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Experimental and Computational Insights into the Thermophysical Properties of Glycerol and Triethanolamine Mixtures 甘油和三乙醇胺混合物热物理性质的实验和计算研究
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-03 DOI: 10.1007/s10765-026-03712-y
Evis Muzhaqi, Aycan Altun Kavaklı, Osman Nuri Şara, M. Ferdi Fellah

The density and viscosity of binary mixtures of triethanolamine (TEA) and glycerol were investigated over the full composition range at temperatures from 293.15 K to 323.15 K, under atmospheric pressure. The experimentally measured density and viscosity data were correlated with temperature-dependent equations. The excess molar volume (VE) and viscosity deviation (Δη) were determined and fitted using the Redlich–Kister polynomial equation. In addition, thermodynamic parameters, including partial molar volumes, apparent molar volumes, and thermal expansion coefficients, were evaluated to provide further insight into the mixing behavior of the system. Negative values of VE and Δη were observed over the entire range of temperatures and compositions investigated, indicating the presence of strong specific interactions between TEA and glycerol molecules. These interactions were further elucidated through Density Functional Theory (DFT) calculations. The computational results are consistent with the experimental observations, providing molecular-level support for the non-ideal volumetric and viscosity behavior of the mixtures.

研究了三乙醇胺(TEA)和甘油二元混合物在293.15 ~ 323.15 K的常压下的密度和粘度。实验测量的密度和粘度数据与温度相关方程相关。利用Redlich-Kister多项式方程确定并拟合了过量摩尔体积(VE)和粘度偏差(Δη)。此外,热力学参数,包括偏摩尔体积、表观摩尔体积和热膨胀系数,进行了评估,以进一步了解系统的混合行为。在研究的整个温度和成分范围内,观察到VE和Δη的负值,表明TEA和甘油分子之间存在强烈的特异性相互作用。通过密度泛函理论(DFT)计算进一步阐明了这些相互作用。计算结果与实验结果一致,为混合物的非理想体积和粘度行为提供了分子水平的支持。
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引用次数: 0
Thermodynamic Properties of 3,3,3-Trifluoropropene and Polyol Ester Lubricant Mixtures 3,3,3-三氟丙烯与多元醇酯润滑油混合物的热力学性质
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-03 DOI: 10.1007/s10765-026-03708-8
Yanjun Sun, Haiqi Zheng, Daoyi Guo, Gengguang Qin, Dianbo Xin, Rongkun Gao, Xinyi Liu, Chang Gang, Xiaopo Wang, Maogang He

This study investigates the thermophysical characteristics of binary mixtures involving the low-global warming potential refrigerant 3,3,3-trifluoropropene (R-1243zf) and two polyol ester (POE) lubricants (RL 32 and RL 68). Experimental measurements of solubility, liquid density, and dynamic viscosity were conducted over a temperature range of 298–353 K. These outcomes imply that R-1243zf exhibits complete miscibility with both POE oils across the studied conditions, with higher solubility observed in POE RL 32 compared to POE RL 68. The dissolution of R-1243zf significantly reduces the flow characteristics of the lubricants, particularly in the oil-rich phase, while its effect on liquid density is relatively minor. A satisfactory correlation of the phase equilibrium data was achieved with the non-random two-liquid model, and mixture densities and viscosities were accurately represented using an excess-property approach combined with Redlich–Kister expansions. Additionally, Daniel charts were constructed to illustrate the viscosity–pressure–temperature–concentration relationships for both mixtures, providing practical guidance for the selection of lubricating oils in R-1243zf-based refrigeration systems. The findings suggest that POE RL 68 offers better viscosity retention under high-temperature conditions, making it more suitable for severe operating environments.

本文研究了低全球变暖潜势制冷剂3,3,3-三氟丙烯(R-1243zf)和两种多元醇酯(POE)润滑剂(RL 32和RL 68)二元混合物的热物理特性。在298-353 K的温度范围内进行了溶解度,液体密度和动态粘度的实验测量。这些结果表明,在研究条件下,R-1243zf与两种POE油都表现出完全的混溶性,与POE RL 68相比,在POE RL 32中的溶解度更高。R-1243zf的溶解显著降低了润滑油的流动特性,特别是在富油相,而其对液体密度的影响相对较小。相平衡数据与非随机双液模型的相关性令人满意,混合密度和粘度使用过量性质方法结合Redlich-Kister展开得到了准确的表示。此外,构建了Daniel图来说明两种混合物的粘度-压力-温度-浓度关系,为r -1243zf制冷系统中润滑油的选择提供了实用指导。研究结果表明,POE RL 68在高温条件下具有更好的粘度保持性,使其更适合恶劣的操作环境。
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引用次数: 0
Microstructure and Thermal Properties of Solid Bi–Ge Alloys 固体Bi-Ge合金的显微组织和热性能
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-03 DOI: 10.1007/s10765-026-03711-z
Dragan Manasijević, Ivana Marković, Uroš Stamenković, Milena Zečević, Veljko Minić, Milan Gorgievski, Aleksandar Đorđević

Microstructures and thermal properties of solid alloys of the Bi–Ge system with a Ge content of 15.1 at.%, 40.8 at.%, 51.8 at.%, 70.3 at.%, and 85.4 at.% were investigated in the present study. Microstructural analysis was performed using scanning electron microscopy (SEM) combined with energy dispersive spectrometry (EDS). It was noticed that phase morphology of the primary germanium varies based on alloy composition from polygonal faceted to plate- and rod-like structures. Thermal diffusivity was measured by the xenon flash method in the temperature interval from 25 °C to 150 °C. The nearly constant thermal conductivity in the range of about 7 W·m−1·K−1 to 9 W·m−1·K−1 was observed over a wide compositional interval of Bi–Ge alloys, followed by its rapid increase with higher Ge content. Thermal conductivity of the studied alloys slightly decrease with the temperature increasing. Density dependence on composition at room temperature was determined using indirect Archimedean method. The obtained results from the alloy’s density measurements indicate the existence of a positive excess volume. Phase transition temperatures and latent heat of eutectic melting were measured using differential scanning calorimetry (DSC) and compared with the results of thermodynamic calculation based on the CALPHAD (calculation of phase diagram) method. Empirical equation for the estimation of the latent heat for Bi–Ge alloys was obtained.

Ge含量为15.1 at时Bi-Ge系固体合金的显微组织和热性能。%, 40.8 at。%, 51.8 at。%, 70.3 at。%, 85.4 %。%进行了研究。采用扫描电镜(SEM)结合能谱仪(EDS)对样品进行微观结构分析。注意到初生锗的相形态随合金成分的不同而变化,从多角形到板状和棒状。在25 ~ 150℃的温度区间内,用氙气闪蒸法测量了热扩散系数。在较宽的成分区间内,Bi-Ge合金的导热系数在7 W·m−1·K−1 ~ 9 W·m−1·K−1范围内基本保持恒定,随着Ge含量的增加,导热系数迅速增大。随着温度的升高,合金的导热系数略有降低。用间接阿基米德法测定了室温下成分对密度的依赖性。由合金密度测量得到的结果表明存在正的过剩体积。采用差示扫描量热法(DSC)测量了共晶熔化的相变温度和潜热,并与基于相图计算法(CALPHAD)的热力学计算结果进行了比较。得到了估算Bi-Ge合金潜热的经验公式。
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引用次数: 0
Method to Tailor a (Cubic) Four-Parameter Equation of State to a Reference Thermodynamic Property Formulation: Application to Water, Argon, and Propane 将(三次)四参数状态方程调整为参考热力学性质公式的方法:应用于水、氩气和丙烷
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-03 DOI: 10.1007/s10765-026-03705-x
Jan Hrubý, Aleš Blahut

Multiparameter equations of state (MP EOSs) are available for many fluids. Despite their accuracy, they are not suitable for all applications. In contrast to MP EOSs, cubic equations offer a Van der Waals loop with a single inflection, which is suitable for modeling phase interfaces. They are also amiable for modeling mixtures. We present a method of tailoring a cubic equation of state to a MP EOS. Four temperature-dependent parameters of the previously developed Generalized 4-Parameter Cubic Equation of State (G4C EOS) are matched to the second virial coefficient, liquid density, compressibility, and Gibbs energy. Consequently, the G4C EOS is more accurate than conventional cubic equations of state. The liquid properties are matched along a “sew-on line”, which coincides with the saturated liquid density at lower reduced temperatures and bypasses the critical region. The method is tested for argon, propane, and water. The range of temperatures in which the parameters of G4C EOS can be determined (feasibility interval) covers the validity range of the reference MP EOS with exception for water, where the high-temperature limit is 754 K or 909 K depending on the variant of data used for the second virial coefficient. Parameters of the G4C EOS and ideal gas properties are tabulated in the Supplementary Information and an interpolation scheme is provided. All thermodynamic properties can be computed for the tested fluids with provided relations and tables. Since the method has been successfully applied to three fluids with very different molecular interactions, we assume that it is applicable to a wide range of fluids. It can also be used to other equations of state with four temperature-dependent parameters.

多参数状态方程(mps EOSs)可用于许多流体。尽管它们很精确,但它们并不适用于所有应用。与MP EOSs相比,三次方程提供了一个具有单个弯曲的范德瓦尔斯环,适合于建模相界面。它们对于模拟混合物也很友好。我们提出了一种将三次状态方程裁剪为mpeos的方法。先前开发的广义四参数三次状态方程(G4C EOS)的四个温度相关参数与第二维里系数、液体密度、可压缩性和吉布斯能量相匹配。因此,G4C EOS比传统的三次状态方程更精确。液体性质沿着“缝上线”匹配,这与较低还原温度下饱和液体密度一致,并绕过临界区域。该方法对氩气、丙烷和水进行了测试。G4C EOS参数可确定的温度范围(可行性区间)涵盖了参考MP EOS的有效范围,但水除外,其高温极限为754 K或909 K,具体取决于用于第二维里系数的数据的变化。在补充资料中列出了G4C的EOS参数和理想气体性质,并给出了一种插补方案。根据所提供的关系式和表格,可以计算被测流体的所有热力学性质。由于该方法已成功应用于具有非常不同分子相互作用的三种流体,我们假设它适用于广泛的流体。它也可用于具有四个温度相关参数的其他状态方程。
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引用次数: 0
Bioinspired Heterostructured SiC Ceramic Matrix Composite Phase Change Materials with Anisotropic Phonon Transport Channels for High-Efficiency and Stable Thermal Energy Storage 具有各向异性声子传输通道的仿生异质结构SiC陶瓷基复合相变材料用于高效稳定的热能储存
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-01-20 DOI: 10.1007/s10765-026-03706-w
Shaoyu Liang, He Cui, Ruisi Gao, Pengfei Bai

Ceramic matrix composite phase change materials suffer from inherently low thermal conductivity due to solid particle contact limitations in ceramic skeleton, restricting concentrated solar energy storage applications. This study presents a bioinspired heterostructured composite that emulates the hierarchical sieve tube structures in Bombax ceiba vascular bundles to create anisotropic phonon transport channels. Integrating directionally aligned silicon carbide fibers within a porous SiC matrix via centrifugal flow-assisted alignment achieves three-dimensional anisotropic thermal conductivity. This design bypasses the high thermal resistance of sintered particle junctions using biomimetic "sieve plate-like" fiber networks. Elongated SiC fibers act as unidirectional heat conduits, minimizing phonon scattering at grain boundaries. At the expense of 9.4% total energy storage capacity, this anisotropic CPCM significantly optimized equipment performance in the required heat transfer direction. Compared to pure sodium acetate trihydrate and ordinary CPCM, the thermal conductivity in the expected direction improved by 281.19 % and 29.63 %, respectively. The energy storage rate increased by 60.54 % and 36.6 %. The maximum temperature difference in the heat transfer direction decreased by 50.39 % and 31.75 %, and the junction temperature difference reaching the working limit was reduced by 66.83 % and 52.18 %. Therefore, this CPCM efficiently and stably realized thermal energy storage, providing a research basis for building and distributed energy storage.

由于陶瓷骨架中固体颗粒接触的限制,陶瓷基复合相变材料固有的导热系数较低,限制了聚光太阳能储能的应用。本研究提出了一种仿生异质结构复合材料,该复合材料模拟了棉铃虫维管束中的分层筛管结构,以创建各向异性声子传输通道。将定向排列的碳化硅纤维集成在多孔碳化硅基体中,通过离心流辅助排列实现三维各向异性导热性。这种设计绕过了使用仿生“筛板状”纤维网络烧结颗粒结的高热阻。细长的碳化硅纤维作为单向热管,减少声子在晶界的散射。以9.4%的总储能容量为代价,该各向异性CPCM在所需的传热方向上显著优化了设备性能。与纯三水合乙酸钠和普通CPCM相比,预期方向导热系数分别提高281.19%和29.63%。储能率分别提高60.54%和36.6%。换热方向的最大温差减小了50.39%和31.75%,达到工作极限的结温差减小了66.83%和52.18%。因此,该CPCM高效稳定地实现了蓄热,为建筑和分布式储能提供了研究基础。
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引用次数: 0
Alcohol–Additive Ternary Mixtures for Sustainable Fuel Formulations: Experimental Excess Molar Enthalpy and Thermodynamic Modeling 可持续燃料配方的醇-添加剂三元混合物:实验过量摩尔焓和热力学模型
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-01-13 DOI: 10.1007/s10765-025-03682-7
Fatima Ezzahra Yatim, Khaoula Samadi, Mohamed Lifi, Fernando Aguilar, Fatima Ezzahrae M.’hamdi Alaoui

Fuel blends incorporating oxygenated additives are increasingly explored to enhance combustion efficiency and reduce greenhouse gas emissions. Understanding the thermodynamic behavior of such mixtures is essential for optimizing their formulation. In this study, the excess molar enthalpy (({H}_{m}^{E})) a key property reflecting molecular interactions and non-ideality was measured for four ternary blends containing 2-(2-methoxyethoxy)ethanol, 2-(2-ethoxyethoxy)ethanol, 2-methoxyethanol, and 2-phenoxyethanol, each mixed with ethanol, at 298.15 and 313.15 K under 0.1 MPa using a quasi-isothermal flow calorimeter. The experimental results were correlated using the Redlich–Kister, NRTL, and UNIQUAC models, while the predictive performance of the Modified UNIFAC (Dortmund) model was also assessed. Positive ({H}_{m}^{E}) values were obtained for all mixtures, indicating endothermic mixing and dominant dispersive–dipolar interactions. Among the applied models, the Redlich–Kister equation provided the best correlation with experimental data. The results contribute valuable thermodynamic benchmarks for modeling the energetics of oxygenated fuel blends and improving predictive approaches for complex liquid mixtures.

为了提高燃烧效率和减少温室气体排放,人们越来越多地探索含氧添加剂的燃料混合物。了解这类混合物的热力学行为对于优化其配方至关重要。在本研究中,使用准等温流量量热计测量了包含2-(2-甲氧基乙氧基)乙醇、2-(2-乙氧基乙氧基)乙醇、2-(2-乙氧基)乙醇、2-甲氧基乙醇和2-苯氧基乙醇的四种三元共混物在298.15 K和313.15 K下、0.1 MPa下的超摩尔焓(({H}_{m}^{E})),这是反映分子相互作用和非理想性的关键性质。使用Redlich-Kister、NRTL和UNIQUAC模型对实验结果进行相关性分析,同时对改进的UNIFAC (Dortmund)模型的预测性能进行评估。所有混合物的({H}_{m}^{E})值均为正,表明吸热混合和主要的色散-偶极相互作用。在应用的模型中,Redlich-Kister方程与实验数据的相关性最好。这些结果为模拟含氧燃料混合物的能量学和改进复杂液体混合物的预测方法提供了有价值的热力学基准。
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引用次数: 0
Volumetric, Acoustic and Optical Properties for Binary Mixtures of Acetonitrile + Aromatic Hydrocarbons: Experimental and Modeling Study 乙腈+芳烃二元混合物的体积、声学和光学性质:实验和模型研究
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-01-12 DOI: 10.1007/s10765-025-03703-5
Dana Drăgoescu, Ariel Hernández, Alexander Shchamialiou

The experimental data of densities, ρ, speeds of sound, u, and refractive indices, nD, are reported for pure compounds and their two binary mixtures of acetonitrile + aromatic hydrocarbons, namely: acetonitrile + n-propylbenzene and acetonitrile + iso-propyllbenzene, at five temperatures, in the range of T = (298.15 to 318.15) K with ΔT = 5 K, on the entire composition range and under atmospheric pressure, p = 0.1 MPa. The values obtained from experimental measurements have been correlated by the Jouyban-Acree model with good accuracy. Based on the experimental data, the excess and deviation quantities, as: excess molar volumes, (V_{m}^{E}), partial/ apparent molar volumes, deviation in speeds of sound, Δu, excess isentropic compressibilities, ({kappa_{S}^{E} }), excess molar isentropic compressibilities, (K_{S,m}^{E}), refractive index deviations, ΔnD, and excess molar refractions, ({R_{m}^{E} }), respectively, have been calculated. For each of the studied mixtures, all these excess properties have been correlated with the Redlich–Kister polynomial equation and the coefficients of correlations were reported. In addition, in this paper, the Perturbed Chain Statistical Associating Fluid Theory Equation of State (PC-SAFT EoS) was used for modeling the density as predictive approach. On the other hand, PC-SAFT + two models were used for calculate the speed of sound of binary mixtures, and PC-SAFT + four mixing rules were used for compute the refractive index of binary mixtures.

本文报道了在T = (298.15 ~ 318.15) K范围内(ΔT = 5 K)和常压p = 0.1 MPa下,纯化合物及其两种乙腈+芳烃二元混合物(乙腈+正丙苯和乙腈+异丙苯)的密度、ρ、声速、u和折射率nD的实验数据。用Jouyban-Acree模型对实验测量值进行了相关性分析,得到了较好的精度。根据实验数据,分别计算了超摩尔体积(V_{m}^{E})、偏/视摩尔体积、声速偏差Δu、超等熵可压缩性({kappa_{S}^{E} })、超摩尔等熵可压缩性(K_{S,m}^{E})、折射率偏差ΔnD和超摩尔折射率({R_{m}^{E} })。对于所研究的每种混合物,所有这些多余性质都与Redlich-Kister多项式方程相关,并报告了相关系数。此外,本文采用摄动链统计关联流体理论状态方程(PC-SAFT EoS)对密度进行建模作为预测方法。另一方面,使用PC-SAFT +两个模型计算二元混合物的声速,使用PC-SAFT +四个混合规则计算二元混合物的折射率。
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引用次数: 0
Physics-Informed Neural Network Prediction of Thermophysical Properties for Propyl Butyrate + 1-Alkanol (C6–C10) 基于物理的神经网络预测丁酸丙酯+ 1-烷醇(C6-C10)的热物理性质
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-01-12 DOI: 10.1007/s10765-025-03702-6
Adel Noubigh, Mohammad Almasi, Nasim Rahmani-Ivriq

This investigation examined the density and viscosity of five binary mixtures of propyl butyrate with 1-alkanols (C5–C10). The properties were measured across the complete composition range at temperatures from 293.15 to 323.15 K. Experimental analysis showed positive excess molar volumes, and the magnitude of these values increased with both temperature and the chain length of the 1-alkanol. These results are consistent with volume expansion upon mixing for the systems studied. A Physics-Informed Neural Network (PINN) was also developed to predict the excess molar volumes. This model, which incorporates thermodynamic constraints, was applied to the mixtures. For the datasets in this study, the model yielded an Average Absolute Deviation (AAD) of 0.0053 cm3/mol and a mean relative error of 3.23 %. Furthermore, R2 values for the model’s predictions exceeded 0.99 for all tested systems. This indicates a strong correlation between the predicted and experimental data under these specific conditions, particularly for the longer-chain alkanols and at higher temperatures.

本研究考察了五种丁酸丙酯与1-烷醇(C5-C10)二元混合物的密度和粘度。在293.15至323.15 K的温度范围内测量了整个成分的性质。实验分析表明,过量摩尔体积为正,且其大小随温度和1-烷醇链长的增加而增加。这些结果与所研究的体系在混合时的体积膨胀一致。一个物理信息神经网络(PINN)也被开发来预测多余的摩尔体积。该模型结合了热力学约束,应用于混合物。对于本研究的数据集,该模型的平均绝对偏差(AAD)为0.0053 cm3/mol,平均相对误差为3.23%。此外,模型预测的R2值在所有测试系统中都超过0.99。这表明,在这些特定条件下,特别是长链烷烃和高温下,预测数据和实验数据之间存在很强的相关性。
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引用次数: 0
Modeling and Application of Dynamic Thermal Performance of Spectrally Selective Composite Ice and Pure Ice Structures 光谱选择性复合冰与纯冰结构动态热性能的建模与应用
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-01-05 DOI: 10.1007/s10765-025-03698-z
Yuanyuan Zhang, Jing Liu, Xu Han, Hua Zhang, Yun Xia, Yue Wu

The high-temperature sensitivity of the mechanical properties of composite ice and pure ice materials makes thermal risk prediction and careful thermal management essential for ensuring the stability and durability of composite ice shell buildings. Based on previous studies on the radiation spectra of composite ice and pure ice, this study established two dynamic solar radiation and heat transfer models for composite ice and pure ice structures. Compared with temperature data from previous field tests, the average root mean square errors for the composite ice structure model and pure ice structure model were 0.86 °C and 0.91 °C, with mean absolute errors of 0.74 °C and 0.79 °C, respectively. In addition, the degree of influence of four meteorological parameters on the surface temperature of both ice structures was investigated, covering indoor and outdoor air temperatures, outdoor wind speed, and solar irradiance. The application of the two models was further extended through response surface methodology experiments to investigate the variations in the surface temperature and thermal risk of ice structures under the simultaneous effects of meteorological parameters with significant impacts, the addition ratio of reinforcing materials, and the structural thickness. Multivariate regression prediction models for the surface temperatures of ice structures were subsequently established. The results provide a method for simulating the dynamic solar radiation and heat transfer in spectrally selective ice structures in real time, as well as directly predicting the thermal risk, thus providing important references for the future operation and maintenance of composite ice shell buildings.

复合冰和纯冰材料力学性能的高温敏感性使得热风险预测和精心的热管理对于保证复合冰壳建筑的稳定性和耐久性至关重要。在前人对复合冰和纯冰辐射光谱研究的基础上,本文建立了复合冰和纯冰结构的动态太阳辐射和传热模型。与以往现场试验温度数据相比,复合冰结构模型和纯冰结构模型的平均均方根误差分别为0.86°C和0.91°C,平均绝对误差分别为0.74°C和0.79°C。此外,还研究了室内外空气温度、室外风速和太阳辐照度等4个气象参数对两种冰结构表面温度的影响程度。通过响应面法实验进一步扩展了两种模型的应用,研究了在具有显著影响的气象参数、增强材料添加比和结构厚度同时作用下冰结构表面温度和热风险的变化。建立了冰结构表面温度的多元回归预测模型。研究结果为实时模拟光谱选择性冰结构的动态太阳辐射和传热,以及直接预测热风险提供了一种方法,为复合冰壳建筑未来的运行维护提供了重要参考。
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引用次数: 0
Fick Diffusivity, Thermal Diffusivity, Thermal Conductivity, Density, and Mixture Composition of Binary Mixtures of γ-Butyrolactone and 1,4-Butanediol by Light Scattering Techniques and Conventional Methods 用光散射技术和常规方法研究γ-丁内酯和1,4-丁二醇二元混合物的菲克扩散系数、热扩散系数、导热系数、密度和混合物组成
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-01-05 DOI: 10.1007/s10765-025-03694-3
Dena Mombeini, Hubert P. Blabus, Michael H. Rausch, Tobias Klein, Thomas M. Koller, Chathura J. Kankanamge, Michael Geißelbrecht, Peter Wasserscheid, Andreas P. Fröba

γ-Butyrolactone (GBL) and 1,4-butanediol (BDO) represent a promising liquid organic hydrogen carrier (LOHC) system, for which a lack of thermophysical property data at process-relevant conditions exists. For this LOHC system, the Fick diffusivity D11, thermal diffusivity a, thermal conductivity λ, and density ρ were investigated at about 0.1 MPa as a function of temperature T and mixture composition at GBL amount fractions xGBL = (0.00, 0.25, 0.50, 0.75, and 1.00) using light scattering and conventional techniques. Vibrating U-tube densimetry and a guarded parallel-plate instrument were employed to determine ρ between T = (283 and 473) K and λ between T = (283 and 363) K. Dynamic light scattering allowed simultaneous access to a and D11 between T = (298 and 473) K in macroscopic thermodynamic equilibrium, while polarization-difference Raman spectroscopy was applied after calibration to monitor the composition. The onset of a certain decomposition or structural rearrangement was observed above about T = 398 K, depending on the sample composition and experimental boundary conditions. When such effects are small, the data for ρ, a, and D11 increase with increasing xGBL at a given T, whereas λ has the opposite trend. With the help of the results for ρ, a, and λ, values for the specific isobaric heat capacity cp could be derived. The present measurement results agree with the few experimental data for ρ and λ available in the literature for the pure mixture components and contribute to a significant extension of the thermophysical property database for this highly promising LOHC system.

γ-丁内酯(GBL)和1,4-丁二醇(BDO)是一种很有前途的液态有机载氢(LOHC)体系,但在工艺相关条件下缺乏热物性数据。利用光散射和常规技术,研究了该LOHC体系在约0.1 MPa下,在GBL量分数xGBL =(0.00, 0.25, 0.50, 0.75和1.00)下,Fick扩散系数D11、热扩散系数a、导热系数λ和密度ρ随温度T和混合物成分的变化规律。采用振动u型管密度仪和保护平行板仪测定了T = (283 ~ 473) K之间的ρ和T = (283 ~ 363) K之间的λ,动态光散射可同时获得宏观热力学平衡T = (298 ~ 473) K之间的a和D11,校正后应用偏振差分拉曼光谱监测组分。根据样品组成和实验边界条件的不同,在T = 398 K以上观察到某种分解或结构重排的开始。当这种效应很小时,在给定的T下,ρ、a和D11的数据随着xGBL的增加而增加,而λ则有相反的趋势。利用ρ、a和λ的结果,可以推导出比等压热容cp的值。目前的测量结果与文献中关于纯混合组分的ρ和λ的少量实验数据一致,并有助于显著扩展这个极有前途的LOHC系统的热物理性质数据库。
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International Journal of Thermophysics
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