Journal of Chemical & Engineering Data最新文献_第2页

Densities, Viscosities, and Self-Diffusion Coefficients of Aqueous Mixtures of NaBH4, NaB(OH)4, and NaOH Using the BH4– Delft Force Field (DFF/BH4–) 利用BH4 - Delft力场（DFF/BH4 -）研究NaBH4、NaB(OH)4和NaOH水溶液混合物的密度、粘度和自扩散系数

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-18 DOI: 10.1021/acs.jced.4c0062910.1021/acs.jced.4c00629

Julien R. T. Postma, Parsa Habibi, Poulumi Dey, Thijs J. H. Vlugt, Othonas A. Moultos and Johan T. Padding*,

{"title":"Densities, Viscosities, and Self-Diffusion Coefficients of Aqueous Mixtures of NaBH4, NaB(OH)4, and NaOH Using the BH4– Delft Force Field (DFF/BH4–)","authors":"Julien R. T. Postma, Parsa Habibi, Poulumi Dey, Thijs J. H. Vlugt, Othonas A. Moultos and Johan T. Padding*, ","doi":"10.1021/acs.jced.4c0062910.1021/acs.jced.4c00629","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00629https://doi.org/10.1021/acs.jced.4c00629","url":null,"abstract":"One of the most promising energy carriers for transport applications are hydrogen-based energy carriers. NaBH4 is a hydrogen energy carrier and produces hydrogen bubbles when it is dissolved in water. The formation of hydrogen bubbles hinders experimental measurements of the thermodynamic and transport properties of aqueous NaBH4 solutions at elevated temperatures. Accurate knowledge of these properties is essential for the NaBH4 hydrolysis reactor modeling and design. Molecular dynamics (MD) simulations provide the option to study the thermodynamic and transport properties of NaBH4 aqueous solutions without hindering hydrogen bubble formation. In this work, a new force field is developed for BH4–, namely, the Delft force field of BH4– (DFF/BH4–), which, combined with additional force fields, can accurately describe experimental densities and viscosities of 0 to 5 m (mol salt/kg water) NaBH4, 0 to 3 m NaB(OH)4, and 1 m NaOH aqueous solutions at 295 K within 1.8% and 10.8% maximum deviation, respectively. Empirical fitting correlations are created for densities, viscosities, and self-diffusivities obtained from the MD simulations of 0 to 5 m NaBH4, 0 to 5 m NaB(OH)4, and 0 to 1 m NaOH aqueous solutions at 295–363 K for NaBH4 hydrolysis reactor modeling and design purposes.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 5","pages":"1830–1842 1830–1842"},"PeriodicalIF":2.0,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00629","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Thermophysical Properties of Surface Seawater for Sustainability in Estuarine Systems 河口系统可持续性地表水的热物理性质

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-17 DOI: 10.1021/acs.jced.4c0072210.1021/acs.jced.4c00722

Nishaben Desai Dholakiya, Ranjan Dey* and Anirban Roy,

引用次数: 0

Solvability Measurement, Solvent Impact, Thermodynamic Modeling, and Special Solvation of Benzohydrazide in Aqueous Cosolvent Combinations of Some Alcohols 溶解度测量，溶剂影响，热力学模型，以及苯并肼在一些醇的水溶液共溶剂组合中的特殊溶剂化

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-16 DOI: 10.1021/acs.jced.5c0002710.1021/acs.jced.5c00027

Adel Noubigh*, Hammadi Khmissi and Manef Abderrabba,

{"title":"Solvability Measurement, Solvent Impact, Thermodynamic Modeling, and Special Solvation of Benzohydrazide in Aqueous Cosolvent Combinations of Some Alcohols","authors":"Adel Noubigh*, Hammadi Khmissi and Manef Abderrabba, ","doi":"10.1021/acs.jced.5c0002710.1021/acs.jced.5c00027","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00027https://doi.org/10.1021/acs.jced.5c00027","url":null,"abstract":"This work employed a gravimetric approach to determine the solid–liquid phase equilibrium of benzohydrazide (BH) in binary solvent systems (methanol + water, ethanol + water, propan-1-ol + water, and propan-2-ol + water) under 101.2 kPa between 283.15 and 323.15 K. The findings displayed that BH becomes more soluble at higher temperature and less soluble with increased mole fraction of water in the binary solvent mixtures. Concurrently, the impact of solvent on the mole fraction solubility of BH in solution was examined by utilizing the KAT model. The findings show that the capability of the solvent to form hydrogen bonds (α) and the cavity term, which reflects the molecular contact energy between solvent molecules, have the greatest influence on the solvent effect for BH. The experimental data were correlated utilizing the Jouyban–Acree, Jouyban–Acree-van’t Hoff, Apelblat–Jouyban–Acree, and Ma models. The low values for the average relative deviation (RAD %) (≤1.03, ≤1.99, ≤1.86, and ≤1.98, respectively) show that the experimental solubility data for BH in the four binary solvent mixes strongly align with the correlated data using the selected four models. Inverse Kirkwood–Buff integrals were utilized to compute the specific solvation parameters.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 5","pages":"2103–2115 2103–2115"},"PeriodicalIF":2.0,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917057","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Physicochemical Properties and Related Property Prediction of New Amide-Based Deep Eutectic Solvents in the Water/Acetonitrile System 水/乙腈体系中新型酰胺基深共晶溶剂的理化性质及相关性质预测

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-16 DOI: 10.1021/acs.jced.4c0074610.1021/acs.jced.4c00746

Junyi Chu, Yixuan Wang, Mei Hong, Junshuang Wu and Jing Tong*,

{"title":"Physicochemical Properties and Related Property Prediction of New Amide-Based Deep Eutectic Solvents in the Water/Acetonitrile System","authors":"Junyi Chu, Yixuan Wang, Mei Hong, Junshuang Wu and Jing Tong*, ","doi":"10.1021/acs.jced.4c0074610.1021/acs.jced.4c00746","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00746https://doi.org/10.1021/acs.jced.4c00746","url":null,"abstract":"Three kinds of amide-based deep eutectic solvents (DESs) were prepared with formamide, acetamide, and propionamide as hydrogen bond donors and caprolactam as the hydrogen bond acceptor. The density, viscosity, and surface tension of the mixtures of DESs and water/acetonitrile were measured at whole molar concentrations within the temperatures from 288.15 to 318.15 K. Subsequently, the corresponding volume properties, viscous flow properties, and surface properties were calculated. The excess viscous flow activation Gibbs free energy and the excess surface Gibbs free energy are combined with the Redlich–Kister empirical equation for viscosity and surface tension prediction. The linear fitting of the predicted values and experimental values shows that the fitting slope is close to 1 and the r2 is close to 0.999, fully indicating that the two prediction models have extremely excellent prediction effects on viscosity values and surface tension values.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 5","pages":"1930–1945 1930–1945"},"PeriodicalIF":2.0,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Solubility Measurement and Data Correlation of Topramezone in 16 Pure Solvents at Temperatures from 283.15 to 323.15 K 温度为283.15 ~ 323.15 K时，topamezone在16种纯溶剂中的溶解度测定及数据相关性

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-15 DOI: 10.1021/acs.jced.5c0004210.1021/acs.jced.5c00042

Cunzhi Zhao, and , Chuang Xie*,

{"title":"Solubility Measurement and Data Correlation of Topramezone in 16 Pure Solvents at Temperatures from 283.15 to 323.15 K","authors":"Cunzhi Zhao,  and , Chuang Xie*, ","doi":"10.1021/acs.jced.5c0004210.1021/acs.jced.5c00042","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00042https://doi.org/10.1021/acs.jced.5c00042","url":null,"abstract":"The solubility of herbicide topramezone (TOP) in 16 pure solvents (methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, methyl acetate, ethyl acetate, n-propyl acetate, isopropyl acetate, n-butyl acetate, acetone, acetonitrile, acetonitrile, tetrahydrofuran, and toluene) was measured by the gravimetric method over temperatures ranging from 283.15 to 323.15 K at 0.1 MPa. With an increase in temperature, the solubility of TOP also increased in all solvents. Isopropanol exhibited the lowest solubility at 283.15 K, whereas tetrahydrofuran showed the highest solubility at 323.15 K. The solvent effects, including polarity, hydrogen bond donor propensity, hydrogen bond acceptor propensity, and cohesive energy density, were used to analyze the solubility of TOP in various solvents. For the effect of solvent type on solubility, hydrogen bond donation is dominant in alcoholic solvents, whereas hydrogen bond acceptors are dominant in nonalcoholic solvents. The experimental solubility data were correlated with four models, namely, the modified Apelblat equation, λh equation, van’t Hoff equation, and NRTL equation, with a relative deviation of less than 5%. Furthermore, mixing thermodynamic properties of TOP in selected solvents were calculated by the NRTL model, which showed that the mixing process was spontaneous and entropy driven.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 5","pages":"2129–2138 2129–2138"},"PeriodicalIF":2.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Densities and Viscosities of Carbon Dioxide and Hydrogen Binary Systems: Experimental and Modeling 二氧化碳和氢二元系统的密度和粘度：实验和模拟

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-14 DOI: 10.1021/acs.jced.4c0066610.1021/acs.jced.4c00666

Friday Junior Owuna, Antonin Chapoy*, Pezhman Ahmadi and Rod Burgass,

{"title":"Densities and Viscosities of Carbon Dioxide and Hydrogen Binary Systems: Experimental and Modeling","authors":"Friday Junior Owuna, Antonin Chapoy*, Pezhman Ahmadi and Rod Burgass, ","doi":"10.1021/acs.jced.4c0066610.1021/acs.jced.4c00666","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00666https://doi.org/10.1021/acs.jced.4c00666","url":null,"abstract":"Density and viscosity data for CO2 + H2 systems are needed for optimum safe and efficient design of carbon capture and storage (CCS) processes, transport, and underground storage of hydrogen gas. A densimeter was used to measure the densities of the CO2 + H2 systems from 278 to 348 K and up to 55 MPa. The measured densities were compared against the predictions of the Multi-Fluid Helmholtz Energy Approximation (MFHEA) and the Peng-Robinson (PR) equations of states. Overall, MFHEA and PR are applicable for predicting the densities of the CO2 + H2 systems within the experimental uncertainty. Also, a capillary tube viscometer was used to measure the viscosities of CO2 + H2 binary systems from 273.62 to 323.37 K and up to 29 MPa. The measured viscosities were compared against the predictions of the Lennard-Jones (LJ), SUPERTRAPP (ST), residual entropy viscosity (SRES), and Pedersen models. Generally, it was observed that SRES, LJ, Pedersen, and ST are adequate in evaluating the measured viscosity of CO2-rich systems, while for the H2-rich systems, the LJ model showed relative weakness. Density and viscosity data, and models, considered at the gas, liquid, and supercritical regions are critical for optimizing CCS strategies and other hydrogen management processes.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 5","pages":"1858–1881 1858–1881"},"PeriodicalIF":2.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00666","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Thermodynamic Properties of Ternary Lithium Bromide Solution Mixed with Ionic Liquid as Working Pairs for Absorption Heat Transformer 离子液体混合三元溴化锂溶液作为吸收式热变压器工作对的热力学性质

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-14 DOI: 10.1021/acs.jced.4c0064410.1021/acs.jced.4c00644

Yutong Gong, Feng Liu*, Jun Sui, Yanlong Lv, Yuhao Wang, Yunze Hao, Xiaodong Wang and Hongguang Jin,

{"title":"Thermodynamic Properties of Ternary Lithium Bromide Solution Mixed with Ionic Liquid as Working Pairs for Absorption Heat Transformer","authors":"Yutong Gong, Feng Liu*, Jun Sui, Yanlong Lv, Yuhao Wang, Yunze Hao, Xiaodong Wang and Hongguang Jin, ","doi":"10.1021/acs.jced.4c0064410.1021/acs.jced.4c00644","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00644https://doi.org/10.1021/acs.jced.4c00644","url":null,"abstract":"Absorption heat pumps are categorized into two main types: absorption heat pumps (AHPs) and absorption heat transformers (AHTs). AHT is defined as a system that upgrades medium-temperature heat to higher temperatures for industrial applications. So far, the majority of research on working pairs has been concentrated in the medium-to-low temperature range of AHPs, this research delves into the thermodynamic evaluation and performance metrics of ternary working pairs designed for high-temperature absorption heat transformers. The integration of ionic liquids (ILs) with conventional H2O/LiBr mixtures aims to overcome the drawbacks of traditional working pairs, including issues like corrosion and toxicity. The corrosion rates of eight ternary IL working pairs were measured under high-temperature conditions. After a preliminary evaluation of short-term corrosion measurements, four working pairs with lower corrosiveness were selected for further thermodynamic analysis. The results indicate that the ternary working pairs containing [EPy][Br] and [BMIM][I] exhibited lower viscosity, but their specific heat capacities were notably lower compared to the working pair containing [EMIM][Ac]. Furthermore, the ternary working pair containing [EMIM][MeSO3] showed significantly higher corrosiveness than the other three pairs. Based on this analysis, the ternary working pair formed by adding [EPy][Br] to the conventional LiBr solution demonstrates greater potential for application in high-temperature AHT systems.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 5","pages":"1843–1857 1843–1857"},"PeriodicalIF":2.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917027","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Experimental Investigations of Densities and Viscosities for the Ternary Mixture of (Dimethyl Carbonate + Methyl Myristate + 1-Hexanol) and Corresponding Binary Mixtures 碳酸二甲酯+肉豆肉酸甲酯+ 1-己醇三元混合物及其二元混合物密度和粘度的实验研究

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-11 DOI: 10.1021/acs.jced.4c0074510.1021/acs.jced.4c00745

Dan Li*, Xiazhen Zhang, Xue Meng, Longxia Hao, Yixin Li and Guoqing Sui,

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Physicochemical, Thermal, and Surface Behavior of Fatliquors and Their Applications in Leather Processing and Sustainability 加脂剂的理化、热、表面性能及其在皮革加工和可持续性中的应用

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-11 DOI: 10.1021/acs.jced.4c0074910.1021/acs.jced.4c00749

Aswini Annadurai, and , Md. Sayem Alam*,

{"title":"Physicochemical, Thermal, and Surface Behavior of Fatliquors and Their Applications in Leather Processing and Sustainability","authors":"Aswini Annadurai,  and , Md. Sayem Alam*, ","doi":"10.1021/acs.jced.4c0074910.1021/acs.jced.4c00749","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00749https://doi.org/10.1021/acs.jced.4c00749","url":null,"abstract":"Fatliquoring is an important step in leather production where fatliquors are added to make leather soft, flexible, and strong. This review focuses on understanding the physicochemical, thermal, and surface behavior of fatliquors and how they affect their performance in leather manufacturing. The viscosity, density, and flow behavior (rheology) play an essential role in how fatliquors work (viz., viscosity and density affect how well fatliquors spread and soak into the leather, while flow behavior determines how easily they can be applied during processing). These behaviors of fatliquors are important because they help to improve leather quality, make it last longer, and ensure the manufacturing process is efficient. Thermal properties, like heat stability and how fatliquors break down over time, influence processing conditions and durability. Surface properties, such as how fatliquors interact with water and adhere to leather fibers, are also key to ensuring good results (i.e., softness and flexibility). Advanced techniques like FTIR, TGA, and SEM have helped to understand better ways. This review also looks at sustainable options for fatliquors such as biobased and eco-friendly alternatives, which can help reduce environmental impacts. This review is important for improving leather quality, making production more efficient, and sustainably protecting the environment.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 5","pages":"1783–1800 1783–1800"},"PeriodicalIF":2.0,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917022","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Density, viscosity, and R1234yf Solubility in Dipentaerythritol Esters 密度、粘度和R1234yf在双季戊四醇酯中的溶解度

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-10 DOI: 10.1021/acs.jced.5c0002310.1021/acs.jced.5c00023

Cheng Lu, Yuhang Zhang and Xiaopo Wang*,

引用次数: 0