Journal of the Indian Chemical Society最新文献_第5页

Study on corrosion behavior and first-principle analysis of M50 steel in lubricating oil contaminated by salt water M50 钢在受盐水污染的润滑油中的腐蚀行为研究和第一原理分析

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-15 DOI: 10.1016/j.jics.2024.101436

Qunfeng Zeng , Jiansen Hao , Jiahe Wang , Xunkai Wei , Qingjie Yu

The corrosive wear of M50 steel in lubricating oil contaminated with saline is a form of wear that often occurs within the main shaft bearings of aviation engines carried by aircraft working at sea. In the present paper, the corrosion behavior of M50 steel in lubricating oil contaminated with saline was studied. The open-circuit potential, polarization curve and impedance spectrum were analyzed by rotating electrochemical corrosion wear test. A three-layer interface microscopic molecular model was established with Materials Studio to simulate the dynamic corrosion evolution process of M50 steel self-matching pairs and the adsorption energy was calculated. The results show that the corrosion type is pitting corrosion. With the increase of saline concentration, the corrosion area becomes wider and shallower, and the size of the pitting core gradually decreases. The weight loss of M50 steel increases over time, but the trend slows down, which is also shown in the MS simulation results. Electrochemical tests show that the tribocorrosion of M50 steel is related to load, speed. As the load increases, the corrosion rate decreases. And, as the speed increases, the corrosion rate increases. This has practical significance for extending the understanding of tribocorrosion of M50 steel in marine atmospheric environments.

M50 钢在受盐水污染的润滑油中的腐蚀磨损是在海上工作的飞机所携带的航空发动机主轴轴承中经常出现的一种磨损形式。本文研究了 M50 钢在含盐润滑油中的腐蚀行为。通过旋转电化学腐蚀磨损试验分析了开路电位、极化曲线和阻抗谱。利用 Materials Studio 建立了三层界面微观分子模型，模拟了 M50 钢自匹配对的动态腐蚀演化过程，并计算了吸附能。结果表明，腐蚀类型为点腐蚀。随着盐水浓度的增加，腐蚀区域变宽变浅，点蚀核心的尺寸逐渐减小。随着时间的推移，M50 钢的重量损失会增加，但趋势会减慢，这在 MS 模拟结果中也有所体现。电化学测试表明，M50 钢的摩擦腐蚀与载荷、速度有关。随着载荷的增加，腐蚀速率降低。而随着速度的增加，腐蚀速率也会增加。这对于扩展对海洋大气环境中 M50 钢摩擦腐蚀的理解具有实际意义。

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引用次数: 0

Study on the Properties of rhodamine B fluorescent probe Y2ST 罗丹明 B 荧光探针 Y2ST 性能研究

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-14 DOI: 10.1016/j.jics.2024.101420

Lijun Jin , Lixia Jin , Haiyang Liu , Zhe Wang , yuguang Lv

Rhodamine B, hydrazine hydrate, and HCl generated the intermediate LBXJ. Next, LBXJ, chromone 3-formaldehyde, and 100 % ethanol prepared the probe Y2ST. NMR, IR, and MS. described the intermediate and probe structures. Following the determination of the structure, tests were conducted on the response time, pH value, linearity, detection limit, accuracy, coordination ratio, and recovery of samples. Additionally, the fluorescence selectivity of ions was compared. The rate of Zn²⁺ detection in zinc gluconate was 96.1 % at 5 × 10⁻⁶ mol/L--5 × 10⁻⁵ mol/L, while the detection limit of Y2ST was 0.7 × 10⁻⁶ mol/L. It can be applied to Zn²⁺ content determination.

罗丹明 B、水合肼和盐酸生成中间体 LBXJ。接着，LBXJ、3-甲醛铬酮和 100 % 乙醇制备出探针 Y2ST。核磁共振、红外和质谱对中间体和探针的结构进行了描述。确定结构后，对样品的响应时间、pH 值、线性度、检测限、准确度、配位比和回收率进行了测试。此外，还比较了离子的荧光选择性。在 5 × 10-6 mol/L--5 × 10-5 mol/L 的条件下，葡萄糖酸锌中 Zn2+ 的检测率为 96.1%，而 Y2ST 的检测限为 0.7 × 10-6 mol/L。该方法可用于 Zn2+ 含量的测定。

引用次数: 0

A study on bacterial inactivation using green synthesized photocatalytically active TiO2, MgO, TiO2/MgO nanoparticles 利用绿色合成的光催化活性 TiO2、MgO、TiO2/MgO 纳米粒子灭活细菌的研究

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-11 DOI: 10.1016/j.jics.2024.101425

Saherish Sajid, Shyam M. Kodape, Pranali Kurhade

Madhuca longifolia (Mahua) flower extracts were utilised to perform the green synthesis of titanium dioxide (TiO₂), magnesium oxide (MgO) nanoparticles, and a nanocomposite consisting of TiO₂/MgO. Mahua flower extracts were used as both reducing and capping agents in a sol-gel synthesis method. The effectiveness of the green reducing agent in improving the surface structure of the green nanoparticles was demonstrated. FTIR, XRD, FESEM, and UV vis spectroscopy were employed to analyse the successful synthesis of TiO₂, MgO, and TiO₂/MgO nanocomposites. A study was done to examine the process of employing these nanoparticles to deactivate Escherichia coli (E. coli) by photocatalysis. The effectiveness of these nanoparticles in inhibiting the growth of the bacterial species was demonstrated. The optimisation of the bacterial inactivation experiment was performed using Design Expert's RSM CCD model on all three nanoparticle samples. The optimisation study investigated the impact of nanoparticle concentration and exposure duration on the inhibition of bacterial growth. The highest levels of percent inhibition (%I) were recorded as 85.4 % for TiO₂/MgO, 82.8 % for TiO₂, and 65.14 % for MgO at a concentration of 50 mg/2 ml and an exposure time of 2 h. The effectiveness of these nanoparticles in exhibiting inhibition has been limited, indicating their prospective use in the advancement of antimicrobial coatings and other applications, such as disinfectants, in the future.

利用马杜鹃（Mahua）花提取物绿色合成了二氧化钛（TiO2）、氧化镁（MgO）纳米颗粒以及由二氧化钛/氧化镁组成的纳米复合材料。在溶胶-凝胶合成法中，桃花提取物被用作还原剂和封端剂。结果表明，绿色还原剂能有效改善绿色纳米粒子的表面结构。利用傅立叶变换红外光谱、X射线衍射、FESEM和紫外可见光谱分析了TiO2、MgO和TiO2/MgO纳米复合材料的成功合成。研究还考察了利用这些纳米粒子通过光催化使大肠杆菌（E. coli）失活的过程。结果表明，这些纳米粒子能有效抑制细菌的生长。使用 Design Expert 的 RSM CCD 模型对所有三种纳米粒子样品的细菌灭活实验进行了优化。优化研究调查了纳米粒子浓度和暴露时间对抑制细菌生长的影响。在浓度为 50 毫克/2 毫升、暴露时间为 2 小时时，TiO2/MgO 的抑菌率 (%I) 最高，为 85.4%，TiO2 为 82.8%，MgO 为 65.14%。

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引用次数: 0

Nitrogen doped TIO2/g-C3N4 nanocatalyst for photodegradation of methylene blue dye 掺氮 TIO2/g-C3N4 纳米催化剂用于亚甲基蓝染料的光降解

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-11 DOI: 10.1016/j.jics.2024.101424

A.S. Karthik , S. Senthil , D. Tamilselvi , R. Rathinam , V. Jeevanantham

In this study, the ethanol dispersion procedure was implemented to prepare the g-C₃N₄/N–TiO₂ nanocatalyst structure. Sol-gel synthesis is utilized for synthesizing N–TiO₂ and g-C₃N₄ via urea thermal decomposition. Physicochemical properties of produced photocatalysts were revealed using PL imaging, UV–vis DRS, XRD, FTIR, SEM, BET, and TEM. Evaluation of photocatalytic activity of synthetic photocatalysts by exposure to sunlight and degradation of methylene blue (MB) dye. g-C₃N₄/N–TiO₂ NCs showed excellent photocatalytic activity, reaching 96 % MB degradation efficiency in 80 min. g-C₃N₄ and N–TiO₂ doped form a nanocomposite structure that increases photocatalytic activity, affecting charge separation performance and service life. The system also exhibits the ability to collect visible and ultraviolet light. Even after four consecutive cycles, the efficiency of the MB is still above 85 %. Capture experiments showed that the decomposition of MB was mainly caused by h⁺ and O2²⁻ radicals. The results of kinetic investigations indicate that the degradation rate of g-C₃N₄/N–TiO₂ nanocomposites surpasses that of N–TiO₂ nanoparticles.

本研究采用乙醇分散法制备 g-C3N4/N-TiO2 纳米催化剂结构。利用溶胶-凝胶合成法通过尿素热分解合成 N-TiO2 和 g-C3N4。利用聚光成像、紫外可见 DRS、XRD、傅立叶变换红外光谱、扫描电镜、BET 和 TEM 揭示了所制备光催化剂的物理化学性质。g-C3N4 和 N-TiO2 掺杂形成的纳米复合结构提高了光催化活性，影响了电荷分离性能和使用寿命。该系统还具有收集可见光和紫外线的能力。即使在连续四次循环后，甲基溴的效率仍高于 85%。捕获实验表明，甲基溴的分解主要是由 h+ 和 O22- 自由基引起的。动力学研究结果表明，g-CN4/N-TiO2 纳米复合材料的降解速率超过了 N-TiO2 纳米粒子。

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引用次数: 0

Mitigating pesticide pollution: A comprehensive study on the biological treatment of clodinafop-propargyl and organic load in agricultural wastewater using a moving bed biofilm reactor (MBBR) 减轻农药污染：利用移动床生物膜反应器（MBBR）对农业废水中的氯氟吡氧乙酸和有机负荷进行生物处理的综合研究

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-11 DOI: 10.1016/j.jics.2024.101422

Gol Banoo Alasvand , Reza JalilzadehYengejeh , Sima Sabzalipour , Maryam Mohammadi Rouzbahani

The widespread use of pesticides in modern agriculture poses significant threats to public health and the environment. Addressing the growing environmental and economic concerns requires effective strategies for removing and mitigating agricultural toxins. This study evaluates the efficiency of a Moving Bed Biofilm Reactor (MBBR) in degrading clodinafop-propargyl (CF) and reducing organic matter in a controlled laboratory setting. The research focuses on initial CF concentration and hydraulic retention time (HRT) as key factors influencing removal efficiency. The biodegradation of CF was systematically carried out using the MBBR bioreactor. Results demonstrated maximum removal efficiencies of 82.51 % for CF, 88.78 % for Chemical Oxygen Demand (COD), 89.58 % for Total Phosphorus (TP), and 86.31 % for Total Nitrogen (TN). These findings highlight the MBBR's strong capability in eliminating CF and reducing nitrogen in wastewater, positioning it as a cost-effective and environmentally sustainable solution for pesticide pollution. The novelty of this study lies in its detailed examination of the MBBR's performance under varying operational conditions, providing critical insights into its efficiency and optimization. Overall, this research offers valuable contributions to environmental engineering, presenting a promising method for treating pesticide-laden agricultural wastewater and supporting sustainable farming practices.

现代农业中杀虫剂的广泛使用对公众健康和环境构成了重大威胁。要解决日益严重的环境和经济问题，就必须采取有效的策略来清除和减轻农业毒素。本研究评估了移动床生物膜反应器（MBBR）在受控实验室环境中降解氯氟吡氧乙酸（CF）和减少有机物的效率。研究的重点是影响去除效率的关键因素 CF 初始浓度和水力停留时间（HRT）。利用 MBBR 生物反应器对 CF 进行了系统的生物降解。结果表明，CF 的最大去除率为 82.51%，化学需氧量 (COD) 为 88.78%，总磷 (TP) 为 89.58%，总氮 (TN) 为 86.31%。这些发现凸显了 MBBR 在消除废水中的化学需氧量和减少氮含量方面的强大能力，使其成为一种具有成本效益和环境可持续性的农药污染解决方案。本研究的新颖之处在于详细考察了 MBBR 在不同运行条件下的性能，为其效率和优化提供了重要见解。总之，这项研究为环境工程做出了宝贵的贡献，为处理含有农药的农业废水和支持可持续农业实践提供了一种前景广阔的方法。

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引用次数: 0

Insights into phthalocyanine blue pigment dispersion: Modeling particle size distribution and grinding rate constants 对酞菁蓝颜料分散的见解：粒度分布和研磨速率常数建模

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-11 DOI: 10.1016/j.jics.2024.101428

Nilesh Prakash Badgujar , Ravindra D. Kulkarni , Tushar Deshpande , Natarajan Arumugam , Karuppiah Nagaraj

The study presents an advanced mathematical model aimed at enhancing the understanding of pigment dispersion processes, with a particular focus on analyzing the dynamics of particle size distribution and determining grinding rate constants. Pigmented dispersions are crucial in various industries, including paints, coatings, and inks, where achieving optimal particle size distribution is vital for product quality. This investigates the relationship between grinding duration and pigment dispersion, aiming to establish empirical equations for the grinding rate constant as a function of particle size distribution and feed rate. Through experimental validation, the developed kinetic model provides insights into the dynamics of pigment dispersion and offers predictive capabilities for optimizing dispersion processes. Understanding the underlying mechanisms of pigment dispersion through mathematical modeling contributes to enhancing the performance and quality of final products in diverse industrial applications. The development of a new kinetic model, effective mathematical model is proposed to accurately simulate the evolution was applicable for the particle size from 32.67 to 122.4 nm distribution of pigment during comminution processes. In addition, it was observed that the kinetic model was not applicable for the particle size from 166.2 to 190.1 nm and also confirmed that the grinding was completed within 40 min, which was possible for uniform particle size distribution.

该研究提出了一种先进的数学模型，旨在加深对颜料分散过程的理解，尤其侧重于分析粒度分布的动态变化和确定研磨速率常数。颜料分散在包括油漆、涂料和油墨在内的各种行业中都至关重要，在这些行业中，实现最佳粒度分布对产品质量至关重要。本研究探讨了研磨持续时间与颜料分散之间的关系，旨在建立研磨速率常数与粒度分布和进料速率之间的经验公式。通过实验验证，所开发的动力学模型有助于深入了解颜料分散的动态过程，并为优化分散工艺提供预测能力。通过数学建模了解颜料分散的基本机理有助于提高各种工业应用中最终产品的性能和质量。通过开发新的动力学模型，提出了有效的数学模型来精确模拟颜料在粉碎过程中粒径从 32.67 纳米到 122.4 纳米分布的演变过程。此外，还观察到该动力学模型不适用于粒度为 166.2 至 190.1 nm 的颜料，并确认研磨过程在 40 分钟内完成，因此可以实现均匀的粒度分布。

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引用次数: 0

Physical and electrochemical performance of Mn-doped zinc oxide electrode material for asymmetric supercapacitor 用于不对称超级电容器的掺锰氧化锌电极材料的物理和电化学性能

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-11 DOI: 10.1016/j.jics.2024.101416

Manisha Yadav, Sanju Choudhari, Pradeep Kumar, Pura Ram

Manganese-doped zinc oxide has emerged as a promising material for high-performance supercapacitors (SCs) due to its enhanced electrochemical properties, including improved charge storage capacity and cycling stability. Pristine Zinc oxide (ZO) and Manganese (Mn) doped (2 wt % and 4 wt %) zinc oxide (hereby labeled: ZO, 2MZO, and 4MZO) derivatives have been synthesized via an aqueous sol-gel-based co-precipitation method. The physical characterizations of synthesized samples have been performed using TGA, XRD, FESEM, and BET. The XRD has confirmed the phase pure hexagonal wurtzite structure synthesis of ZO, 2MZO, and 4MZO samples. The FE-SEM images revealed that synthesized material had shown the mixed morphology as polyhedral particles, rods, and flakes in the nano region. Mn-doped has increased specific surface by 132 % compared to bare ZO. The electrochemical characterization techniques, including CV, GCD, and EIS, have been used to access electrochemical parameters using an aqueous 4 M KOH electrolyte. A detailed CV analysis was also carried out to investigate the capacitive contribution of the material in cycling. The electrochemical characterization techniques (CV, GCD, and EIS) have been performed to access electrochemical parameters using an aqueous 4 M KOH electrolyte. The 4MZO electrode material has shown an enhancement in specific capacitance (164.28 Fg^-1) compared to pristine ZO (42.83 Fg^-1). The EIS study revealed that the 4MZO has the lowest internal impedance 0.30 Ω compared to 0.70 Ω, and 2.60 Ω for 2MZO and ZO, respectively.

掺杂锰的氧化锌具有更强的电化学特性，包括更高的电荷存储容量和循环稳定性，因此已成为高性能超级电容器（SC）的理想材料。我们采用水溶胶-凝胶共沉淀法合成了原始氧化锌（ZO）和掺杂锰（Mn）（2 wt % 和 4 wt %）的氧化锌（以下分别标为 ZO、2MZO 和 4MZO）衍生物。使用 TGA、XRD、FESEM 和 BET 对合成样品进行了物理表征。XRD 证实了 ZO、2MZO 和 4MZO 样品是纯六方菱面体结构。FE-SEM 图像显示，合成材料在纳米区域呈现出多面体颗粒、棒状和片状的混合形态。与裸 ZO 相比，掺锰的比表面增加了 132%。电化学表征技术包括 CV、GCD 和 EIS，使用 4 M KOH 水溶液电解质获取电化学参数。此外，还进行了详细的 CV 分析，以研究材料在循环过程中的电容贡献。采用电化学表征技术（CV、GCD 和 EIS），使用 4 M KOH 水溶液电解质获得电化学参数。与原始 ZO（42.83 Fg-1）相比，4MZO 电极材料显示出更高的比电容（164.28 Fg-1）。EIS 研究表明，与 2MZO 和 ZO 的 0.70 Ω 和 2.60 Ω 相比，4MZO 的内阻最低，仅为 0.30 Ω。

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引用次数: 0

Effect of varying volumes of anaerobic microbial inoculum on biodegradation and biogas production from black water 不同体积的厌氧微生物接种物对黑水生物降解和沼气生产的影响

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-11 DOI: 10.1016/j.jics.2024.101426

Sounak Bera , D. Ela-a Justina , Soumya Chatterjee, Mohan G. Vairale, Rashmi Rekha Devi, Somen Acharya, Vijay Pal, Rajeev Gupta, Dev Vrat Kamboj

Unfettered discharge of untreated black water is one of the raging environmental issues which needs to be addressed especially in many developing and third-world countries. Black water is rich in organic compounds, elements such as nitrogen and phosphorous, and harmful faecal coliforms which makes it a major threat to the environment. The present study focuses on the use of an inhouse anaerobic microbial inoculum for the treatment of black water with an emphasis on decentralized treatment systems. The effects of varying volumes of inoculum (5 %, 10 %, 20 % & 30 %) for the treatment of black water was studied. Various parameters such as pH, total solids (TS), volatile solids (VS), chemical oxygen demand (COD) and biogas production were recorded. 10 % inoculum yielded the maximum amount of biogas. The biogas volume varied from 1046 mL–1180 mL depending on the experiments carried out using either fresh inoculum or acclimatized old inoculum. The inoculum could also be reused for sustained biodegradation and biogas production process which makes its use economic and apt as inoculum for reactors used in decentralized treatment processes. An attempt was also made in this work to reduce the input COD imparted via the inoculum itself by letting the larger and heavier solids to settle. Nevertheless, it was observed that the best working inoculum was the 10 % whole inoculum in terms of biogas production and COD removal.

肆意排放未经处理的黑水是亟待解决的环境问题之一，尤其是在许多发展中国家和第三世界国家。黑水富含有机化合物、氮和磷等元素以及有害的粪便大肠菌群，对环境构成了重大威胁。本研究侧重于使用室内厌氧微生物接种物处理黑水，重点是分散式处理系统。研究了不同数量的接种物（5%、10%、20% & 30%）对处理黑水的影响。记录了各种参数，如 pH 值、总固体（TS）、挥发性固体（VS）、化学需氧量（COD）和沼气产量。10 % 的接种物产生的沼气量最大。沼气量从 1046 毫升到 1180 毫升不等，具体取决于使用新鲜接种物或适应性旧接种物进行的实验。接种物还可重复用于持续的生物降解和沼气生产过程，这使其使用更经济，也更适合用作分散式处理过程中反应器的接种物。在这项工作中，我们还尝试让较大和较重的固体沉降，以减少通过接种物本身输入的化学需氧量。尽管如此，从沼气生产和化学需氧量去除的角度来看，10% 的全接种物是最佳的工作接种物。

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引用次数: 0

In silico identification and virtual screening to discover potent therapeutic phytochemicals against CMT2A 通过硅学鉴定和虚拟筛选发现针对 CMT2A 的强效治疗植物化学物质

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-10 DOI: 10.1016/j.jics.2024.101403

Azhar Iqbal , Hassan Bin Waseem , Faisal Ali , Soukayna Baammi , Hira Faheem , Gamal A. Shazly , Hiba-Allah Nafidi , Muhammad Sajid , Muhammad Saleem Khan , Hafiza Nisha Akram , Moawaz Aziz , Noshaba Dilbar , Saad Qamar , Asif Mir , Mohammed Bourhia , Sheikh Arslan Sehgal

Charcot-Marie-Tooth (CMT2A) neuropathies are a set of monogenic diseases that affect the peripheral nervous system. The pathogenesis of CMT2A, a disease caused by genetic mutations, is linked to impaired mitochondrial dynamics and axonal biology. Therapeutic options are still limited, with only a few drugs and other authorized or underdeveloped approaches. A ligand-based virtual screening methodology was used to identify the potential MFN promoters. The natural compound subset of the ZINC database (n = 559600) was obtained and filtered using a ligand-based virtual screening technique. The top 200 compounds were identified to have more than four features that matched the target compound. Pyrx software was used to analyze the molecular docking. Based on the number and type of important binding interactions and docking results, we selected top-20 compounds with the best binding affinities for the targeted protein. 3D-QSAR analyses were performed on potential ligands identified through molecular docking analyses to predict biological activity. The pEC50 and docking scores were used to identify the potential drugs. The ADMET analysis was used to assess the kinetic characteristics of the top two drugs. According to molecular dynamics simulation, the top compound ZINC000005313168 showed high conformational stability. Based on docking results and MD findings, the best in silico hits among the compounds investigated was ZINC000005313168. These findings suggest that the compound ZINC000005313168 could be used to treat CMT2A disease. Further in vivo and in vitro studies are required to consider the present analyses.

Charcot-Marie-Tooth 神经病（CMT2A）是一组影响周围神经系统的单基因疾病。CMT2A 是一种由基因突变引起的疾病，其发病机制与线粒体动力学和轴突生物学功能受损有关。治疗方案仍然有限，只有少数药物和其他已获授权或开发不足的方法。我们采用了一种基于配体的虚拟筛选方法来确定潜在的 MFN 启动子。通过配体虚拟筛选技术，获得了 ZINC 数据库的天然化合物子集（n = 559600）并对其进行筛选。筛选出的前 200 个化合物中，有四个以上的特征与目标化合物相匹配。使用 Pyrx 软件进行分子对接分析。根据重要结合相互作用的数量和类型以及对接结果，我们选出了与目标蛋白质结合亲和力最好的前 20 种化合物。我们对通过分子对接分析确定的潜在配体进行了 3D-QSAR 分析，以预测其生物活性。利用 pEC50 和对接得分来确定潜在药物。ADMET 分析用于评估前两种药物的动力学特征。分子动力学模拟结果表明，排名第一的化合物 ZINC000005313168 具有较高的构象稳定性。根据对接结果和分子动力学模拟结果，在所研究的化合物中，ZINC000005313168 的硅学命中率最高。这些发现表明 ZINC000005313168 可用于治疗 CMT2A 疾病。需要进一步的体内和体外研究来考虑本分析结果。

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引用次数: 0

Optimization of nanofiller compositions for enhancing thermo-mechanical properties of epoxy-based composites through the application of response surface methodology with central composite design 通过应用响应面方法与中心复合设计，优化纳米填料成分以提高环氧基复合材料的热机械性能

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-09 DOI: 10.1016/j.jics.2024.101417

Anand Maurya , Pradeep Kumar , Shishir Sinha

An epoxy based composite of modified halloysite nanotubes (A) and modified fly ash (B) with improved thermo mechanical and morphological properties has been successfully fabricated. The primary objective of this study is to analyze the factors (composition of A and B) that significantly affect the properties of nanocomposites and to find out the best optimize values of these factors using Response Surface Methodology (RSM) with Central Composite Design(CCD). The enhancement of 80 percent in the tensile strength, nearly 240 percent of flexural strength, and nearly 166 percent in impact strength has been achieved at the optimal composition of A and B. The scanning electron microscopy (SEM) analysis in the present study highlight the importance of achieving proper dispersion and interaction with the polymer matrix in order to address issues like HNT aggregation. The efficient dispersion of A (3 wt%) and B (6 wt%) in the polymer is confirmed by SEM studies. In addition the TGA graph shows good thermal stability at 340 °C.

成功制备了一种基于环氧树脂的改性海泡石纳米管（A）和改性粉煤灰（B）复合材料，该复合材料具有更好的热机械性能和形态学性能。本研究的主要目的是分析对纳米复合材料性能有显著影响的因素（A 和 B 的组成），并利用响应面方法（RSM）和中央复合设计（CCD）找出这些因素的最佳优化值。本研究中的扫描电子显微镜（SEM）分析强调了实现适当分散以及与聚合物基质相互作用的重要性，以解决 HNT 聚集等问题。扫描电子显微镜研究证实了 A（3 wt%）和 B（6 wt%）在聚合物中的有效分散。此外，TGA 曲线图显示在 340 °C 下具有良好的热稳定性。

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引用次数: 0