碎性能。此外，压裂液对天然岩心渗透率的破坏率仅为 7.34%。这表明VES清洁压裂液体系具有低损害特性，可有效减少压裂后对储层的二次损害。这为VES清洁压裂液体系在油田作业中的进一步应用提供了有价值的参考和指导。

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引用次数: 0

Alkyl sucrose esters vs. Brijs: How chain length and temperature impact surface and foam properties 烷基蔗糖酯与 Brijs：链长和温度如何影响表面和泡沫特性

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-11-13 DOI: 10.1016/j.molliq.2024.126491

L. Delforce, S. Tcholakova

The primary objective of this study is to determine the similarities and differences in the surface, film, and foam properties of alkyl sucrose esters (SEs) with high monoester content (≥ 70 %) and polyoxyethylene alkyl ethers (Brijs) with a high number of ethoxy groups (≥ 20) in their head group. Experiments were conducted using surfactant molecules with alkyl chain lengths of 12, 16, and 18 carbon atoms at concentrations between 0.01 and 1 wt%, within a temperature range of 25 °C to 60 °C.

The lag time for surfactant adsorption increased with surfactant chain length, decreased with temperature, and significantly decreased with surfactant concentration for both types of studied surfactants. However, increasing the chain length from 12 to 18 carbon atoms led to a 10-fold increase in lag time for Brijs and more than a 600-fold increase for SEs. This effect rendered longer-chain SEs incapable of forming voluminous foam in Bartsch test and led to pronounced coalescence between the bubbles after their separation from the sparger in the foam rise method, resulting in foams with very large bubbles, which exhibited lower stability. The utilization of a Kenwood mixer for foam generation provided sufficient time for longer-chain SE molecules to adsorb on the bubble surfaces and to produce voluminous foams with small bubbles, which remained stable even at 60 °C. In contrast, foams generated from Brijs solutions are very unstable at 60 °C. The long-standing stability of SEs foam was attributed to the formation of mixed mono- and diesters adsorption layers on the bubble surfaces.

本研究的主要目的是确定单酯含量高（≥ 70%）的烷基蔗糖酯（SE）和头基中乙氧基基团数多（≥ 20）的聚氧乙烯烷基醚（Brijs）在表面、薄膜和泡沫特性方面的异同。实验使用了烷基链长为 12、16 和 18 个碳原子的表面活性剂分子，浓度为 0.01 至 1 wt%，温度范围为 25 °C 至 60 °C。然而，将链长从 12 个碳原子增加到 18 个碳原子后，Brijs 的滞后时间增加了 10 倍，而 SE 的滞后时间增加了 600 多倍。这种效应使长链 SE 无法在 Bartsch 试验中形成大量泡沫，并导致泡沫上升法中气泡与喷射器分离后气泡之间的明显凝聚，从而产生气泡非常大的泡沫，表现出较低的稳定性。使用 Kenwood 混合器产生泡沫时，较长链的 SE 分子有足够的时间吸附在气泡表面，从而产生具有小气泡的大量泡沫，这些泡沫即使在 60 °C 下也能保持稳定。相比之下，由 Brijs 溶液产生的泡沫在 60 °C 下非常不稳定。SEs 泡沫的长期稳定性归因于在气泡表面形成了单酯和二酯混合吸附层。

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引用次数: 0

Advances in deep eutectic Solvent-Based synthesis of nanomaterials for environmental remediation 用于环境修复的深共晶溶剂型纳米材料合成研究进展

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-11-12 DOI: 10.1016/j.molliq.2024.126482

Priyanka A. Shah , Vishwajit Chavda , Darshna Hirpara , Rushikesh Pokar , Sanjeev Kumar , Pranav S. Shrivastav

The application of eco-friendly deep eutectic solvents (DES) in the functionalization and synthesis of adsorbent materials has gained significant research interest in recent times. These materials, employed for treating polluted water primarily through degradation or adsorption, are emerging as sustainable alternatives to traditional technologies. However, the information regarding the functionalization and synthesis of adsorbent materials using DES is dispersed throughout the literature. This review aims to consolidate and clarify the extensive information available on the synthesis and functionalization of DES-based adsorbents, their application in water treatment as nanomaterials, and the future prospects of such technologies. DES presents an ideal alternative to conventional solvents for modifying and functionalizing adsorbents due to their lower toxicity, cost-effectiveness, and environmental friendliness. Most DESs effectively introduce desired functionalities and enhance the surface area of adsorbents, thereby greatly enhancing the removal of pollutants. This review compiles recent literature on the synthesis and modification of graphene oxides, carbon nanotubes, metal oxides, and other materials for the degradation/adsorption of pharmaceuticals, herbicides, dyes, pesticides, heavy metal ions, and other water contaminants. Besides this, DES-based nanomaterials have potential future applications in nanotechnology, nanofluids, nanocatalysts, biosensors, environmental remediation, among others. The anticipated exponential growth in these areas underscores the urgent need for such a review.

近来，生态友好型深共晶溶剂（DES）在吸附材料的功能化和合成中的应用获得了极大的研究兴趣。这些材料主要通过降解或吸附来处理污染水体，正在成为传统技术的可持续替代品。然而，有关使用 DES 功能化和合成吸附材料的信息却散见于各种文献中。本综述旨在整合和澄清有关基于 DES 的吸附剂的合成和功能化、其作为纳米材料在水处理中的应用以及此类技术的未来前景的大量信息。在吸附剂的改性和功能化方面，DES 具有毒性低、成本效益高和环境友好等优点，是传统溶剂的理想替代品。大多数 DES 能有效地引入所需的功能性并提高吸附剂的表面积，从而大大提高对污染物的去除率。本综述汇编了有关合成和改性石墨烯氧化物、碳纳米管、金属氧化物及其他材料用于降解/吸附药物、除草剂、染料、农药、重金属离子及其他水污染物的最新文献。除此之外，基于 DES 的纳米材料未来还可能应用于纳米技术、纳米流体、纳米催化剂、生物传感器、环境修复等领域。预计这些领域将呈指数级增长，因此迫切需要进行此类审查。

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引用次数: 0

Assessing [DMAP-DABCO]AcO as an effective dual basic ionic liquid for the synthesis of chromeno[2,3-d]pyrimidine derivatives and exploring their anti-cancer activity through computational analysis 评估[DMAP-DABCO]AcO 作为合成铬并[2,3-d]嘧啶衍生物的有效双碱性离子液体，并通过计算分析探索其抗癌活性

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-11-12 DOI: 10.1016/j.molliq.2024.126484

Pravin Kharade , Dipak Gaikwad , Sanket Rathod , Uttam Chougale , Satish Kadam , Kiran Patil , Prafulla Choudhari , Savita Desai

Here, we report the synthesis of a new dual basic ionic liquid viz. 1-[3-(dimethylamino)propyl]-1,4-diazabicyclo[2.2.2]octan-1-ium acetate [DMAP-DABCO]AcO, and its use as a catalyst for the synthesis of chromeno[2,3-d]pyrimidine derivatives through multi-component reaction approach involving salicylaldehyde derivatives, secondary amines and malononitrile. The ionic liquid and the chromeno[2,3-d]pyrimidine derivatives were characterized using FT-IR, ¹H and ¹³C NMR, and Mass spectrometry techniques. The synthesized derivatives were evaluated for their in vitro anti-cancer activity against the MCF7 cell line. The compound 4a showed the highest anti-cancer activity with an IC₅₀ value of 65.25 µg/mL compared with the standard drug 5-FU. The anti-cancer activity of synthesized derivatives was additionally validated through computational studies, including molecular docking, density functional study (DFT), and absorption, distribution, metabolism, excretion, and (toxicity) ADME(T) analysis.

在此，我们报告了一种新型双碱性离子液体的合成，即 1-[3-(二甲基氨基)丙基]-1,4-二氮杂双环[2.2.2]辛烷-1-鎓乙酸盐[DMAP-DABCO]AcO，并将其用作催化剂，通过涉及水杨醛衍生物、仲胺和丙二腈的多组分反应方法合成铬并[2,3-d]嘧啶衍生物。利用傅立叶变换红外光谱、1H 和 13C NMR 以及质谱技术对离子液体和铬并[2,3-d]嘧啶衍生物进行了表征。评估了合成的衍生物对 MCF7 细胞系的体外抗癌活性。与标准药物 5-FU 相比，化合物 4a 的抗癌活性最高，其 IC50 值为 65.25 µg/mL。此外，还通过计算研究验证了合成衍生物的抗癌活性，包括分子对接、密度泛函研究（DFT）以及吸收、分布、代谢、排泄和（毒性）ADME（T）分析。

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引用次数: 0

One-step condensation synthesis of di-tertiary ammonium salt protic ionic liquid for efficiently catalytic CO2 cycloaddition reaction under cocatalyst- and solvent-free conditions 在无催化剂和无溶剂条件下一步缩合合成二叔铵盐原离子液体，用于高效催化 CO2 环化反应

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-11-10 DOI: 10.1016/j.molliq.2024.126423

Yuchen Hu , Ziyu Gao , Huidong Wang , Li Yang , Jiaxu Zhang , Jianmin Sun

A novel protic ionic liquid di-tertiary ammonium bromide ionic liquid (DTAB-IL) was synthesized by one-step condensation at 0 ℃ with 85 % yield. DTAB-IL also exhibited effective catalytic activity for CO₂ cycloaddition without cocatalyst and solvent. The catalytic reaction conditions were optimized to 90 ℃, 4 h, 1 MPa, and the yield of propylene carbonate was obtained 96 % with high selectivity 99 %. Under the optimal conditions, DTAB-IL catalyst exhibited good recyclability and universality to various epoxides. Furthermore, temperature influence and kinetic investigation for propylene carbonate synthesis were studied. The activation energy for DTAB-IL catalyzing CO₂ cycloaddition reaction was 43.93 kJ/mol, and the reaction was found to follow first-order for propylene oxide. Efficient cycloaddition reaction of CO₂ and epoxide was attributed to the activation of epoxide and CO₂ by di-tertiary ammonium and epoxide ring-opening by bromide anion in DTAB-IL.

通过在 0 ℃ 下一步缩合合成了一种新型原生离子液体二叔丁基溴化铵离子液体（DTAB-IL），收率达 85%。在无助催化剂和溶剂的情况下，DTAB-IL 对 CO2 环加成反应也表现出有效的催化活性。催化反应条件优化为 90 ℃、4 h、1 MPa，碳酸丙烯酯的产率为 96%，选择性高达 99%。在最佳条件下，DTAB-IL 催化剂表现出良好的可回收性和对各种环氧化物的通用性。此外，还研究了温度对碳酸丙烯酯合成的影响和动力学调查。发现 DTAB-IL 催化 CO2 环加成反应的活化能为 43.93 kJ/mol，环氧丙烷的反应遵循一阶反应。二氧化碳和环氧化物的高效环加成反应归因于 DTAB-IL 中二叔铵对环氧化物和二氧化碳的活化作用以及溴阴离子对环氧化物开环作用。

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引用次数: 0

Development of a liquid crystal-based sensor utilizing EDTA-cyclodextrin polymer for real-time optical detection of methylene blue in natural water samples 利用 EDTA 环糊精聚合物开发液晶传感器，用于实时光学检测天然水样中的亚甲基蓝

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-11-10 DOI: 10.1016/j.molliq.2024.126479

Madeeha Rashid , Satyabratt Pandey , Aradhana Chaudhary , Vishal Singh , Garima Singh , Rohit Verma , Krishna Kumar , Sachin Kumar Singh

The discharge of dyes in industrial wastewater poses significant environmental and health risks when released into natural water resources. In this study, we report the development of an EDTA-crosslinked cyclodextrin polymer (ECDP)-based sensor for the real-time, naked-eye detection of hazardous methylene blue (MB) dye in aqueous solutions and natural water samples. The sensor functions via a competitive host–guest inclusion mechanism involving sodium dodecyl sulphate (SDS) and ECDP, which modulates the alignment of liquid crystals (LCs). Initially, SDS induces homeotropic ordering at the fluid interface, but when complexed with ECDP, it causes a tilted LC alignment. Upon the introduction of MB, SDS is displaced from the ECDP cavity and re-adsorbs at the LC/aqueous interface, triggering an orientational transition from tilted to homeotropic. This transition is clearly observed as a distinct bright-to-dark shift under crossed polarizers. The host–guest (ECDP/MB) inclusion complexation mechanism was further confirmed by FT-IR, XRPD, and DSC analyses. The developed sensor exhibits high selectivity for MB in dye-contaminated natural water samples and sensitivity to MB concentrations upto 0.10 mM. This study demonstrates the potential of cyclodextrin-based polymers for liquid crystal sensing applications, offering promising pathways for future developments in environmental monitoring.

工业废水中的染料排放到天然水资源中会对环境和健康造成严重危害。在本研究中，我们报告了一种基于 EDTA 交联环糊精聚合物（ECDP）的传感器的开发情况，该传感器用于实时裸眼检测水溶液和天然水样中的有害亚甲基蓝（MB）染料。该传感器通过十二烷基硫酸钠（SDS）和 ECDP 的竞争性主-客包含机制发挥作用，后者可调节液晶（LC）的排列。起初，SDS 会在流体界面诱导各向同性有序排列，但当与 ECDP 复合时，则会导致液晶倾斜排列。引入 MB 后，SDS 会从 ECDP 的空腔中移出，并重新吸附在 LC/水界面上，从而引发从倾斜到各向同性的取向转变。在交叉偏振镜下，可以清楚地观察到这种转变，即明显的由亮到暗的转变。FT-IR 、XRPD 和 DSC 分析进一步证实了主-客（ECDP/MB）包合物复合机制。所开发的传感器对受染料污染的天然水样中的甲基溴具有很高的选择性，对浓度高达 0.10 mM 的甲基溴具有很高的灵敏度。这项研究证明了环糊精基聚合物在液晶传感应用方面的潜力，为环境监测领域的未来发展提供了广阔的前景。

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引用次数: 0

Reinvestigation of the mechanism of the enamine-mediated dioxygen activation 对烯胺介导的二氧活化机制的再研究

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-11-10 DOI: 10.1016/j.molliq.2024.126465

Mihály Purgel , A. Jalila Simaan , Yongxing Wang , Marius Réglier , Michel Giorgi , József Kaizer

The reaction of cyclohexylidene-2-carbamylcyclohex-1-enylamines with molecular oxygen does not undergo a [4+2] cycloaddition reactions but leads mainly to a dimer via single electron transfer (SET) from the enamine to ³O₂, proton transfer (PT) and consecutive radical C–C coupling, an addition to the formation of hydroperoxide byproduct.

环己亚基-2-氨基甲酰基环己-1-烯胺与分子氧的反应不发生[4+2]环加成反应，而是主要通过烯胺到 3O2的单电子转移（SET）、质子转移（PT）和连续自由基 C-C 偶联生成二聚体，并形成过氧化氢副产物。

引用次数: 0

Local structure and mobility in melts of ionic liquids-selected primary and secondary alcohols 离子液体--精选伯醇和仲醇熔体中的局部结构和流动性

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-11-10 DOI: 10.1016/j.molliq.2024.126481

N.O. Atamas, K.S. Yablochkova, V.Yu. Malyshev, I.P. Matushko, M.M. Lazarenko

We present the results of a systematic study of the influence of isomerism of selected primary and secondary alcohols on their processes of solvation in dimethylimidazolium (dmim⁺) chloride ionic liquids. The properties of this system are investigated near the melting temperature by means of the molecular dynamics method. The study of single particle tracking (SPT) trajectories plays a significant role in the present analysis of the features of the microscopic movement of molecules of the dissolved substance in the solution. We demonstrate that the isomerism of alcohol molecules in case of isobutanol and isopentanol leads to the increase of their self-diffusion coefficients due to the growth of the IL’s local structure near the solute as we move from the alcohol to its isomer. The motion of butanol/isobutanol and pentanol/isopentanol alcohols molecules in this process is determined both by the mass, and the hydrophobic properties of the solute. Conversely, we demonstrate that the motion of systems with propanol/isopropanol are determined by the structure of the solute.

我们系统研究了某些伯醇和仲醇的异构现象对其在二甲基咪唑（dmim+）氯离子液体中溶解过程的影响。通过分子动力学方法研究了该体系在熔化温度附近的特性。单粒子跟踪（SPT）轨迹研究在分析溶液中溶解物质分子的微观运动特征方面发挥了重要作用。我们证明，在异丁醇和异戊醇的情况下，醇分子的异构性导致其自扩散系数增加，这是因为当我们从醇移动到其异构体时，溶质附近的 IL 局部结构会增长。在此过程中，丁醇/异丁醇和戊醇/异戊醇分子的运动是由溶质的质量和疏水特性决定的。相反，我们证明丙醇/异丙醇体系的运动是由溶质的结构决定的。

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引用次数: 0

Harnessing durable antimicrobial cellulose cotton fabric coated with silver nanoparticles via a green approach for photocatalytic applications 通过光催化应用的绿色方法，利用涂有银纳米粒子的耐用抗菌纤维素棉织物

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-11-10 DOI: 10.1016/j.molliq.2024.126483

Chandra Sekhar Espenti , T.V. Surendra , K.S.V. Krishna Rao , Mushtaq Ahmad Ansari , Kummara Madhusudana Rao , Sung Soo Han

Growing concern regarding microbial infections has prompted significant research into antimicrobial textiles. This study presents a green, eco-friendly approach to imparting antimicrobial properties to cellulose cotton fabric (CCF) by depositing silver nanoparticles (AgNPs) synthesized using Bryophyllum pinnatum (BP) leaf extract as a natural reducing agent. To improve the durability of AgNPs on CCF, an environmentally friendly method was used to synthesize AgNPs, which were subsequently applied to biocompatible CCF using BP leaf extract as a natural reducing agent. Owing to the presence of phytochemicals, the AgNPs were rapidly produced with a uniform size and shape under ambient conditions. The synthesized nanoparticles were characterized using techniques such as ultraviolet–visible spectroscopy, Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) coupled with energy dispersive X-ray (EDX) spectrophotometry, and X-ray diffraction (XRD) analysis to confirm their size (average size 60.4 ± 8.5 nm), morphology, and crystalline structure. Subsequently, the CCF was coated with these AgNPs using an eco-friendly deposition method. The mechanical properties of the treated fabric were assessed to ensure that the coating process did not compromise the fabric’s integrity or safety for human use. The results indicated that the CCF–BP–AgNPs retained its mechanical strength and exhibited no cytotoxic effects, regarding it suitable for various applications in healthcare, apparel, and household textiles. The antibacterial activity of the CCF–BP–AgNPs was evaluated by measuring zone inhibition against Escherichia coli, Bacillus subtilis, and Staphylococcus aureus. The photocatalytic activity of the coated cloth was assessed by observing the breakdown of organic dye Congo Red (CR) in simulated sunlight. Interestingly, the CCF–BP–AgNPs demonstrated effective photocatalytic degradation of CR, revealing its potential for wastewater treatment and environmental remediation applications. The fabric’s antimicrobial properties remained intact throughout the photocatalytic process, enabling disinfection and pollutant breakdown to occur simultaneously.

人们对微生物感染的关注与日俱增，促使人们对抗菌纺织品进行了大量研究。本研究提出了一种绿色、环保的方法，即通过沉积以银莲花（Bryophyllum pinnatum，BP）叶提取物为天然还原剂合成的银纳米粒子（AgNPs），为纤维素棉织物（CCF）赋予抗菌特性。为了提高 AgNPs 在 CCF 上的耐久性，采用了一种环境友好型方法来合成 AgNPs，然后用 BP 叶提取物作为天然还原剂将其应用到生物相容性 CCF 上。由于植物化学物质的存在，AgNPs 在环境条件下迅速生成，且大小和形状均一。利用紫外可见光谱、傅立叶变换红外光谱（FTIR）、扫描电子显微镜（SEM）和能量色散 X 射线（EDX）分光光度法以及 X 射线衍射（XRD）分析等技术对合成的纳米粒子进行了表征，以确定其尺寸（平均尺寸为 60.4 ± 8.5 nm）、形态和晶体结构。随后，采用环保沉积法在 CCF 上涂覆了这些 AgNPs。对处理后织物的机械性能进行了评估，以确保涂层过程不会损害织物的完整性或人体使用的安全性。结果表明，CCF-BP-AgNPs 保持了其机械强度，并且没有表现出细胞毒性效应，因此适用于医疗保健、服装和家用纺织品的各种应用。通过测量对大肠杆菌、枯草杆菌和金黄色葡萄球菌的抑菌区，评估了 CCF-BP-AgNPs 的抗菌活性。通过观察有机染料刚果红（CR）在模拟阳光下的分解情况，评估了涂层布的光催化活性。有趣的是，CCF-BP-AgNPs 能有效光催化降解刚果红，揭示了其在废水处理和环境修复方面的应用潜力。在整个光催化过程中，织物的抗菌特性保持不变，使消毒和污染物分解同时进行。

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引用次数: 0

Comprehensive models to estimate the Isobaric heat capacity of deep eutectic solvents based on Machine learning algorithms 基于机器学习算法估算深共晶溶剂等压热容的综合模型

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2024-11-10 DOI: 10.1016/j.molliq.2024.126475

Mohammad Amin Moradkhani , Seyyed Hossein Hosseini

Deep eutectic solvents (DESs) have recently gained significant attention due to their sustainable and environmentally friendly properties. Acquiring exact knowledge regarding the isobaric heat capacity (C_p) of DESs is essential for energy-related processes, in which these green solvents are utilized. Hence, this study deals with the development of comprehensive models for estimating the C_p of DESs. To reach this target, 682 experimental data, encompassing the C_p of 36 different DESs over widespread ranges of pressure and temperature, were assembled from the literature. The foregoing data were employed to establish new models based on four machine learning techniques, including Gaussian process method (GPM), Adaptive neuro-fuzzy inference system (ANFIS), Radial basis function neural network (RBF-NN) and Multilayer perceptron neural network (MLP-NN). The evaluations performed based on the statistical indices and graphical tools demonstrated that although all suggested models present excellent estimations, that designed based on the MLP-NN method yields the highest accuracy with Mean absolute percentage error (MAPE) and coefficient of determination (R²) values being 0.4% and 99.93, respectively, for the validation data. A comparison between the results of the literature correlations and those of novel models confirmed the obvious superiority of the latter. Moreover, the proposed models properly described the C_p variations of different DESs versus pressure and temperature. The order of importance of various factors in controlling the C_p of DESs was also determined based on the sensitivity analysis. Eventually, the intelligent models showed excellent performance in estimating the C_p of unseen DESs.

深共晶溶剂（DES）因其可持续和环境友好的特性，最近受到了广泛关注。获得有关 DESs 等压热容 (Cp) 的准确知识对于使用这些绿色溶剂的能源相关过程至关重要。因此，本研究涉及开发用于估算 DESs Cp 的综合模型。为了实现这一目标，我们从文献中收集了 682 个实验数据，其中包括 36 种不同 DES 在不同压力和温度范围内的 Cp。利用上述数据建立了基于四种机器学习技术的新模型，包括高斯过程法（GPM）、自适应神经模糊推理系统（ANFIS）、径向基函数神经网络（RBF-NN）和多层感知器神经网络（MLP-NN）。根据统计指数和图形工具进行的评估表明，尽管所有建议的模型都能提供出色的估算结果，但基于 MLP-NN 方法设计的模型准确度最高，验证数据的平均绝对百分比误差（MAPE）和判定系数（R2）值分别为 0.4% 和 99.93。通过比较文献相关性和新模型的结果，证实了后者的明显优越性。此外，所提出的模型恰当地描述了不同 DES 的 Cp 随压力和温度的变化。根据敏感性分析，还确定了控制 DES Cp 的各种因素的重要性顺序。最终，智能模型在估算未见过的 DES 的 Cp 方面表现出色。

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引用次数: 0