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Thermophysical Analysis and Molecular Modeling of 2-Propanol–Glycol Ether Mixtures Between 293.15 K and 323.15 K: Implications for Renewable Fuel Formulations 293.15 K和323.15 K之间的2-丙醇-乙二醇醚混合物的热物理分析和分子模型:对可再生燃料配方的影响
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-08-06 DOI: 10.1007/s10765-025-03616-3
Khaoula Samadi, Mohamed Lifi, Ilham Abala, Natalia Muñoz-Rujas, Fatima Ezzahrae M’hamdi Alaoui, Fernando Aguilar

Short-chain alcohols and glycol ethers are increasingly being considered as promising additives or components in biofuels due to their favorable physicochemical properties and alignment with the growing demand for sustainable and low-emission energy sources in the transportation sector. This study presents experimental data for five binary mixtures of 2-propanol with glycol ethers: 2-(2-methoxyethoxy)ethanol, 2-(2-ethoxyethoxy)ethanol, 2-methoxyethanol, 2-phenoxyethanol, and 2-butoxyethanol. Measurements of excess molar enthalpy (({H}_{m}^{E})), density (ρ), speed of sound (u), and refractive index (nD) were performed over the temperature range 293.15 K–323.15 K at 0.1 MPa. Derivative thermodynamic properties, excess molar volume (({V}^{E})), isentropic compressibility (ks), and refractive index deviation (ΔnD), were calculated from the experimental data. Density data were correlated using PC-SAFT and Peng–Robinson equations of state, while polynomial equations were employed to fit ρ, u, nD, and ks as functions of composition. The Redlich–Kister equation was used to fit ({V}^{E}) and ΔnD. Excess molar enthalpy (({H}_{m}^{E})) was modeled using both the Redlich–Kister correlation and thermodynamic activity coefficient models, UNIQUAC, NRTL, and Modified UNIFAC, to interpret molecular interactions. All the studied mixtures exhibit endothermic behavior. The results contribute to a deeper understanding of the behavior of alcohol/glycol ether mixtures and their potential application in fuel formulations.

由于短链醇和乙二醇醚具有良好的物理化学特性,并且符合运输部门对可持续和低排放能源日益增长的需求,因此越来越多地被认为是生物燃料中有前途的添加剂或成分。本研究介绍了2-丙醇与乙二醇醚的五种二元混合物的实验数据:2-(2-甲氧基乙氧基)乙醇、2-(2-乙氧基乙氧基)乙醇、2-甲氧基乙醇、2-苯氧基乙醇和2-丁氧基乙醇。在0.1 MPa下,在293.15 K - 323.15 K的温度范围内测量了过量摩尔焓(({H}_{m}^{E}))、密度(ρ)、声速(u)和折射率(nD)。根据实验数据计算了导数热力学性质、过量摩尔体积(({V}^{E}))、等熵压缩率(ks)和折射率偏差(ΔnD)。密度数据使用PC-SAFT和Peng-Robinson状态方程进行相关,而ρ、u、nD和ks作为组成函数使用多项式方程进行拟合。用Redlich-Kister方程拟合({V}^{E})和ΔnD。过量摩尔焓(({H}_{m}^{E}))采用Redlich-Kister相关和热力学活度系数模型,UNIQUAC, NRTL和Modified UNIFAC来解释分子间的相互作用。所有被研究的混合物都表现出吸热行为。这些结果有助于更深入地了解醇/乙二醇醚混合物的行为及其在燃料配方中的潜在应用。
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引用次数: 0
Thermophysical Properties of Acetylacetone + C6-C10 1-Alkanol: PC-SAFT Study 乙酰丙酮+ C6-C10 - 1-烷醇的热物理性质:PC-SAFT研究
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-08-06 DOI: 10.1007/s10765-025-03617-2
Mohammad Almasi

This investigation explores the volumetric and viscometric behavior of binary systems containing acetylacetone (ACAC) and a series of 1-alkanols, specifically from 1-hexanol to 1-decanol and at 293.15–323.15 K. The main purpose was to characterize the molecular interactions and non-ideal behavior within these systems. Our findings indicate that the excess molar volumes for all analyzed systems are positive across the entire composition range. Furthermore, these positive deviations in volume were observed to amplify with both increasing temperature and the extension of the carbon backbone. In contrast, the viscosity deviations were consistently negative for all mixtures, with the magnitude of these negative deviations becoming more pronounced as the carbon number of the alcohol component increased. To further interpret the volumetric behavior of the binary mixtures, the PC-SAFT equation was implemented to model the liquid densities. The calculated densities from PC-SAFT showed strong agreement with the measured values across all systems and temperatures. The highest observed deviation between experimental and predicted densities was 0.87%, which was found in the acetylacetone + 1-decanol mixture. This level of accuracy demonstrates the reliability of the PC-SAFT approach in capturing the complex interactions within these non-ideal binary systems.

本研究探讨了含有乙酰丙酮(ACAC)和一系列1-烷醇的二元体系的体积和粘度行为,特别是从1-己醇到1-癸醇,温度为293.15-323.15 K。主要目的是表征这些系统中的分子相互作用和非理想行为。我们的研究结果表明,所有分析系统的过量摩尔体积在整个组成范围内都是正的。此外,这些正的体积偏差随着温度的升高和碳主链的延长而扩大。相反,所有混合物的粘度偏差始终为负,随着醇组分碳数的增加,这些负偏差的幅度变得更加明显。为了进一步解释二元混合物的体积行为,采用PC-SAFT方程来模拟液体密度。PC-SAFT计算的密度与所有系统和温度下的实测值非常吻合。在乙酰丙酮+ 1-癸醇混合物中,实验密度与预测密度之间的最大偏差为0.87%。这种精度水平证明了PC-SAFT方法在捕获这些非理想二元系统中的复杂相互作用方面的可靠性。
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引用次数: 0
Thermal Diffusivity, Thermal Conductivity and Thermal Inertia of Individual Lunar Regolith Grains: Case Study of Sample 70161 from Apollo 17 月球风化层颗粒的热扩散率、热导率和热惯性:以阿波罗17号样品70161为例
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-07-28 DOI: 10.1007/s10765-025-03563-z
Feilin Cheng, Abdulkareem Alasli, Ryohei Fujita, Ai Ueno, Takuya Ishizaki, Naoya Sakatani, Rie Endo, Sota Arakawa, Tsuyoshi Nishi, Taizo Kobayashi, Akira Tsuchiyama, Hosei Nagano, Satoshi Tanaka

The regolith on the shallow lunar surface was formed through micrometeorite impacts over time. Investigating the thermophysical properties of the regolith provides valuable insights into the thermal history of the Moon as recorded by these surface materials and offers critical data for future lunar exploration. In several studies, the thermophysical properties of the regolith layer and rocks have been examined, but few studies have focused on individual regolith particles because of their limited size and irregular shapes, which are generally believed to have formed following intense activities, such as micrometeorite impacts. In this study, the local thermal diffusivity of individual particles from Apollo 17 sample 70161 was measured via the lock-in thermography (LIT) technique, and subsequently, the distribution of in-plane thermal diffusivity was provided. The particle was confirmed to be a typical breccia using X-ray tomography (XCT) assisted by X-ray diffraction (XRD). The local average thermal diffusivity values ranged from 2.9 m2·s−1 to 3.6 × 10−7 m2·s−1 and showed an anisotropic distribution. In addition, we calculated the representative thermal conductivity and thermal inertia of the particles via the specific heat and density, which are 0.738 ± 0.088 W.m−1·K−1 (300 K) and (1.231 ± 0.086) × 10J·m−2·s−1/2·K−1 (300 K), respectively. The specific heat was also obtained by differential scanning calorimetry (DSC) of fine samples from 70161. The density was calculated from the measured weight, and the volume was determined via XCT. On the one hand, our experimental results are in good agreement with previously reported measurements of Apollo lunar rocks (in terms of average values). On the other hand, our measurements also reveal an anisotropic distribution of thermal diffusivity within localized regions of the particle. This anisotropy is attributed to factors such as cracks and defects, which locally weaken heat conduction.

月球浅层表面的风化层是随着时间的推移通过微陨石撞击形成的。研究风化层的热物理性质,为了解这些表面物质记录的月球热历史提供了有价值的见解,并为未来的月球探测提供了关键数据。在一些研究中,已经检查了风化层和岩石的热物理性质,但很少有研究集中在单个风化层颗粒上,因为它们的大小有限,形状不规则,通常被认为是在激烈的活动之后形成的,例如微陨石撞击。本研究通过锁相热成像(LIT)技术测量了阿波罗17号样品70161中单个粒子的局部热扩散系数,并给出了其面内热扩散系数的分布。x射线衍射(XRD)辅助x射线层析成像(XCT)证实该颗粒为典型角砾岩。局部平均热扩散系数为2.9 ~ 3.6 × 10−7 m2·s−1,呈各向异性分布。此外,我们通过比热和密度计算了颗粒的代表性导热系数和热惯量,分别为0.738±0.088 w·m−1·K−1 (300 K)和(1.231±0.086)× 103 J·m−2·s−1/2·K−1 (300 K)。用差示扫描量热法(DSC)测定了70161精细样品的比热。密度由测得的重量计算,体积通过XCT测定。一方面,我们的实验结果与先前报道的阿波罗月球岩石测量结果(就平均值而言)非常吻合。另一方面,我们的测量还揭示了粒子局部区域内热扩散率的各向异性分布。这种各向异性归因于裂纹和缺陷等因素,它们在局部削弱了热传导。
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引用次数: 0
Using a Novel Solubility Parameter-Controlled Approach in Synthesizing Phase Change Materials Nanocapsules and Its Performance Evaluation in Heat Transfer Fluid Applications 一种新的溶解度参数控制方法合成相变材料纳米胶囊及其在传热流体中的应用性能评价
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-07-24 DOI: 10.1007/s10765-025-03615-4
Elnaz Talebi Ghelejlo, Azadeh Seifi, Golnoosh Abdeali, Ahmad Reza Bahramian

In this research, nanocapsules of polyethylene glycol (PEG) as the phase change material (PCM) were synthesized and used to prepare a heat transfer fluid. The phase change nanocapsules were prepared using a novel sequential sedimentation approach by controlling the core and shell solubility parameters through temperature changes in the solvent. These nanocapsules consist of a PEG core with a molecular weight of 2000, as the PCM, and a thermally conductive polystyrene/activated carbon (PS-AC) shell (PEG@PS/AC). Adding up to one weight percent of these nanocapsules in distilled water significantly improved the thermophysical properties of the heat transfer fluid. The specific heat capacity increased from 4300 J·kg−1·K−1 for pure water to 5800 J·kg−1·K−1 for the prepared heat transfer fluid. This represents a significant improvement of approximately 35 % compared to pure water. The thermal energy absorption also showed improvements of about 17 %. Furthermore, the thermal diffusivity of the heat transfer fluid was significantly reduced by 82 %, from 12 × 10–7 for water to 2.17 × 10–7 m2·s−1 due to the latent heat absorption of the PCM used in the nanocapsule. Based on the results, it is suggested that the developed PEG@PS/AC nanocapsules be used in heat transfer fluids to effectively manage thermal energy.

本研究合成了以聚乙二醇(PEG)为相变材料的纳米胶囊,并将其用于制备换热流体。采用一种新型的序贯沉淀法,通过改变溶剂的温度来控制核壳的溶解度参数,制备了相变纳米胶囊。这些纳米胶囊由分子量为2000的聚乙二醇核心(PCM)和导热聚苯乙烯/活性炭(PS-AC)外壳(PEG@PS/AC)组成。在蒸馏水中加入重量为1%的纳米胶囊,可以显著改善传热流体的热物理性质。制备的换热液比热容由纯水的4300 J·kg−1·K−1增加到5800 J·kg−1·K−1。与纯水相比,这代表了大约35%的显著改善。热能吸收率也提高了约17%。此外,由于纳米胶囊中使用的PCM的潜热吸收,传热流体的热扩散率显著降低了82%,从水的12 × 10-7降至2.17 × 10-7 m2·s−1。基于以上结果,建议将研制的PEG@PS/AC纳米胶囊用于传热流体中,以有效地管理热能。
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引用次数: 0
Modeling and Experimental Study of Density and Viscosity of Propanal + 1-Alkanol Mixtures 丙醛+ 1-烷醇混合物密度和粘度的建模与实验研究
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-07-24 DOI: 10.1007/s10765-025-03614-5
Mohammad Almasi, Ariel Hernández

This study presents new experimental measurements of density and viscosity for binary mixtures of propanal with 1-alkanols (from 1-propanol to 1-heptanol) at 0.1 MPa over the temperature range of 293.15 K–323.15 K. Theoretical excess molar volume values, calculated using the Peng–Robinson cubic equation of state with van der Waals mixing rules and the Redlich–Kister correlation, show qualitative agreement with the experimental data reported. The results indicate strong attractive interactions between propanal and the alcohols, leading to negative excess molar volumes and positive viscosity deviations.

本研究提出了在293.15 K - 323.15 K温度范围内,0.1 MPa下丙醛与1-烷醇(从1-丙醇到1-庚醇)二元混合物的密度和粘度的新实验测量方法。利用具有范德华混合规则的Peng-Robinson三次状态方程和Redlich-Kister相关计算的理论过量摩尔体积值与实验数据在定性上一致。结果表明丙醛和醇之间有很强的相互吸引作用,导致负的过量摩尔体积和正的粘度偏差。
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引用次数: 0
Characterization of the In-plane Thermal Conductivity of Sub-10 nm Ir Films on a Flexible Substrate 柔性衬底上亚10nm Ir薄膜的面内导热性能
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-07-21 DOI: 10.1007/s10765-025-03606-5
Qusai Alahmad, Huan Lin, Jing Liu, Mahya Rahbar, Todd A. Kingston, Xinwei Wang

The in-plane thermal conductivity (k) of ultrathin films is of great scientific and engineering importance as the ultrafine thickness will cause remarkable energy carrier scattering. However, the in-plane k is extremely difficult to measure as the in-plane heat conduction is highly overshadowed by the substrate. To date, very rare experimental data and understanding have been reported. Here we report an advanced differential transient electro-thermal (TET) technique to characterize the in-plane k of supported nm-thin Iridium films down to < 2 nm thickness. The ultrathin (500 nm) organic substrate and its low k makes it possible to distinguish the in-plane k of the film with high confidence. The radiation effect is rigorously treated and subtracted from the measured k. Also measurements under different temperature rise levels allow us to determine the k at the zero temperature rise limit. All these physics treatments lead to high accuracy determination of the in-plane k, and understanding of the strong structural effects. The k of ultrathin Ir films supported on polyethylene terephthalate is determined to be 11.7 W·m−1·K−1, 20.1 W·m−1·K−1, 23.5 W·m−1·K−1, and 34.3 W·m−1·K−1 for thicknesses of 1.83 nm, 3.11 nm, 5.86 nm, and 9.16 nm, respectively. This is more than one order of magnitude reduction from the bulk’s k of 147 W·m−1·K−1. The film’s electrical conductivity is found to have more than two orders of magnitude reduction from that of bulk Ir (1.96 × 107 Ω−1·m−1). The Lorenz number of the studied Ir films increases significantly with decreased film thickness, and is upto 14-fold higher (3.97 × 10–7 W·Ω·K−2) than that of bulk Ir (2.54 × 10–8 W·Ω·K−2). It underscores the significant and deviated influence of structure and film dimension on heat and electrical conductions and provides invaluable knowledge for future applications in nanoelectronics.

超薄膜的面内热导率(k)具有重要的科学和工程意义,因为超细厚度会引起显著的载流子散射。然而,由于面内热传导被衬底高度遮蔽,因此面内k极难测量。迄今为止,只有很少的实验数据和认识。在这里,我们报告了一种先进的微分瞬态电热(TET)技术来表征支持的纳米薄铱薄膜的面内k,厚度可达2nm。超薄(500nm)的有机衬底及其低k值使得可以以高置信度区分薄膜的面内k值。对辐射效应进行了严格的处理,并从测量的k中减去了辐射效应。此外,在不同温升水平下的测量使我们能够确定零温升极限下的k。所有这些物理处理导致了面内k的高精度测定,以及对强结构效应的理解。在厚度为1.83 nm、3.11 nm、5.86 nm和9.16 nm时,聚对苯二甲酸乙二醇酯支撑的超薄Ir薄膜的k值分别为11.7 W·m−1·k−1、20.1 W·m−1·k−1、23.5 W·m−1·k−1和34.3 W·m−1·k−1。这比体积的k (147 W·m−1·k−1)降低了一个数量级以上。发现薄膜的电导率比本体Ir (1.96 × 107 Ω−1·m−1)降低了两个数量级以上。随着薄膜厚度的减小,所研究的Ir薄膜的洛伦兹数显著增加,为3.97 × 10-7 W·Ω·K−2,是本体Ir (2.54 × 10-8 W·Ω·K−2)的14倍。它强调了结构和薄膜尺寸对热传导和导电性的重要和偏离的影响,并为纳米电子学的未来应用提供了宝贵的知识。
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引用次数: 0
Correction to: Measurements and Derivation of the Spray-Simulation Required Physical Properties of Polyoxymethylene Dimethyl Ethers (PODEn) 修正:聚氧亚甲基二甲基醚(PODEn)喷雾模拟所需物理性质的测量和推导
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-07-21 DOI: 10.1007/s10765-025-03611-8
Haoran Li, Ming Jia
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引用次数: 0
Prediction of Fick Diffusion Coefficients in Binary Electrolyte Mixtures 二元电解质混合物中菲克扩散系数的预测
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-07-21 DOI: 10.1007/s10765-025-03610-9
Chathura J. Kankanamge, Andrea I. Diaz Zosel, Tobias Klein, Andreas P. Fröba

The present work reviews different approaches from the literature and suggests an empirical correlation scheme for calculating Fick diffusion coefficients in binary electrolyte mixtures. The mixtures consist of either an electrolyte component dissolved in a molecular solvent or of two electrolyte components sharing a common ion. For both types of mixtures, the diffusive mass transport is characterized by a single Fick diffusion coefficient D11. Prediction models for electrolytes and non-electrolytes mixtures are evaluated, considering experimental D11 data in the literature from dynamic light scattering experiments for binary mixtures, which have a solute amount fraction of 0.05 and include a systematic variation of the solute and solvent components. It could be shown that including information about the fluid structure obtained from molecular dynamics (MD) simulations, such as the formation of solvation shells, the predictive performance of the models can be greatly improved. In general, most models are able to predict D11 in mixtures where the ions are well dissociated by the solvent molecules, but can fail for mixtures where the ionic species tend to aggregate. For binary electrolyte mixtures based on a molecular solvent, an empirical correlation is developed, which can predict D11 for all mixtures with an average absolute relative deviation (AARD) of 21% from the experimental values. For binary mixtures consisting of two electrolyte components sharing a common ion, it could be shown that D11 can be predicted by using only the self-diffusivities of the three ions with an AARD of 15% from experimental data.

本文回顾了文献中不同的方法,并提出了一种计算二元电解质混合物中菲克扩散系数的经验相关方案。所述混合物由溶解在分子溶剂中的电解质组分或由共享一个公共离子的两种电解质组分组成。对于这两种类型的混合物,弥漫性质量输运的特征是单一的菲克扩散系数D11。本文对电解质和非电解质混合物的预测模型进行了评估,考虑了文献中来自二元混合物动态光散射实验的实验D11数据,二元混合物的溶质量分数为0.05,并且包含溶质和溶剂组分的系统变化。结果表明,通过分子动力学(MD)模拟获得的流体结构信息,如溶剂化壳的形成,可以大大提高模型的预测性能。一般来说,大多数模型都能在离子被溶剂分子很好地解离的混合物中预测D11,但对于离子种类倾向于聚集的混合物可能会失败。对于基于分子溶剂的二元电解质混合物,建立了经验相关性,可以预测所有混合物的D11,平均绝对相对偏差(AARD)与实验值的平均绝对相对偏差为21%。对于由两种电解质组分组成的二元混合物,由实验数据可知,仅使用AARD为15%的三种离子的自扩散系数就可以预测D11。
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引用次数: 0
Correction: Updated Prediction Model for Thermal Conductivity of Soil Considering Liquid Phase Division 修正:更新了考虑液相划分的土壤热导率预测模型
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-07-21 DOI: 10.1007/s10765-025-03607-4
Shaohu Zhan, Haohua Wang, Zi Ying, Yurong Lv, Yaxiong Liao, Yonggui Chen, Yongfeng Deng, Weimin Ye
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引用次数: 0
Modeling Surface Tension of (Monoethanolamine+Water) Mixture: The Role of Equation of State, Association Scheme and Cross Association Energy (单乙醇胺+水)混合物表面张力的模拟:状态方程、缔合方案和交联能的作用
IF 2.9 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-07-18 DOI: 10.1007/s10765-025-03613-6
Mohammad Niksirat, Fatemeh Aeenjan, Mohammad Mahdavi Nik, Shahin Khosharay

The gradient theory of the interface is combined with the cubic plus association and perturbed chain statistical association fluid theory equations of state to estimate the surface tension of (monoethanolamine + water) system for the first time. For each equation of state, three cases of association scheme and two forms of influence parameters have been used. Two forms of influence parameters are also applied to the gradient theory. The second form contains two exponents that lead to the accuracy of surface tension estimations, especially at low mole fractions of monoethanolamine. The highest and lowest AADs% of surface tension are 5.24 and 1.11, respectively. The interfacial density profiles show the enrichment of the surface layer with monoethanolamine. However, the enrichment of the surface layer does not exist at high concentrations of monoethanolamine in the mixture. The overall AADs% of the present model confirm its reliability for description of (monoethanolamine + water) interface.

首次将界面梯度理论与立方+缔合和微扰链统计缔合流体理论状态方程相结合,估计了单乙醇胺+水体系的表面张力。对于每个状态方程,使用了三种关联方案和两种形式的影响参数。两种形式的影响参数也适用于梯度理论。第二种形式包含两个指数,导致表面张力估计的准确性,特别是在低摩尔分数的单乙醇胺。表面张力的AADs%最高为5.24,最低为1.11。界面密度分布显示了单乙醇胺在表层的富集。然而,在混合物中高浓度的单乙醇胺不存在表面层的富集。该模型的总体AADs%证实了该模型对单乙醇胺+水界面描述的可靠性。
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引用次数: 0
期刊
International Journal of Thermophysics
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