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Heat transfer enhancement in fractional Brinkman nanofluids: Effects of thermal and nanoparticle geometry 分数布林克曼纳米流体的传热增强:热和纳米颗粒几何形状的影响
Q1 Social Sciences Pub Date : 2025-12-17 DOI: 10.1016/j.sajce.2025.12.011
Muhammad Irfan Qadir , Ali B.M. Ali , Hakim AL Garalleh , Usman Majeed , Faheem ul Islam , Ali Raza , Sami Ullah Khan , Nodira Nazarova , Manish Gupta , M. Waqas , M. Ijaz Khan
This communication aims to develop a fractional mathematical model for flow of generalized Brinkman fluid with utilization of nanoparticles over vertically heated plate. A suspension of titanium oxide (TiO2) and molybdenum disulfide (MoS2) with water (H2O) base fluid is considered to evaluates the heat transfer enhancement. Thermal properties of nanoparticles is presented. The problem is entertained with amplification of slip features. After formulating the governing equation, a novel fractional scheme namely Prabhakar technique is implemented. The integration framework is facilitated with famous Laplace technique. Physical interpretation of results has been revealed with different values of parameters. It is observed that velocity profile reduces due to Brinkman fluid parameter. Interaction of velocity slip parameter leads to decrement of velocity profile. Moreover, change in nanoparticles volume fraction leads to enhancement of temperature profile.
本文旨在建立一个利用纳米颗粒在垂直加热板上流动的广义布林克曼流体的分数数学模型。用二氧化钛(TiO2)和二硫化钼(MoS2)与水(H2O)基液的悬浮液来评价传热增强效果。介绍了纳米颗粒的热性能。用滑移特征的放大来讨论这个问题。在建立控制方程后,实现了一种新的分数格式,即Prabhakar技术。利用著名的拉普拉斯技术简化了积分框架。揭示了不同参数值对结果的物理解释。观察到由于布林克曼流体参数的影响,速度剖面减小。速度滑移参数的相互作用导致速度剖面的衰减。此外,纳米颗粒体积分数的变化导致温度分布的增强。
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引用次数: 0
Development of MnO2/γ-Al2O3 catalysts for catalytic ozonation of phenolic wastewater MnO2/γ-Al2O3催化臭氧化处理含酚废水的研究
Q1 Social Sciences Pub Date : 2025-12-14 DOI: 10.1016/j.sajce.2025.12.009
Made Ayu Saraswati , Wibawa Hendra Saputera , Edlyn Lafina , Dwiwahju Sasongko
Phenolic compounds in industrial wastewater pose significant environmental and health risks due to their toxicity and persistence. This study develops MnO₂/γ-Al₂O₃ catalysts for catalytic ozonation and examines how HNO₃ surface modification and calcination temperature influence γ-Al₂O₃ properties and catalytic performance. The optimized catalyst (MA-25-700-4 %) achieved the highest phenol degradation efficiency (92.23 %) with the fastest reaction rate (k = 0.0450 min⁻¹), outperforming catalysts prepared from unmodified commercial γ-Al₂O₃. Enhanced surface area, mesoporosity, and well-dispersed MnOx species promoted efficient ozone activation through the Mn(IV)/Mn(III) redox cycle, facilitating •OH radical generation. The catalyst also demonstrated good reusability over three catalytic ozonation cycles, with only a moderate decrease in reaction rate (k, reduced by ∼31 % from cycle 1 to cycle 3), confirming structural stability and sustained catalytic activity. These findings highlight the importance of controlled support modification and optimized Mn loading in engineering high-performance MnO2/γ-Al2O3 catalysts for advanced treatment of phenolic wastewater.
工业废水中的酚类化合物因其毒性和持久性而对环境和健康构成重大风险。研究了MnO₂/γ-Al₂O₃催化臭氧化催化剂,研究了HNO₃表面改性和煅烧温度对γ-Al₂O₃性质和催化性能的影响。优化后的催化剂(MA-25-700-4 %)的苯酚降解效率最高(92.23%),反应速度最快(k = 0.0450 min⁻),优于未改性的商用γ-Al₂O₃制备的催化剂。增强的表面积、介孔率和分散良好的MnOx物种通过Mn(IV)/Mn(III)氧化还原循环促进了臭氧的有效活化,促进了•OH自由基的生成。该催化剂在三个催化臭氧化循环中也表现出良好的可重复使用性,反应速率仅适度降低(k,从循环1到循环3降低了~ 31%),证实了结构稳定性和持续的催化活性。这些发现强调了控制载体修饰和优化Mn负载对于工程高性能MnO2/γ-Al2O3催化剂深度处理酚类废水的重要性。
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引用次数: 0
Process design for the continuous production of α- and γ-mangostin from mangosteen pericarp with integrated solvent recovery 以山竹果皮为原料连续生产α-和γ-山竹苷的工艺设计
Q1 Social Sciences Pub Date : 2025-12-09 DOI: 10.1016/j.sajce.2025.12.008
Preuk Tangpromphan , Amaraporn Kaewchada , Attasak Jaree
Mangosteen pericarp, a major agricultural by-product, is a rich source of xanthones, including α- and γ-mangostin, which possess significant anticancer and anti-inflammatory properties. This study details the continuous production process for these bioactive compounds, focusing on material and energy balance, performance parameters, and preliminary economic feasibility. The process includes material pretreatment, extraction, and separation using a three-zone simulated moving bed (TZ-SMB) system.
Extraction experiments were optimized to model the yield of α-mangostin based on temperature and solvent (acetonitrile) concentration. The optimal extraction conditions were found to be 40 °C and 65 % v/v acetonitrile, achieving a maximum yield of 70.49 mg/g of dried pericarp. For the separation process, models based on triangle theory were developed to determine the maximum feed flow rate for the TZ-SMB system while ensuring at least 98 % relative purity for both compounds.
A block flow diagram was used for material and energy balance calculations, performed in MATLAB. The wet mangosteen pericarp feed rate was varied to achieve the target xanthone concentrations required for the TZ-SMB design. At the optimal solvent recycle ratio of 90 %, the system demonstrated a daily production capacity of 477.65 mg for α-mangostin and 140.76 mg for γ-mangostin, with a favorable benefit-to-cost ratio. The economic analysis confirms the process's profitability, especially with solvent recovery. This work provides a foundational preliminary design, supporting strategic decision-making and laying the groundwork for more detailed process design using simulation software.
山竹果皮是一种重要的农业副产品,含有丰富的山酮,包括α-和γ-山竹苷,具有显著的抗癌和抗炎作用。本研究详细介绍了这些生物活性化合物的连续生产过程,重点关注物质和能量平衡、性能参数和初步的经济可行性。该过程包括使用三区模拟移动床(TZ-SMB)系统进行材料预处理、提取和分离。以提取温度和溶剂(乙腈)浓度为参数,对α-山竹苷提取率进行优化。最佳提取条件为40°C、65% v/v乙腈,最大得率为70.49 mg/g。对于分离过程,建立了基于三角理论的模型,以确定TZ-SMB系统的最大进料流量,同时确保两种化合物的相对纯度至少为98%。在MATLAB中使用块流程图进行物质和能量平衡计算。通过改变湿山竹果皮的进料速率来达到z - smb设计所需的靶山酮浓度。在溶剂回收率为90%的条件下,该体系日产量分别为477.65 mg α-山竹苷和140.76 mg γ-山竹苷,具有较好的经济效益。经济分析证实了该工艺的盈利能力,特别是溶剂回收。这项工作提供了一个基本的初步设计,支持战略决策,并为使用仿真软件进行更详细的工艺设计奠定了基础。
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引用次数: 0
Enhancing cooling tower efficiency using ammonium persulfate (APS) as a thermal performance additive 使用过硫酸铵(APS)作为热性能添加剂提高冷却塔效率
Q1 Social Sciences Pub Date : 2025-12-08 DOI: 10.1016/j.sajce.2025.12.007
Ekhlas A. Salman , Nawar S. Rasheed , Shaymaa A. Ahmed , Hasan F. Makki
This study examines the influence of Ammonium Persulfate (APS) solutions at varying concentrations (0.1, 0.5, 1, and 2 mol/L) on the thermal performance of counterflow cooling towers. It focuses on their effects on outlet water temperature, air heat gain, humidity variation along the tower height, and overall thermal range. Experimental findings demonstrate that the APS solution markedly enhances cooling performance by expanding the cooling range by up to 25 %, lowering the approach temperature by as much as 3C, and boosting thermal efficiency. APS shows superior performance under higher inlet water temperatures and variable environmental conditions. At a concentration of 1 mol/L, particularly within the temperature range of 50–45C, the efficiency increases by 17.6 %, rising from 72.81 % to 85.69 %. The enhancement in heat transfer is attributed to three synergistic mechanisms: increased evaporation due to reduced surface tension, enhanced latent heat absorption through mild endothermic decomposition, and the strong agreement between a physics-based heat and mass transfer model and the experimental data. These results confirm the viability of APS as an efficient, practical, and scalable additive for optimizing cooling tower performance across a wide range of operating conditions.
本研究考察了不同浓度的过硫酸铵(APS)溶液(0.1、0.5、1和2 mol/L)对逆流冷却塔热性能的影响。重点研究了它们对出水温度、空气热增益、塔高沿线湿度变化和整体热范围的影响。实验结果表明,APS解决方案显著提高了冷却性能,将冷却范围扩大了25%,将接近温度降低了3℃,并提高了热效率。APS在较高的进水温度和多变的环境条件下表现出优越的性能。在浓度为1 mol/L时,特别是在50 - 45℃的温度范围内,效率提高了17.6%,从72.81%上升到85.69%。传热的增强可归因于三个协同机制:由于表面张力降低而增加的蒸发,通过温和吸热分解增强的潜热吸收,以及基于物理的传热传质模型与实验数据之间的强烈一致性。这些结果证实了APS作为一种高效、实用、可扩展的添加剂在各种操作条件下优化冷却塔性能的可行性。
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引用次数: 0
Process design and performance analysis of a narrow-tubes circulating fluidized bed with a double-heat exchanger riser 双热交换器提升管窄管循环流化床工艺设计及性能分析
Q1 Social Sciences Pub Date : 2025-12-07 DOI: 10.1016/j.sajce.2025.12.006
Emad A.M. Abdelghani, Abdulwahab Aljuhani
Operating at high temperatures, highly exothermic catalytic reactors require high transfer rates and safer operating conditions to achieve high performance. Fixed beds, moving bed contractors, normal and even usual design assembly of circulating beds, cannot provide large areas suitable for extremely high heat transfer rates. This study presents a novel design of a circulating fluidized bed (CFB). The designed Narrow Tubes Circulating Fluidized Bed (NTCFB) was constructed and tested in cold-model experiments. The riser column of NTCFB consists of mainly two heat exchanges. A double concentric pipe heat exchanger in the bottom attached directly to the plenum and a shell-and -tube heat exchanger at the top that has a bundle of 69 narrow tubes with 6 mm inside diameter. The hydrodynamics behavior in the NTCFB was investigated, where experiments were carried out to examine the flow characteristics and hydrodynamic behavior of the NTCFB in terms of several operating parameters such as the pressure drop across the grid and the top shell-and-tube riser in the absence and the presence of bed particles. Very small pressure drops across the grid and top riser were noticed at high gas velocities as high as 8.0 m/s. Pressure drops were found to be <2.0 % of the atmospheric pressure for the two parts of the NTCFB. Besides, Gas-solid flow behavior was investigated in terms of solid circulation rates in the NTCFB. Fluidization runs smoothly without pressure fluctuations for large bed particles up to 2.5 kg loading, irrespective of gas velocity.
在高温下运行,高放热催化反应器需要高传输速率和更安全的操作条件来实现高性能。固定床,移动床承包商,正常甚至通常的循环床设计组装,不能提供适合极高传热率的大面积。介绍了一种新型循环流化床(CFB)的设计。设计了窄管循环流化床(NTCFB),并进行了冷模试验。NTCFB提升塔主要由两个换热器组成。底部的双同心管换热器直接连接到静压室,顶部的管壳式换热器由69根内径为6mm的窄管组成。研究了NTCFB的流体动力学行为,通过实验研究了NTCFB在没有和存在床层颗粒的情况下的流动特性和流体动力学行为,包括在网格和顶部管壳提升管内的压降等几个操作参数。在高达8.0 m/s的高气速下,通过电网和顶立管的压降非常小。压降为NTCFB两部分大气压力的2.0%。此外,从固体循环速率的角度研究了NTCFB内的气固流动特性。流态化运行平稳,没有压力波动的大床颗粒高达2.5公斤负载,无论气体速度。
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引用次数: 0
Experimental validation and multi-criteria decision optimization of parameters in gas hydrate-based desalination 天然气水合物脱盐工艺的实验验证及多准则决策优化
Q1 Social Sciences Pub Date : 2025-12-06 DOI: 10.1016/j.sajce.2025.12.005
Sirisha Nallakukkala , Abdulrab Abdulwahab Almashwali , Bhajan lal , Yaman Hamed , Jagadish Ram Deepak Nallakukkala
Gas hydrate-based desalination (GHBD) is a promising technology for sustainable water treatment, yet its practical implementation is often hindered by the slow kinetics and complexity of optimizing multiple process parameters. This study develops a robust decision-making framework using multi-criteria decision analysis (MCDA) to identify optimal conditions specifically volume, pressure, and stirring speed that enhance water recovery (WR) and moles of gas consumed. Experimental data were evaluated through MCDA based ranking methods to assess parameter performance. The results indicate that for CO₂ hydrate formation, the optimal conditions, 500 mL, at 3.0 MPa, provided a highest rank of 93 and stirring speed of 450 rpm with a rank of 32, produced a WR of 50%. In contrast, for CO₂+C₃H₈ hydrate systems in treating produced water (PW), at 2.0 MPa yielded the best performance with a highest rank of 39 and a WR of ∼60%. Unlike previous GHBD studies that primarily focus on feasibility and experimental characterization, this work introduces the first systematic MCDA based optimization framework for GHBD and provides experimentally validated optimal operating conditions. These findings highlight the importance of precise parameter selection and confirm the effectiveness of MCDA in guiding decision making for GHBD. This work introduces the first MCDA based framework for systematically optimizing operating parameters in GHBD. It uniquely shows that MCDA can reliably identify optimal CO₂ and CO₂ + C₃H₈ hydrate conditions, WR, efficient scalable desalination strategies, supporting long term environmental sustainability. and scalability of GHBD.
天然气水合物脱盐(GHBD)是一种很有前途的可持续水处理技术,但其实际实施往往受到动力学缓慢和优化多个工艺参数的复杂性的阻碍。本研究开发了一个强大的决策框架,使用多标准决策分析(MCDA)来确定最佳条件,特别是体积、压力和搅拌速度,以提高水采收率(WR)和消耗的气体摩尔数。通过基于MCDA的排序方法对实验数据进行评价,评价参数性能。结果表明,对于CO₂水合物的生成,最佳条件为500 mL, 3.0 MPa,最高等级为93,搅拌速度为450 rpm,等级为32,WR为50%。相比之下,对于CO₂+C₃H₈水合物体系在处理采出水(PW)时,在2.0 MPa下获得了最好的性能,最高排名为39,WR为~ 60%。与以往主要关注可行性和实验表征的GHBD研究不同,这项工作引入了第一个系统的基于MCDA的GHBD优化框架,并提供了经过实验验证的最佳操作条件。这些发现强调了精确参数选择的重要性,并证实了MCDA在指导GHBD决策方面的有效性。本文介绍了第一个基于MCDA的框架,用于系统地优化GHBD的运行参数。它独特地表明MCDA可以可靠地识别最佳CO₂和CO₂+ C₃H₈水合物条件,WR,高效可扩展的脱盐策略,支持长期的环境可持续性。以及GHBD的可扩展性。
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引用次数: 0
Experimental study on the effects of Maz Nitro additive on engine performance and emissions Maz硝基添加剂对发动机性能及排放影响的实验研究
Q1 Social Sciences Pub Date : 2025-12-06 DOI: 10.1016/j.sajce.2025.12.004
Pham Van Trong , Vinh Nguyen Duy , Hoang Dinh Long , Nguyen Minh Thang
This study presents a comprehensive experimental investigation into the effects of Maz-Nitro additives (Maz 100 for gasoline and Maz 200 for diesel) on engine performance, fuel consumption, emissions, and material compatibility under both laboratory and road test conditions in Viet Nam. The research utilized A92 gasoline with Maz-Nitro 100, composed of 65%-90% base Maz ingredients and 10%-35% OGA-72012 (a mixture of aromatic hydrocarbons and microelements), and 0.05% S diesel with Maz-Nitro 200, composed of 65%-90% original Maz ingredients and 10%-35% Di-tert Butyl Peroxide (improved ether oil). The test fuels were blended with Maz-Nitro according to standard procedures and evaluated using chassis dynamometers, constant volume sampling (CVS) systems, and real-world driving cycles. Parameters examined included brake power, fuel consumption, exhaust emissions (CO, HC, NOₓ, CO₂), lubricant degradation, and wear of key engine components. Results showed that Maz 100 significantly reduced CO (65.53%) and HC (27.22%) emissions and improved fuel economy by 9.8%, albeit with increased NOₓ and CO₂. Conversely, Maz 200 achieved simultaneous reductions in CO, HC, NOₓ, and CO₂ by 34.82%, 20.93%, 22.22%, and 6.93%, respectively, alongside an 8.2% reduction in fuel consumption. Additionally, the additives did not increase engine component wear, highlighting their potential for sustainable automotive applications by enhancing performance and reducing environmental impact.
本研究在越南的实验室和道路测试条件下,对Maz- nitro添加剂(汽油用Maz 100,柴油用Maz 200)对发动机性能、油耗、排放和材料相容性的影响进行了全面的实验研究。本研究使用的A92汽油为Maz- nitro 100,由65%-90%的基础Maz成分和10%-35%的OGA-72012(芳香烃和微量元素的混合物)组成,Maz- nitro 200为0.05%的S柴油,由65%-90%的原Maz成分和10%-35%的过氧化二叔丁基(改良醚油)组成。测试燃料根据标准程序与Maz-Nitro混合,并使用底盘测功仪、恒体积采样(CVS)系统和真实驾驶循环进行评估。检测的参数包括制动功率、燃油消耗、废气排放(CO、HC、NOₓ、CO₂)、润滑油退化和发动机关键部件的磨损。结果表明,Maz 100显著降低了CO(65.53%)和HC(27.22%)的排放,提高了9.8%的燃油经济性,但增加了NOₓ和CO₂。相反,Maz 200在CO、HC、NOₓ和CO₂的同时分别降低了34.82%、20.93%、22.22%和6.93%,同时燃料消耗降低了8.2%。此外,添加剂不会增加发动机部件的磨损,通过提高性能和减少对环境的影响,突出了它们在可持续汽车应用中的潜力。
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引用次数: 0
Sustainable synthesis of Ag and Cu nanoparticles using Quercus infectoria gall extract: A morphological perspective 利用栎瘿提取物可持续合成银和铜纳米粒子:形态学视角
Q1 Social Sciences Pub Date : 2025-12-05 DOI: 10.1016/j.sajce.2025.12.003
Oka Shinta Sekar Kirana , Zulfa Syaifana Muslih , Fatimah Nurus Shobah , Retno Purbowati , Ade Irma Rozafia , Afifah Rosyidah , Wahyu Prasetyo Utomo , Norazlianie Sazali , Djoko Hartanto
This research employed Quercus infectoria gall (QIG) extract as a reducing agent to produce metal nanoparticles (MNPs: Ag and Cu) and unveiled the reaction composition - MNPs morphology relationship. MNPs were synthesized by varying the volume ratio of metal ion solutions to QIG extract (1:1, 2:1, 4:1, and 8:1). Maximum absorption at specific wavelengths (Ag: 406–415 nm, and Cu: 320–325 nm) indicated the optimum formation of the AgNPs 8:1, and CuNPs 2:1. AgNPs were elongated and ellipsoid-shaped, while CuNPs were elongated block-shaped. The average size of AgNPs and CuNPs was 108 nm and 197.6 nm, respectively. The difference in the morphology and particle size of MNPs could be correlated with the reducibility of the metal ions and the presence of reducing groups (-OH) in the QIG extract. Metal ions with higher reduction potentials (Ag) tend to form more spherical MNPs due to the rapid reduction and nucleation of the MNPs. The ions with lower reduction potential (Cu) require a longer reduction time. This provides sufficient time for crystal growth, resulting in elongated particle morphology. This work provides a facile and sustainable strategy for designing MNPs with different morphologies.
本研究以栎瘿(Quercus infectoria gall, QIG)提取物为还原剂制备金属纳米粒子(MNPs: Ag和Cu),并揭示了反应组分与MNPs的形态关系。通过改变金属离子溶液与QIG提取物的体积比(1:1,2:1,4:1和8:1)来合成MNPs。在特定波长(Ag: 406 ~ 415 nm, Cu: 320 ~ 325 nm)的最大吸收表明AgNPs的最佳形成为8:1,而CuNPs的最佳形成为2:1。AgNPs呈细长椭球形,而CuNPs呈细长块状。AgNPs和CuNPs的平均尺寸分别为108 nm和197.6 nm。MNPs的形态和粒径的差异可能与金属离子的还原性和QIG提取物中还原基(-OH)的存在有关。具有较高还原电位(Ag)的金属离子由于MNPs的快速还原和成核,倾向于形成更球形的MNPs。还原电位较低的离子(Cu)需要较长的还原时间。这为晶体生长提供了充足的时间,从而产生拉长的颗粒形态。这项工作为设计具有不同形态的MNPs提供了一种简单而可持续的策略。
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引用次数: 0
Novel carbon-based photocatalysts for degradation of micropollutants 新型碳基光催化剂降解微污染物
Q1 Social Sciences Pub Date : 2025-12-03 DOI: 10.1016/j.sajce.2025.12.001
Neha Rajpal , Esther Naidoo , Ebrahim Kadwa , Sinethemba Xabela , Martina Dlasková , Olga Šolcová , Karel Soukup , Milan Carsky , David Lokhat
In this study, novel TiO2 doped photocatalysts based on carbon foam derived from Typha capensis, a sustainable and naturally abundant biomass source, were prepared and evaluated for removal of an organic dye. The carbon foam was produced through a unique two-step process involving baking and carbonization, followed by chemical activation using either NaOH or HCl to improve its surface area, porosity, and surface chemistry. TiO2 was then immobilised onto the activated carbon foam using a sol-gel method to enhance photocatalytic activity. The materials were extensively characterised, with BET surface area analysis showing a significant increase after chemical activation. The base-activated foam demonstrated the highest surface area. Microscopic analysis revealed a porous foam structure and confirmed the even distribution of TiO2 particles on the carbon surface. X-ray diffraction analysis verified the presence of the anatase phase of TiO2, which is known for its superior photocatalytic activity. Photocatalytic tests showed that the acid-activated carbon foam doped with TiO2 exhibited the best performance, achieving a Rhodamine B degradation efficiency of approximately 19% under UV light. The superior activity is believed to stem from the improved surface chemistry introduced by acid activation, which aids TiO2 dispersion and interaction with the pollutant molecules. This study highlights the potential of the novel carbon foam as a sustainable, low-cost, and potentially effective photocatalyst support for water treatment.
在本研究中,我们制备了一种新型TiO2掺杂光催化剂,该催化剂基于来自自然丰富的可持续生物质资源Typha capensis的碳泡沫,并对其去除有机染料进行了评估。碳泡沫通过烘烤和碳化两步工艺生产,然后使用NaOH或HCl进行化学活化,以改善其表面积、孔隙率和表面化学性质。然后采用溶胶-凝胶法将TiO2固定在活性炭泡沫上,以增强光催化活性。材料被广泛表征,BET表面积分析显示化学活化后显着增加。基活化泡沫的表面积最大。微观分析显示出多孔泡沫结构,并证实了TiO2颗粒在碳表面的均匀分布。x射线衍射分析证实了TiO2中锐钛矿相的存在,锐钛矿以其优异的光催化活性而闻名。光催化实验表明,掺杂TiO2的酸性活性炭泡沫表现出最好的性能,在紫外光下对罗丹明B的降解效率约为19%。优异的活性被认为源于酸活化引入的表面化学改善,这有助于TiO2的分散和与污染物分子的相互作用。这项研究强调了新型碳泡沫作为一种可持续的、低成本的、潜在有效的水处理光催化剂的潜力。
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引用次数: 0
Unraveling the molecular recognition mechanism of voriconazole and functional monomers in molecularly imprinted polymer design 分子印迹聚合物设计中伏立康唑和功能单体分子识别机制的揭示
Q1 Social Sciences Pub Date : 2025-12-03 DOI: 10.1016/j.sajce.2025.12.002
Eko Adi Prasetyanto , Untung Gunawan , Dion Notario , Enade Perdana Istyastono , Meyliana Lukman Djaya , Shakira Aprillia Tanudjaja , Atthar Luqman Ivansyah
Molecularly imprinted polymers (MIP) offer highly selective recognition toward target analytes, yet their performance critically depends on the strength and nature of template–monomer interactions in the pre-polymerization stage. This study aims to develop a novel, integrative host-guest interaction approach that combines theoretical and experimental methodologies to support a rational MIP design framework. The computational elucidates the molecular recognition mechanism between voriconazole and monomers relevant to MIP formation, providing a detailed description of the complex stability and selectivity governed by non-covalent interactions. The interaction between voriconazole and 2-hydroxyethyl methacrylate (HEMA) was stabilized predominantly by hydrogen bonding and van der Waals interactions using a combination of energy analysis and electron density descriptors, supported by favorable binding energy and orbital overlap characteristics. Further investigation of multi-monomer complexes revealed that a 1:7 template-to-monomer ratio yields the most stable configuration, indicating cooperative binding effects. Non-covalent interaction analyses provided a comprehensive visualization of the domains of interaction and electron density features responsible for imprint specificity. Laboratory investigation, including the association constant and Job plot methods, confirmed the interaction of voriconazole and HEMA complex with a Ka value of 660±3729 M−1 and 1:7 template-to-monomer ratio at equilibrium in chloroform. These findings enhance the understanding of how non-covalent interactions govern the establishment of high-fidelity recognition sites and demonstrate the potential of computational assessments for the rational design of MIP, with implications for subsequent laboratory synthesis of MIP-based sensors.
分子印迹聚合物(MIP)对目标分析物具有高度选择性识别,但其性能主要取决于预聚合阶段模板-单体相互作用的强度和性质。本研究旨在开发一种新颖、综合的主客互动方法,结合理论和实验方法来支持合理的MIP设计框架。计算阐明了伏立康唑和与MIP形成相关的单体之间的分子识别机制,提供了由非共价相互作用控制的复合物稳定性和选择性的详细描述。伏立康唑与甲基丙烯酸2-羟乙基(HEMA)之间的相互作用主要由氢键和范德华相互作用稳定,利用能量分析和电子密度描述符的组合,支持有利的结合能和轨道重叠特征。对多单体配合物的进一步研究表明,模板与单体的比例为1:7时,构型最稳定,表明了协同结合效应。非共价相互作用分析提供了相互作用域和负责印记特异性的电子密度特征的全面可视化。实验结果表明,伏立康唑与HEMA配合物在氯仿溶液中的相互作用Ka值为660±3729 M−1,模板与单体的比例为1:7。这些发现增强了对非共价相互作用如何控制高保真识别位点建立的理解,并证明了计算评估对MIP合理设计的潜力,对后续实验室合成基于MIP的传感器具有重要意义。
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South African Journal of Chemical Engineering
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