Chemical Thermodynamics and Thermal Analysis最新文献_第2页

Molecular dynamics investigations on the condensation and thermophysical properties of R450A on different surfaces R450A在不同表面上的缩聚和热物理性质的分子动力学研究

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-12-26 DOI: 10.1016/j.ctta.2025.100259

Misbah Khan , Muhammad Asif Shakoori , Chen Ning , Jian Wen

Properties of materials play an essential role in increasing the performance of heat exchangers in refrigeration and air conditioning systems, leading to greater energy efficiency and minimizing environmental impact. In this work, molecular dynamics simulations have been used to investigate the condensation processes and corresponding thermal properties of R450A on various solid surfaces, such as silver, copper, aluminum, nickel, and iron. Our investigations reveal that material properties such as heat transfer efficiency have a significant influence on condensation rate and related thermal properties of refrigerants and surfaces. It is observed that the condensation rate is directly proportional to the thermal conductivity of the material. Silver material has a higher condensation rate (t = 80 ps) due to high thermal conductivity. The R450A condenses on other materials for time t = 100 ps, 125 ps, 135 ps and 150 ps for copper, aluminum, nickel, and iron, respectively. In addition, we also analyzed other properties related to the condensation process, such as density, energy, velocities, and temperature. The variations in these properties are consistent with the condensation process. These investigations are helpful for identifying the most efficient materials for heat exchangers and condensers, offering valuable guidance for optimizing refrigeration and air conditioning system design and improving thermal management technologies.

材料的特性在提高制冷和空调系统中热交换器的性能方面起着至关重要的作用，从而提高能源效率并最大限度地减少对环境的影响。在这项工作中，分子动力学模拟研究了R450A在不同固体表面（如银、铜、铝、镍和铁）上的冷凝过程和相应的热性能。我们的研究表明，传热效率等材料性能对制冷剂和表面的冷凝速率和相关热性能有显著影响。可以观察到，冷凝速率与材料的导热系数成正比。银材料具有较高的冷凝速率（t = 80 ps），由于其高导热性。对于铜、铝、镍和铁，R450A在时间t = 100ps、125ps、135ps和150ps时分别在其他材料上冷凝。此外，我们还分析了与冷凝过程相关的其他特性，如密度、能量、速度和温度。这些性质的变化与缩合过程是一致的。这些研究有助于确定最有效的热交换器和冷凝器材料，为优化制冷和空调系统设计和改进热管理技术提供有价值的指导。

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引用次数: 0

Integrated adsorption, kinetic–thermodynamic, and computational assessment of cestrum nocturnum as a green corrosion inhibitor for Carbon Steel in 1 M HCl 综合吸附，动力学-热力学和计算评价赤霉夜曲作为1 M HCl中碳钢的绿色缓蚀剂

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-12-26 DOI: 10.1016/j.ctta.2025.100261

Silas.O. Okuma, Martins Obaseki

This study investigates Cestrum nocturnum leaf extract (CNLE) as an eco-friendly corrosion inhibitor for carbon steel in 1 M HCl. The extract was characterized using Fourier-transform infrared spectroscopy (FTIR) and thermogravimetric/differential thermal analysis (TGA/DTA). Corrosion inhibition was assessed via gravimetric analysis and atomic absorption spectrometry, while the interaction mechanism was evaluated using quantum-chemical (DFT) and molecular dynamics (MD) simulations.FTIR analysis identified O–H/N–H, carbonyl, and aromatic functional groups capable of strong adsorption onto iron surface sites. TGA/DTA confirmed the extract's thermal stability below 100 °C, a relevant range for industrial processes like acidizing and flowline operations. Thermometric and gravimetric tests demonstrated clear concentration-dependent inhibition, with efficiencies reaching 94.41 % (thermometric) and 92.44 % (gravimetric) at 0.8 g L⁻¹.Adsorption data were well-described by both Langmuir and Freundlich isotherms (R² up to 0.998). The negative ΔG_ads values indicated a spontaneous adsorption process, and the magnitudes suggested a mixed physisorption–chemisorption mechanism. Thermodynamic activation and adsorption parameters further corroborated an endothermic process with combined physical and chemical interactions.DFT and MD simulations of the dominant constituents, oleic acid and piperidine, revealed strong electron-donating character, favorable adsorption geometries, and robust binding on the Fe(110) surface, aligning with the experimental observations.In conclusion, CNLE presents a novel, plant-based corrosion inhibitor for carbon steel. It emerges as a promising and sustainable alternative to conventional synthetic inhibitors for mitigating corrosion in acidic environments such as pickling and oil-well acidization.

研究了夜曲叶提取物（CNLE）在1 M HCl中作为碳钢的环保型缓蚀剂。采用傅里叶红外光谱（FTIR）和热重/差热分析（TGA/DTA）对提取物进行了表征。通过重量分析和原子吸收光谱法评估了腐蚀抑制作用，同时使用量子化学（DFT）和分子动力学（MD）模拟评估了相互作用机制。FTIR分析发现O-H / N-H、羰基和芳香官能团在铁表面有很强的吸附能力。TGA/DTA证实了该提取物在100℃以下的热稳定性，该温度范围适用于酸化和管线作业等工业过程。温度和重量测试显示出明显的浓度依赖性抑制作用，在0.8 g L⁻¹时，效率达到94.41%（温度）和92.44%（重量）。Langmuir和Freundlich等温线均能很好地描述吸附数据（R²达0.998）。负ΔGads值表明吸附过程为自发吸附过程，大小表明物理-化学混合吸附机制。热力学活化和吸附参数进一步证实了一个物理和化学相互作用的吸热过程。对主要成分油酸和哌啶的DFT和MD模拟显示，其具有较强的给电子特性、良好的吸附几何形状以及在Fe（110）表面的牢固结合，与实验观察结果一致。综上所述，CNLE是一种新型的植物基碳钢缓蚀剂。在酸洗和油井酸化等酸性环境中，它是传统合成缓蚀剂的一种有前景的可持续替代品。

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引用次数: 0

Non-isothermal kinetic modelling of coconut husk pyrolysis using model-fitting and model-free approaches 椰壳热解的非等温动力学模型拟合与无模型方法

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-12-26 DOI: 10.1016/j.ctta.2025.100260

Odunayo T. Ore, Dayo A. Ayeni, Festus M. Adebiyi, Olamilekan Isaiah Ajayi

Increasing interest in thermochemical conversion of agricultural residues is motivated by its promising potential to supply the increasing demand for renewable energy. The kinetics of coconut husk pyrolysis have been studied to determine the suitability of the product in terms of the sustainability of bio-oil production. Proximate and ultimate analysis showed the high content of volatile matter (60.83 %) and carbon (44.30 %) and low ash (10.55 %), which makes it a good energy conversion material. Heating rates of 10, 20 and 30°C/min in thermogravimetric (TGA) and differential thermogravimetric (DTG) analysis revealed three principal thermal degradation stages: loss of moisture, active devolatilization and fragmentation of lignin. The positive activation energies calculated by the Coats-Redfern, Flynn-Wall-Ozawa, and Kissinger-Akahira Sunose kinetic methods confirmed the temperature-dependent nature of the reactions. The study confirmed the feasibility of producing sustainable fuels from coconut husk.

对农业残留物热化学转化的兴趣日益增加，其有可能满足对可再生能源日益增长的需求。研究了椰子壳热解的动力学，以确定产品在生物油生产的可持续性方面的适用性。近似分析和终值分析表明，其挥发物（60.83%）和碳（44.30%）含量高，灰分（10.55%）含量低，是一种良好的能量转换材料。热重（TGA）和差热重（DTG）分析显示，升温速率为10、20和30°C/min时，木质素的热降解分为三个主要阶段：水分损失、主动脱挥发和木质素碎裂。Coats-Redfern、Flynn-Wall-Ozawa和Kissinger-Akahira Sunose三种动力学方法计算的正活化能证实了反应的温度依赖性。该研究证实了从椰子壳中生产可持续燃料的可行性。

引用次数: 0

Experimental study and thermodynamic modeling of cadmium behavior in the PO₄–SO₄–Ca–Cd–H₂O system using the extended Debye–Hückel model 扩展debye - h<s:1> ckel模型在PO₄-SO₄- ca - cd - h2o体系中镉行为的实验研究和热力学建模

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-12-22 DOI: 10.1016/j.ctta.2025.100258

Raja Belkhair , Lhachmi Khamar , Fatima ezzahra Baali , Radouane Chatit , M. Saddik Kadiri

Cadmium (Cd) is a highly toxic heavy metal commonly present as an impurity in phosphate rock and is directly transferred to phosphoric acid (PAC) during the leaching process. This study investigates the thermodynamic behavior of cadmium within the PO₄–SO₄–Ca–Cd–H₂O system to better understand its speciation and potential for removal during PAC production. The Debye–Hückel model was employed to predict the thermodynamic saturation indices of minerals capable of incorporating cadmium into their structures, under varying conditions ranging from dilution to saturation and at different temperatures. To validate the model, a comprehensive comparison was conducted between its predictions and experimental macroscopic measurements (pH, density, and conductivity) across the same temperature range. The results show strong agreement, with Root Mean Square Error (RMSE) values of 0.2118 for pH, 0.0507 g/cm³ for density, and 5.572 mS/cm for conductivity, indicating high predictive accuracy. The R² values are also close to 1, confirming an excellent correlation between measured data and model predictions. In addition, the predicted saturation indices for gypsum (SI ≥ 0) show consistent trends across all studied conditions, confirming the robustness of the thermodynamic predictions. However, the model still presents certain limitations, particularly in its ability to predict all cadmium-containing phases observed experimentally.

镉（Cd）是一种剧毒重金属，通常作为杂质存在于磷矿中，并在浸出过程中直接转移到磷酸（PAC）中。本研究考察了镉在PO₄-SO₄-Ca-Cd-H₂O体系中的热力学行为，以更好地了解其形态和PAC生产过程中的去除潜力。采用debye - h ckel模型预测了在从稀释到饱和的不同条件和不同温度下，能够将镉纳入其结构的矿物的热力学饱和指数。为了验证该模型，在相同温度范围内，将其预测值与实验宏观测量值（pH、密度和电导率）进行了全面比较。结果显示出很强的一致性，pH值的均方根误差（RMSE）为0.2118，密度为0.0507 g/cm³，电导率为5.572 mS/cm，表明预测精度很高。R²值也接近于1，证实了测量数据和模型预测之间的良好相关性。此外，预测的石膏饱和指数（SI≥0）在所有研究条件下都表现出一致的趋势，证实了热力学预测的稳健性。然而，该模型仍然存在一定的局限性，特别是在预测实验观察到的所有含镉相的能力方面。

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引用次数: 0

Liquid–liquid equilibria and NRTL thermodynamic modeling of thiophene extraction from ternary n-paraffin mixtures (C12, C14, and C16) with methylimidazolium hexafluorophosphate ionic liquids 六氟磷酸甲基咪唑离子液体萃取三元正石蜡混合物（C12、C14和C16）中噻吩的液液平衡和NRTL热力学模型

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-12-21 DOI: 10.1016/j.ctta.2025.100257

Abubaker A. Mohammad, Abdullah Aljasmi, Adel S. Al-Jimaz, Khaled H.A.E. Alkhaldi, Mohammad S. AlTuwaim

Reducing sulfur content in fuels is vital for minimizing sulfur oxide emissions and their environmental impacts. This study examines the liquid–liquid extraction of thiophene (C₄H₄S) from model diesel fuels using imidazolium-based ionic liquids as selective solvents. The systems investigated involved n-dodecane, n-tetradecane, or n-hexadecane with thiophene and one of three ionic liquids: 1-octyl-3-methylimidazolium hexafluorophosphate [C₈mim][PF₆], 1-nonyl-3-methylimidazolium hexafluorophosphate [C₉mim][PF₆], and 1-decyl-3-methylimidazolium hexafluorophosphate [C₁₀mim][PF₆]. Liquid–liquid equilibrium (LLE) data were measured at 313.15 K and 101.3 kPa, with distribution ratios and selectivity values determined to evaluate desulfurization efficiency. The effect of alkyl chain length in both the hydrocarbon and the ionic liquid phases was systematically investigated. The Non-Random Two-Liquid (NRTL) model successfully correlated the experimental data, yielding low root-mean-square deviations and reliable binary interaction parameters. Ternary phase diagrams, constructed with experimental and calculated tie-lines, illustrate the extraction performance. The findings (K = 2.57–4.49, S = 128–625) demonstrate that the investigated ionic liquids exhibit high efficiency in thiophene extraction, underscoring their suitability as promising candidates for fuel desulfurization applications.

减少燃料中的硫含量对于尽量减少硫氧化物排放及其对环境的影响至关重要。研究了以咪唑基离子液体为选择性溶剂，液液萃取模型柴油中噻吩（C₄H₄S）的工艺。所研究的体系涉及正十二烷、正十四烷或正十六烷与噻吩和三种离子液体中的一种：1-辛基-3-甲基咪唑六氟磷酸盐[C8mim][PF货号]、1-壬基-3-甲基咪唑六氟磷酸盐[C9mim][PF货号]和1-癸基-3-甲基咪唑六氟磷酸盐[C10mim][PF货号]。测定了313.15 K和101.3 kPa下的液液平衡（LLE）数据，确定了分布比和选择性值，以评价脱硫效率。系统地研究了烷基链长对烃相和离子液相的影响。非随机双液体（NRTL）模型成功地将实验数据关联起来，得到了较低的均方根偏差和可靠的二元相互作用参数。用实验和计算的连接线构建的三元相图说明了提取性能。研究结果（K = 2.57 ~ 4.49, S = 128 ~ 625）表明，所研究的离子液体对噻吩的萃取效率很高，强调了它们在燃料脱硫方面的应用前景。

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引用次数: 0

OpenFoam modelling of microchannel liquid-liquid extraction of ternary mixture of isooctane + thiophene + two methylimidazolium dicyanamide-based ionic liquids 异辛烷+噻吩+二甲基咪唑双氰胺基离子液体三元混合物微通道液液萃取的OpenFoam模型

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-12-18 DOI: 10.1016/j.ctta.2025.100256

Abdullah Aljasmi, Abubaker A. Mohammad, Adel S. Aljimaz, Khaled H.A.E. AlKhaldi

Liquid-liquid extraction in a microchannel system was investigated for a ternary mixture of isooctane, thiophene, and two ionic liquids: 1-ethyl-3-methylimidazolium dicyanamide [emim][DCA] and 1‑butyl‑3-methylimidazolium dicyanamide [bmim][DCA] at 313.15 K and atmospheric pressure. The microchannel approach was selected to enhance mass transfer and separation efficiency due to its large interfacial area and short diffusion distances. The extraction process was analyzed using a computational method and the results were validated against experimental data. Simulations were conducted using interMixingFOAM module available in OpenFOAM, a widely recognized open-source computational fluid dynamics (CFD) software, to model the flow dynamics and mass transfer behavior within the microchannel. The simulations validated the reliability of OpenFOAM in modeling and optimizing LLE processes, achieving > 96 % of the equilibrium values of the mole fractions of the extracted components obtained for 100 µm channel width. The study demonstrated the effectiveness of OpenFOAM in predicting the behavior of liquid-liquid extraction in microchannels, providing detailed insights into phase distribution and concentration gradients. The results confirmed the high efficiency of this method for separating thiophene from isooctane using [emim][DCA] and [bmim][DCA] as effective solvents. This approach holds significant promise for industrial applications in the purification of hydrocarbon streams, particularly in desulfurization processes, by using the accuracy of CFD simulations to optimize performance of liquid-liquid extraction processes.

研究了异辛烷、噻吩和1-乙基-3-甲基咪唑双氰酰胺[emim][DCA]和1-丁基-3-甲基咪唑双氰酰胺[bmim][DCA]三元离子液体在313.15 K和常压下的液液萃取。由于微通道的界面面积大，扩散距离短，因此选择微通道方法来提高传质和分离效率。采用计算方法对提取过程进行了分析，并与实验数据进行了验证。利用开源计算流体动力学软件OpenFOAM中的interMixingFOAM模块进行模拟，模拟微通道内的流动动力学和传质行为。仿真验证了OpenFOAM在模拟和优化LLE过程中的可靠性，在100µm通道宽度下，提取组分的摩尔分数达到了96%的平衡值。该研究证明了OpenFOAM在预测微通道中液液萃取行为方面的有效性，提供了相分布和浓度梯度的详细信息。结果表明，以[emim][DCA]和[bmim][DCA]为有效溶剂，该方法可高效分离噻吩和异辛烷。通过CFD模拟的准确性来优化液-液萃取过程的性能，该方法在碳氢化合物流净化，特别是脱硫过程的工业应用中具有重要的前景。

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引用次数: 0

Thermodynamic phase stability, structural, mechanical, optoelectronic, and thermoelectric properties of the III-V semiconductor AlSb for energy conversion applications 用于能量转换的III-V型半导体AlSb的热力学相稳定性、结构、机械、光电和热电性能

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-12-16 DOI: 10.1016/j.ctta.2025.100255

Iskandar Raufov , Dilshod Nematov , Saidjafar Murodzoda , Sakhidod Sattorzoda , Anushervon Ashurov

This study presents a first-principles investigation of the structural, thermodynamic, electronic, optical, and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43 m) and hexagonal (P6₃mc) phases. Both structures are dynamically and mechanically stable, which is confirmed by phonon calculations and the Born-Huang criteria. The lattice constants obtained using the SCAN and PBEsol functionals show good agreement with experimental data. The cubic phase has a direct band gap of 1.66–1.78 eV, while the hexagonal phase has 1.48–1.59 eV, as confirmed by mBJ and HSE06 calculations. Under external pressure, the band gap decreases in the cubic phase and increases in the hexagonal phase due to different s-p orbital hybridization mechanisms. The optical absorption coefficient reaches 10⁶ cm^-1, which is comparable to or higher than values known for other III–V semiconductors. The Seebeck coefficient exceeds 1500 µV/K under intrinsic conditions, and the thermoelectric performance improves above 600 K due to enhanced phonon scattering and lattice anharmonicity. The calculated formation energies (-1.316 eV for F-43 m and -1.258 eV for P6₃mc) confirm that the cubic phase is thermodynamically more stable. The hexagonal phase shows higher anisotropy and lower lattice stiffness, which is beneficial for thermoelectric applications. These results demonstrate how crystal symmetry, phonon behavior, and charge transport are connected, and they provide useful guidance for the design of AlSb-based materials for optoelectronic and energy-conversion technologies.

本研究对立方相（F-43 m）和六方相（P63mc）的锑化铝（AlSb）的结构、热力学、电子、光学和热电性质进行了第一性原理研究。这两种结构都是动态和机械稳定的，这被声子计算和Born-Huang准则所证实。用SCAN和PBEsol泛函得到的晶格常数与实验数据吻合较好。通过mBJ和HSE06计算证实，立方相的直接带隙为1.66 ~ 1.78 eV，而六方相的直接带隙为1.48 ~ 1.59 eV。外压作用下，由于不同的s-p轨道杂化机制，带隙在立方相中减小，在六方相中增大。光学吸收系数达到106 cm-1，与其他III-V半导体的已知值相当或更高。在本征条件下，塞贝克系数超过1500µV/K，在600 K以上，由于声子散射和晶格非谐性增强，热电性能得到改善。计算的地层能（F-43 m为-1.316 eV， P63mc为-1.258 eV）证实立方相在热力学上更稳定。六方相具有较高的各向异性和较低的晶格刚度，有利于热电应用。这些结果证明了晶体对称性、声子行为和电荷输运是如何联系在一起的，并为光电和能量转换技术中基于alsb的材料的设计提供了有用的指导。

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引用次数: 0

Investigation of the temperature effect on the lithium-based energy storage system {LiBF₄ + γ-butyrolactone} using the molecular dynamics approach and the DFT method 用分子动力学方法和DFT方法研究了温度对锂基储能体系{LiBF₄+ γ-丁内酯}的影响

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-12-12 DOI: 10.1016/j.ctta.2025.100254

Sanaa RABII, Soumia CHLIYAH, Ayoub LAHMIDI, Samir CHTITA, Mhammed EL KOUALI, Abdelkbir ERROUGUI

The growing consumer interest in electric vehicles and portable electronic devices powered by renewable and sustainable energy sources underscores the urgent need to address the global energy crisis and the associated environmental challenges. Rechargeable batteries, as essential components of electrochemical energy storage systems, are at the forefront of intensive design efforts aimed at enhancing performance while reducing both environmental impact and production costs. In this study, we employed two complementary molecular simulation approaches. The first is a classical molecular dynamics (MD) method, utilizing advanced numerical techniques to integrate the equations of motion with the OPLS-AA force field. The second is a quantum mechanical approach based on density functional theory (DFT), with calculations carried out using the ORCA software package. These calculations employed the B3LYP-D3 functional in conjunction with various basis sets, including def2-TZVP, 6-31G(d), and 6-311++G(d,p). Solvent effects were modeled using the conductor-like polarizable continuum model (CPCM). The resulting computational framework enabled a comprehensive investigation of the thermodynamic, electronic, structural, dynamic, and dielectric properties of the {LiBF₄ - GBL} energy system over a broad temperature range (298.15–373.15 K). The insights gained from the MD and DFT simulations contribute significantly to the development of next-generation lithium-based batteries and advance the progress of sustainable energy storage technologies.

消费者对可再生能源和可持续能源驱动的电动汽车和便携式电子设备的兴趣日益浓厚，这凸显了解决全球能源危机和相关环境挑战的迫切需要。可充电电池作为电化学储能系统的重要组成部分，在提高性能的同时减少对环境的影响和生产成本，是密集设计工作的前沿。在本研究中，我们采用了两种互补的分子模拟方法。第一种是经典分子动力学（MD）方法，利用先进的数值技术将运动方程与OPLS-AA力场进行积分。第二种是基于密度泛函理论（DFT）的量子力学方法，使用ORCA软件包进行计算。这些计算将B3LYP-D3泛函与各种基集结合使用，包括def2-TZVP， 6-31G(d)和6-311++G（d,p）。采用类导体极化连续介质模型（CPCM）模拟溶剂效应。由此产生的计算框架能够在广泛的温度范围（298.15-373.15 K）内对{LiBF₄- GBL}能量体系的热力学、电子、结构、动力学和介电性能进行全面的研究。从MD和DFT模拟中获得的见解有助于下一代锂基电池的发展，并推动可持续能源存储技术的进步。

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引用次数: 0

Viscosity model of KCl-NaCl-H2O and CaCl2-NaCl-H2O brines, in the temperature range from 273.15 to 333.15 K KCl-NaCl-H2O和CaCl2-NaCl-H2O盐水在273.15 ~ 333.15 K温度范围内的粘度模型

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-12-11 DOI: 10.1016/j.ctta.2025.100253

Andrés Soto-Bubert , Rashmi Bhardwaj , Roberto Acevedo

This article concerns the determination of viscosities for specific ternary brine systems, namely KCl–NaCl–H₂O and CaCl₂–NaCl–H₂O, using a mathematical fitting model based on a power-series expansion. The independent continuous variables are molality (moles of solute per kilogram of solvent) and temperature. The molality spans the dilution range of the salts, while the temperature varies from 273.15 K to 333.15 K. The proposed model interpolates the available literature data with an average absolute deviation (%AAD) of 1–5 % in both systems, at constant atmospheric pressure. The dissolution range was selected to avoid precipitation phenomena; for example, in the case of NaCl, the interval extends from 0 to 6.5 mol kg⁻¹, and a similar range applies to KCl. However, for CaCl₂ the range extends up to 9.2 mol kg⁻¹. Since adequate experimental data are not available over the full ranges of temperature and concentration, an approximate model was developed that—at least in principle—can provide extrapolated data that follow the trend of the isothermal surface variations as the system composition changes. This approach is justified because some isotherms are sufficiently populated with reliable experimental data. The proposed model is highly efficient and competitive, and it can serve as a basis for developing predictive viscosity models with a greater number of components.

本文采用基于幂级数展开的数学拟合模型，研究了kcl - nacl - h2o和cacl2 - nacl - h2o这两种特定三元卤水体系粘度的测定。独立的连续变量是摩尔浓度（每千克溶剂中溶质的摩尔数）和温度。当温度在273.15 ~ 333.15 K范围内变化时，摩尔浓度跨越了盐的稀释范围。所提出的模型在恒定大气压下对两个系统的平均绝对偏差（%AAD）为1 - 5%的现有文献数据进行插值。选择溶解范围以避免沉淀现象；例如，NaCl的变化范围从0到6.5 mol kg⁻¹，KCl的变化范围也类似。然而，对于ccl₂，范围扩展到9.2 mol kg⁻¹。由于在整个温度和浓度范围内没有足够的实验数据，因此开发了一个近似模型，至少在原则上可以提供随系统组成变化的等温表面变化趋势的外推数据。这种方法是合理的，因为一些等温线有足够的可靠的实验数据。该模型具有很高的效率和竞争力，可以作为开发具有更多组分的预测粘度模型的基础。

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引用次数: 0

Characterization of tea factory waste biomass via TGA: Pyrolysis kinetics and thermal behavior 茶厂废弃物生物质热重热分析表征：热解动力学和热行为

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-12-06 DOI: 10.1016/j.ctta.2025.100251

Hafis Muhammed , K. Balaji , N. Tamilarasan , D. Senthil kumar , R. Sakthivel

This study investigates the pyrolysis kinetics and thermal degradation behavior of Tea Factory Waste (TFW) biomass using thermogravimetric analysis (TGA). Considering the environmental concerns associated with the disposal of large volumes of tea waste, this work explores its potential as a renewable energy feedstock. Proximate and ultimate analyses showed TFW has low moisture (5.50 %), high volatile matter (70.07 %), and low ash (3.87 %), indicating suitability for pyrolysis. The TGA experiments, conducted at various rates of heat flows of 10–30 °C/min, identified three main stages of degradation: drying, active pyrolysis, and char formation. Five model-free kinetic methodologies, Kissinger, Kissinger–Akahira–Sunose (KAS), Ozawa–Flynn–Wall (OFW), Starink, and Friedman, facilitated the determination of kinetic characteristics for pyrolysis (activation energy and pre-exponential factor) and thermodynamic characteristics (enthalpy change, change in Gibbs' free energy, and entropy change). The results provide fundamental data for optimizing TFW pyrolysis for biofuel production and developing sustainable waste-to-energy processes.

利用热重分析（TGA）研究了茶厂废弃物（TFW）生物质的热解动力学和热降解行为。考虑到与处理大量茶叶废弃物相关的环境问题，本研究探索了其作为可再生能源原料的潜力。近似分析和最终分析表明，TFW具有低水分（5.50%）、高挥发物（70.07%）和低灰分（3.87%）的特点，适合热解。在10-30°C/min的不同热流速率下进行的TGA实验确定了降解的三个主要阶段：干燥、活性热解和成焦。Kissinger、Kissinger - akahira - sunose （KAS）、Ozawa-Flynn-Wall （OFW）、Starink和Friedman五种无模型动力学方法有助于确定热解的动力学特征（活化能和指数前因子）和热力学特征（焓变、吉布斯自由能变化和熵变）。研究结果为优化TFW热解用于生物燃料生产和开发可持续的废物转化能源工艺提供了基础数据。

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引用次数: 0