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Machine learning-assisted optimization and evaluation of methylene blue adsorption kinetics on citrus aurantifolia leaves: Insights from isotherm and thermodynamic studies 机器学习辅助优化和评估亚甲基蓝在柑橘叶片上的吸附动力学:等温线和热力学研究的启示
IF 5.5 3区 工程技术 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-08-12 DOI: 10.1016/j.jtice.2024.105696

Background

Methylene Blue (MB) is a cationic dye widely used in various industrial and pharmacological applications. However, its improper disposal poses significant environmental and health risks due to its toxicity, carcinogenicity, and resistance to biodegradation. Despite extensive efforts have been done to remove MB using green synthesis approaches, however; there remains a critical need to enhance the efficacy of these methods through proper optimization and the use of novel green sources. Addressing these challenges is essential to mitigate the environmental impact of MB.

Methods

Citrus aurantifolia leaves powder (CALP), a simple, environmentally friendly, adsorbent has been utilized to remove MB dye. The adsorption kinetic efficacy of CALP was studied under different experimental conditions, including pH (3–9), contact time (2–8 min), and MB dye concentrations (10–70 mg/L). Additionally, machine learning (ML) was employed to optimize experimental conditions, predict, and validate the adsorption kinetic efficacy. The machine learning (ML) optimized experimental dataset which included parameters of pH (9), contact time (2 min), CALP adsorbent (0.3 gm), and MB dye concentration (70 mg/L) has shown maximum adsorption efficacy. To enhance and assess the extraction efficiency of MB dye, a response surface methodology (RSM) was employed utilizing a central composite design (CCD).

Significant findings

The adsorption efficacy of CALP was verified by the Freundlich isotherm model, which demonstrated an adsorption capacity of 415.05 mg/g with a coefficient of determination R2 of 0.999. The nonlinear pseudo-second-order kinetic model with an R2 value of 0.998 further confirms MB dye adsorption. In addition, spontaneous nature of the process was determined by calculating thermodynamic parameters such as ΔG°, ΔH°, and ΔS°. The outcomes demonstrate that CALP is a highly effective, reliable, and easily available adsorbent for the removal of MB dyes from wastewater. To the best of the author's knowledge, there are substantial unmet research gaps in the fields of wastewater treatment and adsorption modeling optimization. In particular, research that combine cutting-edge machine learning methods with conventional adsorption models to enhance process efficiency and prediction accuracy are scarce. This study is the first to employ CALP, a cost-effective and environmentally sustainable natural adsorbent, for the adsorption of MB dye utilizing a machine learning-optimized approach.

背景亚甲基蓝(MB)是一种阳离子染料,广泛应用于各种工业和药学领域。然而,由于其毒性、致癌性和抗生物降解性,甲基溴的不当处置给环境和健康带来了巨大风险。尽管人们在利用绿色合成方法去除甲基溴方面做出了大量努力,但仍亟需通过适当优化和使用新型绿色来源来提高这些方法的功效。方法柑橘叶粉(CALP)是一种简单、环保的吸附剂,已被用于去除甲基溴染料。在不同的实验条件下,包括 pH 值(3-9)、接触时间(2-8 分钟)和甲基溴染料浓度(10-70 毫克/升),研究了 CALP 的吸附动力学功效。此外,还采用了机器学习(ML)来优化实验条件、预测和验证吸附动力学功效。机器学习(ML)优化了实验数据集,其中包括 pH 值(9)、接触时间(2 分钟)、CALP 吸附剂(0.3 克)和甲基溴染料浓度(70 毫克/升)等参数,结果表明这些参数具有最大的吸附功效。为提高和评估甲基溴染料的萃取效率,采用了响应面方法 (RSM),利用了中心复合设计 (CCD)。重要发现CALP 的吸附功效通过 Freundlich 等温线模型得到了验证,其吸附容量为 415.05 mg/g,确定系数 R2 为 0.999。非线性伪二阶动力学模型的 R2 值为 0.998,进一步证实了甲基溴染料的吸附作用。此外,还通过计算 ΔG°、ΔH° 和 ΔS° 等热力学参数确定了这一过程的自发性质。结果表明,CALP 是一种高效、可靠且易于获得的吸附剂,可用于去除废水中的甲基溴染料。就作者所知,在废水处理和吸附模型优化领域还存在大量未得到满足的研究空白。尤其是将前沿的机器学习方法与传统吸附模型相结合,以提高工艺效率和预测准确性的研究更是凤毛麟角。本研究首次利用机器学习优化方法,将 CALP 这种具有成本效益和环境可持续性的天然吸附剂用于甲基溴染料的吸附。
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引用次数: 0
Adsorption and decomposition of perfluorinated compounds using NiSBA-15 and CuSBA-15 catalysts for greenhouse gas reduction 使用 NiSBA-15 和 CuSBA-15 催化剂吸附和分解全氟化合物以减少温室气体排放
IF 5.5 3区 工程技术 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-08-10 DOI: 10.1016/j.jtice.2024.105694

Background

The persistence of the environmental effects of perfluorinated compounds (PFCs) and fluorinated compounds (FCs) has raised concerns due to their widespread use and long-term impact on ecosystems and human health.

Methods

In this study, we investigated the use of NiSBA-15 and CuSBA-15 catalysts for the adsorption and decomposition of PFCs/FCs (CF₄, SF₆, NF₃, C₃F₈, and C₄F₈) by varying parameters such as weight percentage and contact time. The catalysts were synthesized through an impregnation method with stirring at 300 rpm for 24 h, followed by calcination at 550 °C for 6 h. The catalytic decomposition of NF₃ was conducted using a glass reactor with precise flow rate control and FT-IR monitoring. Variations in acid concentration during synthesis led to structural changes, transitioning from elongated rods to doughnut-like shapes and eventually spherical structures. Impregnation with nickel and copper nitrates successfully modified SBA-15, forming NiSBA-15 and CuSBA-15, as confirmed by HR-TEM images displaying black spots. Catalytic PFC decomposition experiments using unmodified SBA-15 showed limited efficiency, achieving only 15 % NF₃ removal at 500 ppm and 500 °C over 1000 min. Subsequent modification with nickel and copper significantly improved NF₃ removal efficiency.

Significant Results

CuSBA-15 exhibited superior performance compared to NiSBA-15, reaching a remarkable 95 % removal efficiency of NF3. Kinetic analysis using a pseudo-first-order reaction model demonstrated the enhanced catalytic efficiency of the modified SBA-15 catalysts, with increased reaction rate constants (K) for NF3 decomposition. This study reveals the potential of NiSBA-15 and CuSBA-15 catalysts for the adsorption and decomposition of specific PFCs/FCs, offering valuable insights into the underlying mechanisms and practical applications of these catalysts.

由于全氟化合物(PFCs)和含氟化合物(FCs)的广泛使用以及对生态系统和人类健康的长期影响,其对环境的持久性影响引起了人们的关注。在本研究中,我们通过改变重量百分比和接触时间等参数,研究了使用 NiSBA-15 和 CuSBA-15 催化剂吸附和分解 PFCs/FCs(CF₄、SF₆、NF₃、C₃F₈ 和 C₄F₈)的情况。催化剂的合成采用浸渍法,以 300 rpm 的转速搅拌 24 小时,然后在 550 °C 煅烧 6 小时。NF₃ 的催化分解采用玻璃反应器进行,并配有精确的流速控制和傅立叶变换红外监测。合成过程中酸浓度的变化导致结构发生变化,从细长棒状过渡到甜甜圈状,最终形成球形结构。用硝酸镍和硝酸铜浸渍成功地改性了 SBA-15,形成了 NiSBA-15 和 CuSBA-15,并通过显示黑点的 HR-TEM 图像得到了证实。使用未经改性的 SBA-15 进行的催化 PFC 分解实验表明,其效率有限,在 500 ppm 和 500 °C 条件下,1000 分钟内 NF₃ 的去除率仅为 15%。随后用镍和铜进行改性后,NF₃ 的去除效率明显提高。与 NiSBA-15 相比,CuSBA-15 表现出更优越的性能,对 NF 的去除率高达 95%。使用伪一阶反应模型进行的动力学分析表明,改性 SBA-15 催化剂的催化效率得到了提高,NF 分解的反应速率常数 (K) 也随之增加。这项研究揭示了 NiSBA-15 和 CuSBA-15 催化剂在吸附和分解特定全氟化合物/全氟化碳方面的潜力,为了解这些催化剂的内在机理和实际应用提供了宝贵的见解。
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引用次数: 0
Single-atom decorated hollow mesoporous carbon spheres composited with free-standing carbon cloth supported cobalt sulfide nanowire arrays as high-performance sulfur host for lithium-sulfur batteries 单原子装饰空心介孔碳球与独立碳布支撑的硫化钴纳米线阵列复合,作为锂硫电池的高性能硫宿主
IF 5.5 3区 工程技术 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-08-10 DOI: 10.1016/j.jtice.2024.105699

Background

Lithium-sulfur batteries (LSBs) are a promising next generation electrochemical energy storage device. Its commercialization however is hindered by several technical challenges, particularly shuttling of polysulfides.

Methods

A composite sulfur host, coupled with a porous current collector, was developed to mitigate the shuttling problem. Iron single atom (SAFe) decorated hollow mesoporous carbon spheres (HMCS), composited with cobalt sulfide nanowire arrays supported on free-standing carbon cloth (S-Co@CC), were fabricated as a high-performance sulfur host for LSBs. The sulfur host combines the high electrical conductivity and physical confinement capability of HMCS, the excellent polysulfides chemisorption capability of cobalt sulfide nanowire arrays, and the high catalytic efficiency of iron single atoms toward polysulfide conversion reactions, to achieve a high-performance LSB.

Significant findings

The S-Co@CC/SAFe-HMCS based LSB exhibited a high initial specific capacity of 1430 mAh g−1 at 0.1 C. For cycling stability, a specific capacity of 578 mAh g−1 was maintained after a 600-cycle operation at 1 C, achieving an ultralow average capacity decay rate of 0.029 % per cycle. The design of composite sulfur hosts, combining all functional components in one, proves to be an effective strategy to advance the development of high-performance LSBs.

锂硫电池(LSB)是一种前景广阔的下一代电化学储能装置。然而,它的商业化受到一些技术挑战的阻碍,特别是多硫化物的穿梭。为了缓解多硫化物的穿梭问题,我们开发出了一种与多孔集流器相结合的复合硫宿主。铁单质原子(SAFe)装饰的空心介孔碳球(HMCS)与支撑在独立碳布(S-Co@CC)上的硫化钴纳米线阵列复合,被制作成用于 LSB 的高性能硫宿主。该硫宿主结合了 HMCS 的高导电性和物理约束能力、硫化钴纳米线阵列优异的多硫化物化学吸附能力以及铁单质对多硫化物转化反应的高催化效率,从而实现了高性能 LSB。基于 S-Co@CC/SAFe-HMCS 的 LSB 在 0.1 摄氏度时的初始比容量高达 1430 毫安时,循环稳定性方面,在 1 摄氏度下运行 600 个循环后,比容量保持在 578 毫安时,平均容量衰减率为 0.029%。事实证明,将所有功能元件集于一身的复合硫宿主设计是推进高性能 LSB 开发的有效策略。
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引用次数: 0
Hydroxyapatite-based materials for adsorption, and adsorptive membrane process for heavy metal removal from wastewater: Recent progress, bottleneck and opportunities 用于吸附的羟基磷灰石基材料,以及用于去除废水中重金属的吸附膜工艺:最新进展、瓶颈和机遇
IF 5.5 3区 工程技术 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-08-10 DOI: 10.1016/j.jtice.2024.105668

Background

Heavy metals in water pose grave risks to human health and the environment, necessitating the development of cost-effective and sustainable materials to combat heavy metal pollution in water. Natural and waste-based materials have received exceptional attention among researchers in removing heavy metals.

Methods

The efficient hydroxyapatite (HAp) and its composites have been utilized as adsorbents and membrane materials for the efficient elimination of heavy metals from wastewater, capitalizing on their low cost, eco-friendliness, thermal stability, and efficiency.

Significant findings

The review commences with a brief highlight and comparison of methods of heavy metal removal. Then, it delves into HAp properties, synthesis methods, and the influence of preparation conditions on HAp characteristics. The paper evaluates heavy metal adsorption in terms of equilibrium conditions, isotherms, and kinetics. While adsorption is effective for heavy metal removal, it can be labor-intensive for regenerating adsorbents and costly for large-scale applications. Therefore, the paper discusses the potential of HAp-based membranes fabricated via electrospinning and phase inversion techniques. It explores the characteristics and heavy metal removal performance of HAp membranes. In conclusion, the review discusses limitations and future directions for HAp-based membranes. This article serves as a valuable resource for understanding the capabilities of HAp-based adsorbents and membranes for sustainable heavy metal removal.

水中的重金属对人类健康和环境构成严重威胁,因此有必要开发具有成本效益和可持续发展的材料,以应对水中的重金属污染。天然材料和基于废物的材料在去除重金属方面受到了研究人员的极大关注。高效的羟基磷灰石(HAp)及其复合材料凭借其低成本、生态友好性、热稳定性和高效性,已被用作吸附剂和膜材料,用于有效去除废水中的重金属。综述首先简要介绍并比较了去除重金属的方法。然后,深入探讨了 HAp 的特性、合成方法以及制备条件对 HAp 特性的影响。论文从平衡条件、等温线和动力学等方面对重金属吸附进行了评估。虽然吸附对去除重金属很有效,但吸附剂的再生需要耗费大量人力,大规模应用的成本也很高。因此,本文讨论了通过电纺丝和相反转技术制造的基于 HAp 的膜的潜力。论文探讨了 HAp 膜的特性和重金属去除性能。最后,综述讨论了基于 HAp 的膜的局限性和未来发展方向。本文是了解 HAp 基吸附剂和膜在可持续去除重金属方面的能力的宝贵资料。
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引用次数: 0
Efficient degradation of methylene blue by cobalt-lanthanum bimetallic MOFs with synergistic activation of peroxymonosulfate: Dominant role of singlet oxygen and hypervalent metal species 钴镧双金属 MOFs 在过一硫酸盐的协同激活下高效降解亚甲基蓝:单线态氧和超价态金属物种的主要作用
IF 5.5 3区 工程技术 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-08-09 DOI: 10.1016/j.jtice.2024.105695

Background

The heterogeneous catalytic system of metal-organic frameworks (MOFs)-activated peroxymonosulfate (PMS) can effectively remove organic pollutants, and has become a research hotspot in the field of wastewater treatment.

Methods

In this work, novel bimetallic MOFs (CLB-2:1) were prepared from a one-step solvothermal method with the simultaneous introduction of transition metal cobalt and rare earth metal lanthanum.

Significant findings

With methylene blue (MB) as the target pollutant, the degradation rate of the CLB-2:1/PMS system can reach 97.54 % within 10 min, and the corresponding reaction rate constant (kobs) is 0.7519 min−1. This system maintains high stability and catalytic activity in a wide pH range and different water quality conditions. Notably, the CLB-2:1/PMS system can effectively treat various organic dyes, and is widely applicable to alleviating the pollution of printing and dyeing effluents. Mechanism studies have shown that non-radical pathways such as singlet oxygen (1O2) and high-valent metal species play a leading role in the reaction process. Based on LC-MS test analysis, combined with density functional theory (DFT) calculations, the MB possible degradation pathway was proposed. In general, the bimetallic MOFs/PMS system constructed here has great application prospects in the field of organic wastewater pollution treatment.

金属有机框架(MOFs)活化过一硫酸盐(PMS)的异相催化体系能有效去除有机污染物,已成为废水处理领域的研究热点。本研究采用一步溶热法制备了新型双金属 MOFs(CLB-2:1),同时引入了过渡金属钴和稀土金属镧。以亚甲基蓝(MB)为目标污染物,CLB-2:1/PMS 体系在 10 分钟内的降解率可达 97.54%,相应的反应速率常数()为 0.7519 分钟。该体系在较宽的 pH 值范围和不同的水质条件下都能保持较高的稳定性和催化活性。值得注意的是,CLB-2:1/PMS 系统能有效处理各种有机染料,可广泛应用于缓解印染废水污染。机理研究表明,单线态氧(O)和高价金属物种等非自由基途径在反应过程中起主导作用。根据 LC-MS 测试分析,结合密度泛函理论(DFT)计算,提出了 MB 可能的降解途径。总体而言,本文构建的双金属 MOFs/PMS 系统在有机废水污染处理领域具有广阔的应用前景。
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引用次数: 0
Multiphase behaviors in a multistage vanadium leaching tank with mechanical-vapor combined stirring 机械-蒸汽联合搅拌多级钒浸出槽中的多相行为
IF 5.5 3区 工程技术 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-08-08 DOI: 10.1016/j.jtice.2024.105683

Background

The improvement of conventional mixing methods on the problems of uneven solid phase distribution and bottom mineral deposition in multi-stage vanadium-bearing shale agitated leach tanks is limited, and more novel mixing methods need to be proposed and developed.

Method

In this study, vapor-liquid-solid flow, dead-zone buildup and bubble residence time in a multistage vanadium-bearing shale leaching tank with inlet and outlet were numerically investigated and compared. Three different stirring methods, namely mechanical stirring, vapor blowing stirring, and combined mechanical vapor blowing stirring, were used to stir the samples, and different inlet speeds were compared, and the numerical models were validated by water modeling tests.

Significant Findings

The results showed that the combination of mechanical mixing and vapor blowing could reduce the ratio of the "dead zone", in which the top low-concentration zone was reduced from 0.84% to 0.178%, and the bottom deposition zone was reduced from 0.32% to 0.026% compared with only mechanical mixing. Increasing the inlet vapor flow rate would enhance the stirring effect of vanadium shale leaching tank and reduce the residence time of bubble particles in the tank. The minimum residence time of bubble particles was shortened from 10.05 s to 5.95 s, and the peak residence time of bubble particles and the distribution of vapor residence time were improved significantly. The combination of mechanical stirring and vapor blowing was favorable for solid-liquid two-phase leaching reaction. Increasing the flow rate could effectively reduce the effect of bubbles on the mixing of solid-liquid phase.

传统混合方法对多级含钒页岩搅拌浸出槽中固相分布不均和底部矿物沉积问题的改善有限,需要提出和开发更多新型混合方法。本研究对带进、出水口的多级含钒页岩浸出槽中的汽液固流动、死区积聚和气泡停留时间进行了数值研究和比较。采用机械搅拌、吹气搅拌和机械吹气联合搅拌三种不同的搅拌方式对样品进行搅拌,比较了不同的进气速度,并通过水模型试验对数值模型进行了验证。结果表明,与单纯的机械搅拌相比,机械搅拌和蒸汽喷吹相结合的方法可以降低 "死区 "比例,其中顶部低浓度区从 0.84% 降低到 0.178%,底部沉积区从 0.32% 降低到 0.026%。提高入口蒸汽流速可增强钒页岩浸出槽的搅拌效果,减少气泡颗粒在槽内的停留时间。气泡颗粒的最小停留时间从 10.05 秒缩短到 5.95 秒,气泡颗粒的峰值停留时间和蒸汽停留时间的分布也得到了明显改善。机械搅拌和蒸汽喷吹相结合的方法有利于固液两相浸出反应的进行。提高流速可有效降低气泡对固液相混合的影响。
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引用次数: 0
Deep eutectic solvent-functionalized ZIF-67: A novel bifunctional heterogeneous catalyst for chemical fixation of CO2 into cyclic carbonates 深共晶溶剂官能化 ZIF-67:将二氧化碳化学固定为环状碳酸盐的新型双功能异相催化剂
IF 5.5 3区 工程技术 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-08-08 DOI: 10.1016/j.jtice.2024.105687

Background

CO2 is one of the dominant greenhouse gases that causes global warming and a series of serious environmental problems. The catalytic chemical conversion of CO2 into value-added products is one of the attractive approaches.

Methods

A novel zeolitic imidazolate framework (ZIF-67) has been successfully synthesized by incorporating choline chloride and thiosemicarbazide-based deep eutectic solvent onto the surface of ZIF-67, denoted as ChTSC@ZIF-67. The material's textural and physical characteristics were analyzed using powder XRD, TGA, zeta potential, SEM, and BET surface area measurements.

Significant Findings

The utilization of ChTSC@ZIF-67 as a catalyst for the conversion of epoxides and carbon dioxide into cyclic carbonates, in the absence of a co-catalyst or solvent, was investigated under various experimental conditions. Optimum conditions (3 mg catalyst, 4.0 bar CO2 pressure, 80 °C, and 3 h reaction time) led to the production of diverse cyclic carbonates with excellent yield and selectivity. The synergistic effect between the active site in ZIF-67 and the deep eutectic solvent may be the main reason for the high catalytic activity. Furthermore, the catalyst retains its heterogeneous nature for more than six cycles, exhibiting no substantial decline in yield.

CO 是主要的温室气体之一,会导致全球变暖和一系列严重的环境问题。催化 CO 化学转化为高附加值产品是极具吸引力的方法之一。通过在 ZIF-67 表面加入氯化胆碱和基于硫代氨基脲的深共晶溶剂,成功合成了一种新型沸石咪唑酸框架(ZIF-67),命名为 ChTSC@ZIF-67。利用粉末 XRD、TGA、zeta 电位、扫描电镜和 BET 表面积测量分析了该材料的纹理和物理特性。在不同的实验条件下,研究了 ChTSC@ZIF-67 作为催化剂,在没有助催化剂或溶剂的情况下将环氧化物和二氧化碳转化为环碳酸盐的情况。在最佳条件下(3 毫克催化剂、4.0 巴 CO 压力、80 °C、3 小时反应时间),可生产出多种环碳酸盐,且产率和选择性极佳。ZIF-67 中的活性位点与深共晶溶剂之间的协同效应可能是催化活性高的主要原因。此外,该催化剂在超过六个循环后仍能保持其异质性,产率也没有大幅下降。
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引用次数: 0
Process design and muti-objective optimization of solid waste/biomass co-gasification considering tar formation 考虑焦油形成的固体废物/生物质联合气化工艺设计和多目标优化
IF 5.5 3区 工程技术 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-08-07 DOI: 10.1016/j.jtice.2024.105688

Background

The co-gasification of solid waste and biomass to produce syngas is an environmentally friendly technology. Unfortunately, the tar formation in the solid waste/biomass co-gasification process would degrade the product gas quality and the overall process efficiency.

Methods

In this study, the kinetics of the solid waste/biomass co-gasification is shown by the Aspen Plus simulation. Through the model validation and sensitivity analysis, it is validated that tar yield, syngas composition, and syngas yield are sensitive to gasifier temperature, steam-to-feed ratio (S/F), and blending weight ratio (B/W). It shows that the increase of the product gas yield (GY) increases CO2 concentration in the product gas, but the tar yield is reduced. To address the sustainable solid waste/biomass co-gasifier, the multi-objective optimization (MOO) algorithm is implemented to maximize GY and minimize CO2 concentration. For solving the MOO problem, the standard genetic algorithm (GA) coupled with response surface methodology (RSM) is performed to find the Pareto frontier plot, and the technique for order of preference by similarity to the ideal solution (TOPSIS) is used to determine optimal operating conditions.

Significant Findings

Under the Pareto frontier plot and TOPSIS, a GY of 2.672 Nm³/kg, CO2 concentration of 8.045 vol.%, and tar yield of 17.0617 g/Nm³ can be achieved under the optimal conditions of T = 1099.95 °C, S/F ratio = 0.79, and B/W ratio = 10.02. In addition, the CO2 absorption using CaO is added to purify CO2 up to 99.999 % of purity.

固体废物和生物质联合气化生产合成气是一项环保技术。遗憾的是,固体废物/生物质共气化过程中焦油的形成会降低产品气体的质量和整个过程的效率。本研究利用 Aspen Plus 仿真模拟了固体废物/生物质联合气化的动力学过程。通过模型验证和敏感性分析,验证了焦油产量、合成气成分和合成气产量对气化炉温度、蒸汽进料比(S/F)和混合重量比(B/W)的敏感性。结果表明,产品气产量(GY)的增加会提高产品气中的 CO 浓度,但焦油产量会降低。为解决可持续固体废物/生物质联合气化器问题,采用了多目标优化(MOO)算法,以实现 GY 最大化和 CO 浓度最小化。为解决 MOO 问题,采用了标准遗传算法(GA)与响应面方法(RSM)相结合的方法来寻找帕累托前沿图,并使用与理想解相似度排序技术(TOPSIS)来确定最佳运行条件。根据帕累托前沿图和 TOPSIS,在 T = 1099.95 °C、S/F 比 = 0.79 和 B/W 比 = 10.02 的最佳条件下,GY 可达到 2.672 Nm³/kg,CO 浓度为 8.045 vol.%,焦油产量为 17.0617 g/Nm³。此外,利用 CaO 对 CO 进行吸收,可将 CO 的纯度提纯至 99.999%。
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引用次数: 0
Eulerian-Lagrangian numerical investigation of the fluid flow properties and heat transfer of a nanofluid-cooled micro pin-fin heat sink 纳米流体冷却微型针翅散热器的流体流动特性和传热的欧拉-拉格朗日数值研究
IF 5.5 3区 工程技术 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-08-07 DOI: 10.1016/j.jtice.2024.105674

Background

While the potential benefits of hybrid nanofluids for heat transfer applications have been recognized, a comprehensive understanding of their thermal behavior remains elusive due to limited modeling data.

Methods

This study addresses this knowledge gap by leveraging Ansys Fluent and the Lagrangian-Eulerian technique to simulate a micro pin fin heat sink containing a novel hybrid nanofluid, composed of MoS2-Cu3O4 nanoparticles suspended in water. The validity of the simulations is established through meticulous comparison with established experimental data documented in the literature. The hybrid nanofluid employed in the simulations is formulated with a concentration ranging from 0.1 % to 0.5 %. Thermo-fluidic characteristics of the studied cases such as thermal performance, friction factor, and Nusselt number are presented and discussed.

Significant Findings

The findings indicate that the use of a hybrid nanofluid with a 5 % concentration increases the average Nusselt number by 7.6 %, 9.1 %, and 12.8 % in different sections of the heat sink compared to a 1 % concentration. The maximum thermal performance in this study is associated with case D, where using MoS2-Cu3O4 at a 5 % concentration and Reynolds number of 2000 results in an 8 % increase compared to the simple case.

虽然人们已经认识到混合纳米流体在传热应用方面的潜在优势,但由于建模数据有限,对其热行为的全面了解仍然遥遥无期。本研究针对这一知识空白,利用 Ansys Fluent 和拉格朗日-欧拉技术模拟了含有新型混合纳米流体的微型针翅散热器,该流体由悬浮在水中的 MoS-CuO 纳米颗粒组成。通过与文献中已有的实验数据进行细致比较,确定了模拟的有效性。模拟中使用的混合纳米流体的浓度范围为 0.1 % 至 0.5 %。对所研究案例的热流体特性(如热性能、摩擦因数和努塞尔特数)进行了介绍和讨论。研究结果表明,与浓度为 1% 的纳米流体相比,使用浓度为 5% 的混合纳米流体可使散热器不同部分的平均努塞尔特数分别增加 7.6%、9.1% 和 12.8%。本研究中热效率最高的是情况 D,与简单情况相比,使用浓度为 5%、雷诺数为 2000 的 MoS-CuO 使热效率提高了 8%。
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引用次数: 0
The effect of initial temperature on the mechanical strength of tricalcium phosphate/Chitosan/Silica aerogels nanocomposites using molecular dynamics simulation 利用分子动力学模拟研究初始温度对磷酸三钙/壳聚糖/二氧化硅气凝胶纳米复合材料机械强度的影响
IF 5.5 3区 工程技术 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-08-06 DOI: 10.1016/j.jtice.2024.105682

Background

Chitosan is an organic polymer derived from chitin, showcasing commendable biocompatibility and biodegradability, while tricalcium phosphate emerges as an active ceramic with proven biocompatibility and superior compatibility with bone tissue. This composite material, endowed with a unique amalgamation of attributes including biocompatibility, porosity, and mechanical strength, proves highly applicable in diverse fields such as tissue engineering, drug delivery systems, wound repair, and as scaffolds for cell proliferation in regenerative medicine.

Methods

The focal point of this study is an exploration of the nuanced interplay between the mechanical properties of silica aerogel/chitosan tricalcium phosphate nanocomposites with increasing initial temperature. Employing molecular dynamics (MD) simulation, the research aims to unveil the temperature-induced variations in the critical properties.

Significant Findings

The results reveal that the ultimate strength and Young's modulus values are determined to converge to 772.28 MPa and 62.291 GPa, at 297 K. As the initial temperature escalates from 300 to 350 K, the US decreases from 72.28 to 714.47 MPa. The decrease in US could be due to higher temperatures, the increased thermal energy can lead to greater atomic vibrations within the material, which can promote easier dislocation movement and result in reduced resistance to deformation. The results reveal that as temperature increases to 320 K, YM increases to 67.134, and with further increase in temperature, YM decreases to 62.865 GPa

壳聚糖是一种从甲壳素中提取的有机聚合物,具有良好的生物相容性和生物降解性,而磷酸三钙则是一种活性陶瓷,具有公认的生物相容性和与骨组织的良好兼容性。这种复合材料具有独特的综合特性,包括生物相容性、多孔性和机械强度,被证明非常适用于组织工程、药物输送系统、伤口修复等多个领域,并可作为再生医学中细胞增殖的支架。本研究的重点是探索二氧化硅气凝胶/壳聚糖磷酸三钙纳米复合材料的机械性能随初始温度升高而产生的微妙相互作用。研究采用分子动力学(MD)模拟,旨在揭示温度引起的临界特性变化。结果表明,在 297 K 时,极限强度和杨氏模量值分别为 772.28 MPa 和 62.291 GPa。US 值下降的原因可能是温度升高,热能增加会导致材料内部原子振动加剧,从而使位错运动更加容易,导致变形阻力减小。结果显示,当温度升高到 320 K 时,YM 上升到 67.134,随着温度的进一步升高,YM 下降到 62.865 GPa。
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Journal of the Taiwan Institute of Chemical Engineers
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