International Journal of Thermophysics最新文献

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A Comparative Evaluation of Friction Theory, Free-Volume Theory, Entropy Scaling, and Helmholtz Energy Scaling Viscosity Models Coupled with the PρT-SAFT Equation of State for Pure and Binary Mixtures of Ethylene Glycols and Alkanolamines 摩擦理论、自由体积理论、熵标度和Helmholtz能量标度黏度模型与纯乙二醇和烷醇胺二元混合物的PρT-SAFT状态方程的比较评价
IF 2.5 4区 工程技术
International Journal of Thermophysics Pub Date : 2025-05-21 DOI: 10.1007/s10765-025-03561-1
Arash Pakravesh, Amir H. Mohammadi, Dominique Richon
{"title":"A Comparative Evaluation of Friction Theory, Free-Volume Theory, Entropy Scaling, and Helmholtz Energy Scaling Viscosity Models Coupled with the PρT-SAFT Equation of State for Pure and Binary Mixtures of Ethylene Glycols and Alkanolamines","authors":"Arash Pakravesh,&nbsp;Amir H. Mohammadi,&nbsp;Dominique Richon","doi":"10.1007/s10765-025-03561-1","DOIUrl":"10.1007/s10765-025-03561-1","url":null,"abstract":"<div><p>Ethylene glycols and alkanolamines play a crucial role in various industrial processes, particularly in natural gas processing. Accurate viscosity modeling for these substances is essential for designing and optimizing industrial operations. This study evaluates the performance of five semi-theoretical viscosity models, namely Friction Theory (FT), Free-Volume Theory (FVT), Entropy Scaling (ES1 and ES2), and Helmholtz Energy Scaling (HES), coupled with the PρT-SAFT equation of state (EoS). The study focuses on modeling the viscosity of pure monoethanolamine (MEA), diethanolamine (DEA), methyldiethanolamine (MDEA), monoethylene glycol (MEG), diethylene glycol (DEG), triethylene glycol (TEG), and their binary mixtures. Model parameters were determined using Random Search and Conjugate Gradient optimization methods. The HES model demonstrates the highest accuracy for pure ethylene glycols and alkanolamines. No binary interaction parameters were included in the mixture calculations. Based on available data, five binary mixtures of ethylene glycols and alkanolamines were studied. The HES model consistently provides the most accurate predictions across a wide range of pressures and temperatures. The overall average absolute deviations (%AAD) for the FT, FVT, ES1, ES2, and HES models coupled with the PρT-SAFT EoS for all pure compounds and mixtures are respectively: 119, 28, 13, 14, and 11. These results confirm that the HES and ES models offer the most reliable viscosity predictions for pure and mixed ethylene glycol and alkanolamine systems.</p></div>","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"46 7","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10765-025-03561-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144100272","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular Dynamics Study of the Correlation Between Local Diffusivity of Water Molecules and Ice Nucleation in the Vicinity of a Nanostructured Surface 纳米结构表面附近水分子局部扩散率与冰成核关系的分子动力学研究
IF 2.5 4区 工程技术
International Journal of Thermophysics Pub Date : 2025-05-13 DOI: 10.1007/s10765-025-03555-z
Shiryu Masuda, Ryosuke Matsumoto, Masahiko Shibahara
{"title":"Molecular Dynamics Study of the Correlation Between Local Diffusivity of Water Molecules and Ice Nucleation in the Vicinity of a Nanostructured Surface","authors":"Shiryu Masuda,&nbsp;Ryosuke Matsumoto,&nbsp;Masahiko Shibahara","doi":"10.1007/s10765-025-03555-z","DOIUrl":"10.1007/s10765-025-03555-z","url":null,"abstract":"<div><p>The influence of solid surface properties on ice nucleation are well-known and the influence of the dynamical heterogeneity (DH) of water molecules on ice nucleation has also attracted attention recently. Dynamical heterogeneity refers to water molecules in supercooled water that have regions of high mobility as well as those of low mobility. In the present study, we investigated the effect of the dynamic properties of water molecules in the vicinity of various solid surfaces on heterogeneous ice nucleation using molecular dynamics simulations. Specifically, we simulated heterogeneous ice nucleation on a perfect crystalline surface of platinum and surface with a slit structure at a nanometer scale. We calculated the local diffusivity (LD) as an indicator of DH and found that the correlation between the distribution of LD and the location of critical ice nucleation showed that ice nucleation tends to occur in regions with relatively low LD. In addition to this, by employing nanoslit structures of various widths, we found that the surface width of the slit structure or surrounding substrate where ice nucleation occurs is important for critical nucleation.</p></div>","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"46 7","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10765-025-03555-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938565","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Thermal Properties of Novel Hybrid Phase Change Materials Based on LiNO3–NaNO3–NaCl/NiCrO3–Sand for Heat Storage 基于LiNO3-NaNO3-NaCl / NiCrO3-Sand的新型储热杂化相变材料的热性能
IF 2.5 4区 工程技术
International Journal of Thermophysics Pub Date : 2025-05-13 DOI: 10.1007/s10765-025-03566-w
Muhammad Shehram, Muhammad Najwan Hamidi, Aeizaal Azman Abdul Wahab, Mohd Khairunaz Mat Desa
{"title":"Thermal Properties of Novel Hybrid Phase Change Materials Based on LiNO3–NaNO3–NaCl/NiCrO3–Sand for Heat Storage","authors":"Muhammad Shehram,&nbsp;Muhammad Najwan Hamidi,&nbsp;Aeizaal Azman Abdul Wahab,&nbsp;Mohd Khairunaz Mat Desa","doi":"10.1007/s10765-025-03566-w","DOIUrl":"10.1007/s10765-025-03566-w","url":null,"abstract":"<div><p>Phase change materials (PCMs) are effective for thermal energy storage but often suffer from low thermal conductivity and limited stability. To overcome these challenges and enhance PCM performance, conductive materials can be added. This study presents a novel composite phase change material (CPCM) by combining LiNO<sub>3</sub>–NaNO<sub>3</sub>–NaCl with sand and NiCrO<sub>3</sub> in an 8:2 wt % ratio, significantly improving thermal conductivity and stability. Thermal and chemical analyses reveal that the addition of sand–NiCrO<sub>3</sub> increases the CPCM’s thermal conductivity from 0.50 W/m·K to 0.92 W/m·K, enhancing charging and discharging efficiency. Structural analysis shows well-organized sand particles spaced 44.38 µm apart, with bright spots indicating NiCrO<sub>3</sub>. The CPCM undergoes a solid–solid phase transition at 50 °C, a phase change at 130 °C, and solidification at 125 °C. It retains good thermal stability, with degradation starting after 300 cycles, showing only 27 % mass loss at 650 °C and a 2 % reduction in storage capacity. The CPCM’s latent and specific heat capacities are 250 J·g<sup>−1</sup> and 565 J·kg<sup>−1</sup>·°C, respectively, enabling effective heat storage with minimal temperature variation and reduced heat loss. Its exergy efficiency of 0.90 % during heat storage in a tank highlights its strong thermal energy storage capabilities, making it a promising material for advanced applications.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"46 7","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Environmental and Exergetic Impacts of PCM-Filled Red Bricks in Conical Solar Water Distillers 锥形太阳能蒸馏器中pcm填充红砖对环境和能源的影响
IF 2.5 4区 工程技术
International Journal of Thermophysics Pub Date : 2025-05-10 DOI: 10.1007/s10765-025-03562-0
Abd Elnaby Kabeel, Mohammed El Hadi Attia, Ali Benhmidene, M. A. Elazab, Mahmoud Bady
{"title":"Environmental and Exergetic Impacts of PCM-Filled Red Bricks in Conical Solar Water Distillers","authors":"Abd Elnaby Kabeel,&nbsp;Mohammed El Hadi Attia,&nbsp;Ali Benhmidene,&nbsp;M. A. Elazab,&nbsp;Mahmoud Bady","doi":"10.1007/s10765-025-03562-0","DOIUrl":"10.1007/s10765-025-03562-0","url":null,"abstract":"<div><p>This study investigates strategies to improve the efficiency of conical solar distillers for continuous water production during both day and night. Enhancements involve the integration of cylindrical hollow red bricks and natural thermal storage materials, along with the inclusion of phase change materials (PCM) within the hollow fins. A cylindrical hollow red brick, with and without paraffin wax-based PCM, is placed at the base of the distiller basin, and three configurations are analyzed. The first is a standard setup, the second incorporates cylindrical hollow red bricks without PCM, and the third employs PCM-filled cylindrical hollow red bricks. Experiments were conducted over a 24-h period under similar environmental conditions in Algeria, with a 3 cm spacing between the cylindrical hollows. Results demonstrated that the configuration utilizing PCM-filled cylindrical hollow red bricks achieved the highest productivity. Specifically, the daily water output of conical solar distillers using red bricks with and without PCM was 6.15 and 5.55 L⋅m<sup>−2</sup>, respectively, compared to 3.95 L⋅m<sup>−2</sup> for the conventional setup. This corresponds to productivity improvements of 55.70 % and 40.50 %, respectively, over the traditional design. Notably, night-time water production using PCM-filled cylindrical hollow red bricks was enhanced by 200 % compared to systems without PCM. Environmental analysis revealed that the PCM-enhanced system mitigates carbon emissions equivalent to $390.94 annually, 1.55 times the mitigation achieved by the conventional setup. These findings highlight that integrating cylindrical hollow red bricks with PCM significantly enhances the performance of conical solar distillers, offering a promising solution for efficient water distillation.</p></div>","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"46 7","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143932302","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The First Step into Material Table Dataset for Surface Tension of Nanofluids: Insights from the Case Study of Ethylene Glycol-Based Graphene Nanofluids 进入纳米流体表面张力材料表数据集的第一步:来自乙二醇基石墨烯纳米流体案例研究的见解
IF 2.5 4区 工程技术
International Journal of Thermophysics Pub Date : 2025-05-10 DOI: 10.1007/s10765-025-03553-1
Julian Traciak, Krzysztof Koziol, Magdalena Małecka, Anna Blacha, Sławomir Boncel, Gaweł Żyła
{"title":"The First Step into Material Table Dataset for Surface Tension of Nanofluids: Insights from the Case Study of Ethylene Glycol-Based Graphene Nanofluids","authors":"Julian Traciak,&nbsp;Krzysztof Koziol,&nbsp;Magdalena Małecka,&nbsp;Anna Blacha,&nbsp;Sławomir Boncel,&nbsp;Gaweł Żyła","doi":"10.1007/s10765-025-03553-1","DOIUrl":"10.1007/s10765-025-03553-1","url":null,"abstract":"<div><p>This study investigates the density and surface tension properties of graphene flake-ethylene glycol (GF-EG) nanofluids. The experimental results demonstrate that the density of GF-EG nanofluids increases with nanoparticle mass fractions while exhibiting a linear decrease with temperature. Surface tension measurements reveal a consistent reduction compared to pure ethylene glycol, aligning with a previously established model that attributes this behavior to nanoparticle saturation at the fluid surface. Notably, the averaged surface tension values for GF-EG nanofluids at 298.15 K were determined to be 47.906 mN <span>(cdot {rm m}^{-1})</span>. A key contribution of this work is the introduction of the concept of a material data table for nanofluids, which aims to consolidate fragmented experimental data into a standardized framework. Such a dataset would enable more accurate prediction of surface tension behavior in different nanofluid systems and facilitate advances in artificial intelligence-based modeling that can identify correlations between nanoparticle characteristics and surface tension, enabling rapid optimization of nanofluids for specific applications. This study not only provides new insights into GF-EG nanofluids in terms of surface tension, but also highlights the transformative potential of artificial intelligence in accelerating the discovery and implementation of next-generation heat transfer fluids.</p></div>","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"46 7","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143932303","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
An Accurate Thermodynamic Model to Characterise Dissociating N2O4 at Vapour–Liquid Equilibrium States 表征汽液平衡态解离N2O4的精确热力学模型
IF 2.5 4区 工程技术
International Journal of Thermophysics Pub Date : 2025-05-10 DOI: 10.1007/s10765-025-03565-x
Konstantin Samukov, David Vega-Maza, Eric W. Lemmon, Vladimir Diky, Silvia Lasala
{"title":"An Accurate Thermodynamic Model to Characterise Dissociating N2O4 at Vapour–Liquid Equilibrium States","authors":"Konstantin Samukov,&nbsp;David Vega-Maza,&nbsp;Eric W. Lemmon,&nbsp;Vladimir Diky,&nbsp;Silvia Lasala","doi":"10.1007/s10765-025-03565-x","DOIUrl":"10.1007/s10765-025-03565-x","url":null,"abstract":"<div><p>A new thermodynamic model is presented, capable of accurately representing the vapour–liquid equilibrium pressures and densities, and liquid phase densities and enthalpies of dissociating dinitrogen tetroxide (N<sub>2</sub>O<sub>4</sub> ⇄ 2NO<sub>2</sub>). The model is based on the Peng-Robinson equation of state coupled with advanced mixing rules. The -required but non-measurable- critical coordinates of the pure components forming the reactive mixtures are optimized, within a variability range defined in a previous study, to fit experimental vapour–liquid equilibrium data. The optimized parameters are then validated by comparing calculated thermodynamic properties with available experimental data in the subcritical region. The negligible impact of the higher temperature reaction 2NO<sub>2</sub> ⇄ 2NO + O<sub>2</sub>, within the vapour–liquid equilibrium region where the optimisation is performed, is also proven. The resulting model is finally compared with the currently most accurate available equation of state, showing comparable results when considered both the scatter in available experimental data and the relative simplicity of the proposed equation of state. In particular, the proposed model demonstrates the satisfactory capability of a cubic equation of state to accurately reproduce both saturation pressures and saturation densities without requiring volume translation.</p></div>","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"46 7","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10765-025-03565-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143932301","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Durability Study of Fuel Cell Air Compressors Based on Experimental Measurement Data and Lifespan Prediction Models 基于实验测量数据和寿命预测模型的燃料电池空压机耐久性研究
IF 2.5 4区 工程技术
International Journal of Thermophysics Pub Date : 2025-05-06 DOI: 10.1007/s10765-025-03552-2
Chaozheng Chang, Jianqin Fu, Peng Zhou
{"title":"Durability Study of Fuel Cell Air Compressors Based on Experimental Measurement Data and Lifespan Prediction Models","authors":"Chaozheng Chang,&nbsp;Jianqin Fu,&nbsp;Peng Zhou","doi":"10.1007/s10765-025-03552-2","DOIUrl":"10.1007/s10765-025-03552-2","url":null,"abstract":"<div><p>As a key component of the fuel cell system, the air compressor plays a vital role in ensuring the stability and reliability of fuel cell systems. To conduct a durability study, a 5000-h durability test of the fuel cell air compressor (FCAC) was performed according to the designed test profile, which reflects the real-world operating conditions of fuel cell vehicles. Based on the collected durability test data, the performance degradation characteristics of the compressor over time were analyzed, and a remaining useful life (RUL) prediction model was developed. The durability test results show that as the rotational speed increases, the degradation of both the exhaust flow rate and pressure ratio becomes more pronounced. The operational range of these two parameters decreased by 6.2 % and 11.1 %, respectively. To mitigate stochastic noise interference in health indicators (HI), a novel feature optimization method called Moving Center SVR (MC-SVR) was proposed. This method effectively reduces the nuisance noise while preserving the inherent trend of the original HI, thereby enhancing its robustness. An RUL prediction model for the FCAC was established by integrating the dynamic exponential regression (DER) model with the MC-SVR method. Compared with other methods, the RUL prediction model trained with the optimized HI using the MC-SVR method achieved the best prediction performance across four evaluation metrics, namely MAE, MAPE, RMSE, and CRA. All of these provide valuable insights and references for the durability and thermophysics studies of FCACs.</p></div>","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"46 6","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In Memoriam Alexander Voronel (1931–2024) 纪念亚历山大·沃罗内尔(1931-2024)
IF 2.5 4区 工程技术
International Journal of Thermophysics Pub Date : 2025-04-30 DOI: 10.1007/s10765-025-03569-7
Mikhail A. Anisimov, Viktor Kontorovich, Valery L. Pokrovsky, Victor Steinberg
{"title":"In Memoriam Alexander Voronel (1931–2024)","authors":"Mikhail A. Anisimov,&nbsp;Viktor Kontorovich,&nbsp;Valery L. Pokrovsky,&nbsp;Victor Steinberg","doi":"10.1007/s10765-025-03569-7","DOIUrl":"10.1007/s10765-025-03569-7","url":null,"abstract":"","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"46 6","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143888607","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Intermolecular Interactions in Ethyl Methanoate and C4-C7 1-Alkanol Mixtures: Experimental and Modeling 甲醇酸乙酯和C4-C7 - 1-烷醇混合物的分子间相互作用:实验和模拟
IF 2.5 4区 工程技术
International Journal of Thermophysics Pub Date : 2025-04-30 DOI: 10.1007/s10765-025-03567-9
Mohammad Almasi, Ariel Hernández
{"title":"Intermolecular Interactions in Ethyl Methanoate and C4-C7 1-Alkanol Mixtures: Experimental and Modeling","authors":"Mohammad Almasi,&nbsp;Ariel Hernández","doi":"10.1007/s10765-025-03567-9","DOIUrl":"10.1007/s10765-025-03567-9","url":null,"abstract":"<div><p>This study reports experimental measurements of the density and viscosity of mixtures containing ethyl methanoate and 1-alkanols (from 1-butanol to 1-heptanol) at 0.1 MPa and temperatures ranging from 293.15 K to 323.15 K. The derived properties (excess molar volume and viscosity deviation) were well correlated using the Redlich-Kister model. Additionally, the PC-SAFT equation of state provided an accurate representation of the experimental density data, and the highest quantitative agreement for the excess molar volume was obtained with fitted approach of PC-SAFT. In this work, it was found that the attractive intermolecular forces between different molecules are weaker than those between molecules of the same type.</p></div>","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"46 6","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143888608","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hydrogen Bonding and Thermodynamic Deviations in Eucalyptol + 2-Alkanol: A DFT-Based Analysis 桉树醇+ 2-烷醇的氢键和热力学偏差:基于dft的分析
IF 2.5 4区 工程技术
International Journal of Thermophysics Pub Date : 2025-04-29 DOI: 10.1007/s10765-025-03568-8
Fatemeh Alboghobeish, Ayeh Rayatzadeh, Mohammad Almasi, Neda Hasanzadeh
{"title":"Hydrogen Bonding and Thermodynamic Deviations in Eucalyptol + 2-Alkanol: A DFT-Based Analysis","authors":"Fatemeh Alboghobeish,&nbsp;Ayeh Rayatzadeh,&nbsp;Mohammad Almasi,&nbsp;Neda Hasanzadeh","doi":"10.1007/s10765-025-03568-8","DOIUrl":"10.1007/s10765-025-03568-8","url":null,"abstract":"<div><p>In this study, we employed density functional theory (DFT) to investigate intermolecular interactions in binary systems of eucalyptol with 2-alkanol (from 2-propanol to 2-hexanol) and compared these findings with the experimental data of density and viscosity. The DFT calculations revealed key trends in the molecular interactions, such as the hydrogen bonding strength, across the studied mixtures. Although the DFT computations were calculated in the gas phase, the agreement between the predicted intermolecular interactions and the experimental measurements is remarkable. These computational results were validated by the experimental data, which confirmed the presence of strong molecular interactions. This reasonable alignment between theory and experiment indicates the power of integrating computational and experimental approaches to study the molecular behavior of mixtures.</p></div>","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"46 6","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143883653","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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