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Adsorption Equilibrium Data of Hexyl Acetate on Activated Carbon under Supercritical CO2 Conditions 超临界二氧化碳条件下活性炭对乙酸己酯的吸附平衡数据
IF 2.694 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-17 DOI: 10.1021/acs.jced.4c00132
Ikuo Ushiki, Eisuke Matsumoto
The regeneration of spent activated carbon that captures alkyl acetate, a major volatile organic compound (VOC) in the printing field, is extremely important for economic and environmental implications. The use of supercritical CO2 avoids the high heat associated with conventional thermal methods that can degrade the carbon. However, existing research on this is limited in scope, and more comprehensive studies are needed to fully understand the technology. In this study, a fixed-bed adsorption method was used to investigate the adsorption of hexyl acetate on activated carbon in supercritical CO2 at T = (313–353) K and P = (10–20) MPa. The results are consistent with previous studies on similar VOCs and show the influence of temperature and pressure on adsorption equilibria. Hexyl acetate showed higher adsorption than propyl acetate and ethyl acetate, which may be due to its different volatility in supercritical CO2 and its different affinity for the absorbent used. The analysis using the Dubinin–Astakhov (DA) equation offers a quantitative understanding of how supercritical CO2 density and VOC molecular size influence adsorption equilibria. This insight is essential for developing an efficient and eco-friendly regeneration method for the printing industry utilizing supercritical CO2.
醋酸烷基活性炭是印刷领域的一种主要挥发性有机化合物(VOC),对其进行再生具有极其重要的经济和环境意义。使用超临界二氧化碳可以避免传统热处理方法产生的高热量对活性炭的降解作用。然而,现有的相关研究范围有限,需要进行更全面的研究才能充分了解这项技术。本研究采用固定床吸附法研究了超临界二氧化碳在 T = (313-353) K 和 P = (10-20) MPa 下对活性炭上乙酸己酯的吸附。结果与之前对类似挥发性有机化合物的研究一致,并显示了温度和压力对吸附平衡的影响。乙酸己酯的吸附量高于乙酸丙酯和乙酸乙酯,这可能是由于乙酸己酯在超临界 CO2 中的挥发性不同以及与所用吸收剂的亲和力不同。使用杜宾-阿斯塔霍夫(DA)方程进行分析,可以定量了解超临界二氧化碳密度和挥发性有机化合物分子大小如何影响吸附平衡。这一见解对于利用超临界二氧化碳为印刷业开发高效、环保的再生方法至关重要。
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引用次数: 0
Thermophysical Properties and Phase Behavior of CO2 with Impurities: Insight from Molecular Simulations 含杂质的二氧化碳的热物理性质和相行为:分子模拟的启示
IF 2.694 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-11 DOI: 10.1021/acs.jced.4c00268
D. Raju, M. Ramdin, T. J. H. Vlugt
Experimentally determining thermophysical properties for various compositions commonly found in CO2 transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and Molecular Dynamics (MD) simulations of CO2 rich mixtures to compute thermophysical properties such as densities, thermal expansion coefficients, isothermal compressibilities, heat capacities, Joule–Thomson coefficients, speed of sound, and viscosities at temperatures of (235–313) K and pressures of (20–200) bar. We computed thermophysical properties of pure CO2 and CO2 rich mixtures with N2, Ar, H2, and CH4 as impurities of (1–10) mol % and showed good agreement with available Equations of State (EoS). We showed that impurities decrease the values of thermal expansion coefficients, isothermal compressibilities, heat capacities, and Joule–Thomson coefficients in the gas phase, while these values increase in the liquid and supercritical phases. In contrast, impurities increase the value of speed of sound in the gas phase and decrease it in the liquid and supercritical phases. We present an extensive data set of thermophysical properties for CO2 rich mixtures with various impurities, which will help to design the safe and efficient operation of CO2 transportation systems.
通过实验确定二氧化碳运输系统中常见的各种成分的热物理性质极具挑战性。为了克服这一挑战,我们对富含二氧化碳的混合物进行了蒙特卡罗(MC)和分子动力学(MD)模拟,以计算温度为(235-313)K 和压力为(20-200)bar 时的密度、热膨胀系数、等温压缩率、热容、焦耳-汤姆森系数、声速和粘度等热物理性质。我们计算了纯 CO2 和含有 N2、Ar、H2 和 CH4 等(1-10)mol % 杂质的富 CO2 混合物的热物理性质,结果与现有的状态方程(EoS)非常吻合。我们发现,杂质会降低气相中的热膨胀系数、等温压缩率、热容量和焦耳-汤姆森系数,而这些值在液相和超临界相中会增加。相反,杂质会增加气相中的声速值,降低液相和超临界相中的声速值。我们为含有各种杂质的富二氧化碳混合物提供了大量热物理性质数据集,这将有助于设计二氧化碳运输系统的安全高效运行。
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引用次数: 0
Study on Vapor–Liquid Equilibrium of l-Lysine, l-Arginine, and l-Threonine Aqueous Solutions 赖氨酸、精氨酸和苏氨酸水溶液的汽液平衡研究
IF 2.694 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-10 DOI: 10.1021/acs.jced.4c00219
Yahui Yin, Ziqi Tang, Weiping Liu, Xia Li, Chenglong Sun, Weilian Zhang, Xianzhen Xu
The vapor–liquid equilibrium (VLE) data of amino acids hold immense significance in the realm of chemical engineering. In a meticulous experimental setup, the VLE data of l-lysine + H2O, l-arginine + H2O, and l-threonine + H2O were accurately measured. The research results indicate that as the temperature increases, the vapor pressure in the amino acid system also increases accordingly. Furthermore, systems with high solubility exhibit lower vapor pressures compared to those with low solubility and pure solvents. The validity of these data was thoroughly examined by using the NRTL-Xu model, and the system parameters were precisely calculated. Then, the COSMO-RS theory was employed to calculate the interaction energy within the amino acid system. It was found that as the temperature increased, the absolute value of the total average interaction energy decreased, indicating that water molecules became more prone to escaping. This observation aligns well with the conclusions drawn from the VLE experiments. It is noteworthy that l-arginine exhibited behaviors that differed from those reported in previous studies. To explain this phenomenon, a comprehensive analysis was conducted using σ-profiles and quantum chemical calculations. These investigations revealed that l-arginine possesses a stronger hydrogen bond receptor ability and possesses a greater number of potential hydrogen bond sites, facilitating the formation of hydrogen bonds. This unique characteristic may explain the unique behavior observed in this study.
氨基酸的气液平衡(VLE)数据在化学工程领域具有重要意义。在精心设计的实验装置中,精确测量了 l-lysine + H2O、l-arginine + H2O 和 l-threonine + H2O 的 VLE 数据。研究结果表明,随着温度的升高,氨基酸体系中的蒸汽压也相应升高。此外,与低溶解度和纯溶剂相比,高溶解度体系的蒸汽压更低。通过使用 NRTL-Xu 模型对这些数据的有效性进行了全面检验,并精确计算了系统参数。然后,利用 COSMO-RS 理论计算了氨基酸体系内的相互作用能。结果发现,随着温度的升高,总平均相互作用能的绝对值降低,这表明水分子更容易逃逸。这一观察结果与 VLE 实验得出的结论十分吻合。值得注意的是,L-精氨酸表现出的行为与之前的研究报告不同。为了解释这一现象,我们使用 σ 曲线和量子化学计算进行了全面分析。这些研究表明,l-精氨酸具有更强的氢键受体能力和更多的潜在氢键位点,有利于氢键的形成。这种独特的特性可以解释本研究中观察到的独特行为。
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引用次数: 0
Solid–Liquid Equilibria of the Quaternary Water–Salt System K+, Mg2+, Ca2+ // SO42––H2O at 323.2 K 323.2 K 时第四系水盐体系 K+、Mg2+、Ca2+ // SO42--H2O 的固液平衡关系
IF 2.694 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-09 DOI: 10.1021/acs.jced.4c00126
Wenzhang Zuo, Ying Zeng, Xudong Yu, Li Du, Longjie Sun, Feng Zhang, Wenyu Yang, Peihong Li, Qian Yang
In order to develop and utilize polyhalite (K2SO4·MgSO4·2CaSO4·2H2O), solid–liquid phase equilibria of the quaternary system K+, Mg2+, Ca2+ // SO42––H2O and the ternary systems K+, Ca2+ // SO42––H2O and Mg2+, Ca2+ // SO42––H2O were studied by the isothermal dissolution method at 323.2 K. The results show that only one double salt, K2SO4·CaSO4·H2O, is formed in the ternary system K+, Ca2+ // SO42––H2O at 323.2 K; the ternary system of Mg2+, Ca2+ // SO42––H2O has no double salt formation at 323.2 K; the solid–liquid phase diagram of the quaternary system K+, Mg2+, Ca2+ // SO42––H2O (323.2 K) consists of five invariant points, ten univariable curves, and six crystal regions (two single salts K2SO4, MgSO4·6H2O, and CaSO4·2H2O and three double salts K2SO4·CaSO4·H2O, K2SO4·MgSO4·4H2O, and K2SO4·MgSO4·2CaSO4·2H2O). The results comparing the quaternary system at 308.2 and 323.2 K are as follows: when the temperature increases, the crystal region of the double salt K2SO4·CaSO4·H2O shrinks, while the double salts K2SO4·MgSO4·2CaSO4·2H2O and K2SO4·MgSO4·4H2O increase; and the double salt K2SO4·MgSO4·6H2O transforms into the double salt K2SO4·MgSO4·4H2O. This implies that increasing temperature is conducive to the crystallization of polyhalite.
为了开发和利用聚卤石(K2SO4-MgSO4-2CaSO4-2H2O),采用等温溶解法在 323.结果表明,在 323.2 K;Mg2+、Ca2+ // SO42--H2O 三元体系在 323.2 K 时没有双盐形成;K+、Mg2+、Ca2+ // SO42--H2O 四元体系的固液相图(323.2 K)包括五个不变点、十条单变曲线和六个晶体区域(两种单盐 K2SO4、MgSO4-6H2O 和 CaSO4-2H2O,以及三种双盐 K2SO4-CaSO4-H2O、K2SO4-MgSO4-4H2O 和 K2SO4-MgSO4-2CaSO4-2H2O)。在 308.2 和 323.2 K 下的四元体系比较结果如下:当温度升高时,双盐 K2SO4-CaSO4-H2O 的晶体区域缩小,而双盐 K2SO4-MgSO4-2CaSO4-2H2O 和 K2SO4-MgSO4-4H2O 的晶体区域增大;双盐 K2SO4-MgSO4-6H2O 转变为双盐 K2SO4-MgSO4-4H2O。这意味着温度的升高有利于多卤石的结晶。
{"title":"Solid–Liquid Equilibria of the Quaternary Water–Salt System K+, Mg2+, Ca2+ // SO42––H2O at 323.2 K","authors":"Wenzhang Zuo, Ying Zeng, Xudong Yu, Li Du, Longjie Sun, Feng Zhang, Wenyu Yang, Peihong Li, Qian Yang","doi":"10.1021/acs.jced.4c00126","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00126","url":null,"abstract":"In order to develop and utilize polyhalite (K<sub>2</sub>SO<sub>4</sub>·MgSO<sub>4</sub>·2CaSO<sub>4</sub>·2H<sub>2</sub>O), solid–liquid phase equilibria of the quaternary system K<sup>+</sup>, Mg<sup>2+</sup>, Ca<sup>2+</sup> // SO<sub>4</sub><sup>2–</sup>–H<sub>2</sub>O and the ternary systems K<sup>+</sup>, Ca<sup>2+</sup> // SO<sub>4</sub><sup>2–</sup>–H<sub>2</sub>O and Mg<sup>2+</sup>, Ca<sup>2+</sup> // SO<sub>4</sub><sup>2–</sup>–H<sub>2</sub>O were studied by the isothermal dissolution method at 323.2 K. The results show that only one double salt, K<sub>2</sub>SO<sub>4</sub>·CaSO<sub>4</sub>·H<sub>2</sub>O, is formed in the ternary system K<sup>+</sup>, Ca<sup>2+</sup> // SO<sub>4</sub><sup>2–</sup>–H<sub>2</sub>O at 323.2 K; the ternary system of Mg<sup>2+</sup>, Ca<sup>2+</sup> // SO<sub>4</sub><sup>2–</sup>–H<sub>2</sub>O has no double salt formation at 323.2 K; the solid–liquid phase diagram of the quaternary system K<sup>+</sup>, Mg<sup>2+</sup>, Ca<sup>2+</sup> // SO<sub>4</sub><sup>2–</sup>–H<sub>2</sub>O (323.2 K) consists of five invariant points, ten univariable curves, and six crystal regions (two single salts K<sub>2</sub>SO<sub>4</sub>, MgSO<sub>4</sub>·6H<sub>2</sub>O, and CaSO<sub>4</sub>·2H<sub>2</sub>O and three double salts K<sub>2</sub>SO<sub>4</sub>·CaSO<sub>4</sub>·H<sub>2</sub>O, K<sub>2</sub>SO<sub>4</sub>·MgSO<sub>4</sub>·4H<sub>2</sub>O, and K<sub>2</sub>SO<sub>4</sub>·MgSO<sub>4</sub>·2CaSO<sub>4</sub>·2H<sub>2</sub>O). The results comparing the quaternary system at 308.2 and 323.2 K are as follows: when the temperature increases, the crystal region of the double salt K<sub>2</sub>SO<sub>4</sub>·CaSO<sub>4</sub>·H<sub>2</sub>O shrinks, while the double salts K<sub>2</sub>SO<sub>4</sub>·MgSO<sub>4</sub>·2CaSO<sub>4</sub>·2H<sub>2</sub>O and K<sub>2</sub>SO<sub>4</sub>·MgSO<sub>4</sub>·4H<sub>2</sub>O increase; and the double salt K<sub>2</sub>SO<sub>4</sub>·MgSO<sub>4</sub>·6H<sub>2</sub>O transforms into the double salt K<sub>2</sub>SO<sub>4</sub>·MgSO<sub>4</sub>·4H<sub>2</sub>O. This implies that increasing temperature is conducive to the crystallization of polyhalite.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.694,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141610856","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
A Review of the Thermophysical Properties and Recent Development Trends on Liquid Desiccants for HVAC Applications 暖通空调应用液体干燥剂的热物理性质和最新发展趋势综述
IF 2.694 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-08 DOI: 10.1021/acs.jced.4c00169
Abdalla Karoyo, Gaoming Ge, Philip Le Poudre
The design of a liquid desiccant air conditioning (LDAC) system and its dehumidification and regeneration performance are significantly determined by the thermophysical properties of the liquid desiccant (LD) solution. The selection of a suitable LD depends largely on its vapor pressure, although other properties (e.g., viscosity, density, specific heat capacity, capital/operational cost, etc.) are equally important and should be carefully evaluated. Pure LDs, such as glycols (e.g., triethylene glycol (TEG) and polyethylene glycol (PEG)), halide salts (e.g., LiBr, LiCl, CaCl2, and MgCl2), and weak organic acid salts (e.g., HCO2K/Na, CH3CO2K/Na) have variable dehumidification and regeneration performances, as determined by the differences in thermophysical properties. Halide salt-based liquid desiccants are currently the most popular because they possess good thermodynamic properties and low volatility. However, such materials may be limited by low absorption efficiency, crystallization issues, and high cost. On the contrary, mixed desiccant solutions (e.g., LiCl-CaCl2, LiBr-CaCl2, LiCl-PEG, etc.) are characterized by lower vapor pressures, better dehumidification efficiency, and lower material cost and energy demands. The improved thermophysical properties of mixed desiccant solutions may relate to “elevation of boiling point” phenomenon imparted by the presence of impurities in the matrix. Ionic liquids (ILs) offer a potential alternative to halide salts and can address the drawbacks associated with conventional LD solutions, despite limited research in HVAC applications. Of particular interest are phase change material (PCM)-based LDs which represent a new direction in LDAC technology. PCM-LDs are characterized by (1) improved thermal properties due to “elevation of boiling point” by the PCM particles, and (2) lower regeneration requirements due to temperature control ability of the PCMs. This study compares the thermophysical properties (e.g., vapor pressure, density, viscosity, and specific heat capacity) and cost of common LD solutions and reviews recent development trends on alternative liquid desiccant solutions. Hybrid desiccant systems have stimulated significant research interest because of their potential to improve the dehumidification characteristics while addressing capital and operational costs.
液体干燥剂空调(LDAC)系统的设计及其除湿和再生性能在很大程度上取决于液体干燥剂(LD)溶液的热物理性质。选择合适的 LD 主要取决于其蒸汽压,但其他特性(如粘度、密度、比热容、资本/运营成本等)也同样重要,应仔细评估。纯 LDs,如乙二醇(如三甘醇 (TEG) 和聚乙二醇 (PEG))、卤化物盐(如 LiBr、LiCl、CaCl2 和 MgCl2)和弱有机酸盐(如 HCO2K/Na、CH3CO2K/Na),具有不同的除湿和再生性能,这是由热物理性质的差异决定的。卤化盐基液体干燥剂目前最受欢迎,因为它们具有良好的热力学特性和低挥发性。然而,这类材料可能会受到吸收效率低、结晶问题和成本高的限制。相反,混合干燥剂溶液(如 LiCl-CaCl2、LiBr-CaCl2、LiCl-PEG 等)的特点是蒸汽压较低、除湿效率较高、材料成本和能源需求较低。混合干燥剂溶液热物理性质的改善可能与基质中存在杂质所带来的 "沸点升高 "现象有关。尽管在暖通空调应用方面的研究有限,但离子液体(ILs)提供了一种潜在的卤化盐替代品,可以解决与传统 LD 溶液相关的缺点。特别值得关注的是基于相变材料(PCM)的 LD,它代表了 LDAC 技术的新方向。PCM-LD 的特点是:(1)由于 PCM 颗粒的 "沸点升高",热性能得到改善;(2)由于 PCM 的温度控制能力,再生要求降低。本研究比较了常见 LD 解决方案的热物理性质(如蒸汽压、密度、粘度和比热容)和成本,并回顾了替代液体干燥剂解决方案的最新发展趋势。由于混合干燥剂系统具有改善除湿特性的潜力,同时又能解决资本和运营成本问题,因此激发了人们的研究兴趣。
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引用次数: 0
Liquid–Liquid Equilibrium and Partitioning of Ciprofloxacin Drug in ATPSs Involve PVP10000 + Li2SO4 + Water: The Effect of Temperature and pH 环丙沙星药物在涉及 PVP10000 + Li2SO4 + 水的 ATPSs 中的液液平衡与分离:温度和 pH 值的影响
IF 2.694 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-07 DOI: 10.1021/acs.jced.4c00027
Reza Azizi Adeh, Ebrahim Nemati-Kande, Vahid Hosseinpour Hashemi
The liquid–liquid equilibrium of aqueous two-phase systems incorporating polyvinylpyrrolidone with a molecular weight of 10,000 g/mol and lithium sulfate was examined under various temperatures and pH conditions. The impact of temperature and pH on the system’s ability to form phases was also explored. The empirical and thermodynamic equations effectively modeled the obtained experimental binodal curves and tie-line compositions. Ciprofloxacin drug partitioning in this system was investigated at temperatures of 298.15, 308.15, and 318.15 K and pH levels of 4.0, 6.0, 7.0, 8.0, and 10.0. The findings revealed that optimal partitioning occurred at 308.15 K and neutral pH conditions.
该研究考察了分子量为 10,000 g/mol 的聚乙烯吡咯烷酮和硫酸锂水溶液两相体系在不同温度和 pH 值条件下的液液平衡。此外,还探讨了温度和 pH 值对系统成相能力的影响。经验方程和热力学方程有效地模拟了所获得的实验二项式曲线和平分线组成。在温度为 298.15、308.15 和 318.15 K,pH 值为 4.0、6.0、7.0、8.0 和 10.0 的条件下,研究了环丙沙星药物在该体系中的分配情况。研究结果表明,在 308.15 K 和中性 pH 条件下,分配效果最佳。
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引用次数: 0
Solubility Behavior, Hansen Solubility Parameters, and Thermodynamic Modeling of 9-Phenylcarbazole in 12 Monosolvents from 283.15 to 323.15 K 9-苯基咔唑在 283.15 至 323.15 K 的 12 种单溶剂中的溶解度行为、汉森溶解度参数和热力学模型
IF 2.694 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-06 DOI: 10.1021/acs.jced.4c00192
Junjie Li, Long Zhao, Xin Xing, Yusheng Xiao, Min Ding, Bingbing Li, Peng Wang
The mole fraction solubility of 9-phenylcarbazole in 12 pure solvents (isobutanol, sec-butanol, n-pentanol, isopentanol, ethyl lactate, dimethyl carbonate, methyl acetate, ethyl acetate, propyl acetate, isopropyl acetate, butyl acetate, and isobutyl acetate) was determined by the static gravimetric method at a temperature range of 283.15 to 323.15 K under a pressure of 101.2 kPa. The equilibrium solid phase of 9-phenylcarbazole in the solvent systems was characterized by powder X-ray diffraction analysis. The solubility in the 12 monosolvents was found to increase with absolute temperature. The maximum and minimum values were in isobutyl acetate and sec-butanol, respectively. The empirical solvent polarity parameters (ET(30)), cohesive energy density, and hydrogen bond donor/acceptor (HBD/HBA) tendencies were used to analyze the solubility behavior and solvent effects. The solubility data were fitted using the modified Apelblat model, Margules model, NRTL model, Wilson model, and UNIQUAC model, and at the same time, the model parameters and data deviation values were calculated. The results showed that the modified Apelblat model had better correlation results. Furthermore, mixing thermodynamic characteristics of 9-phenylcarbazole in selected solvents were calculated by the NRTL model, which revealed that the mixing process was spontaneous and entropy-driven. The solubility data could be used in the preparation and optimization of 9-phenylcarbazole crystallization processes.
在温度为 283.15 至 323.15 K、压力为 101.2 kPa 的条件下,采用静态重量法测定了 9-苯基咔唑在 12 种纯溶剂(异丁醇、仲丁醇、正戊醇、异戊醇、乳酸乙酯、碳酸二甲酯、乙酸甲酯、乙酸乙酯、乙酸丙酯、乙酸异丙酯、乙酸丁酯和乙酸异丁酯)中的摩尔分数溶解度。粉末 X 射线衍射分析表征了 9-苯基咔唑在溶剂体系中的平衡固相。研究发现,9-苯基咔唑在 12 种单溶剂中的溶解度随绝对温度的升高而增加。最大值和最小值分别出现在醋酸异丁酯和仲丁醇中。经验溶剂极性参数(ET(30))、内聚能密度和氢键供体/受体(HBD/HBA)倾向用于分析溶解度行为和溶剂效应。利用改进的 Apelblat 模型、Margules 模型、NRTL 模型、Wilson 模型和 UNIQUAC 模型对溶解度数据进行了拟合,同时计算了模型参数和数据偏差值。结果表明,修正的 Apelblat 模型具有更好的相关性。此外,还利用 NRTL 模型计算了 9-苯基咔唑在选定溶剂中的混合热力学特性,结果表明混合过程是自发的、熵驱动的。这些溶解度数据可用于制备和优化 9-苯基咔唑的结晶过程。
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引用次数: 0
Determination and Correlation of the Solubility of Potassium Fluoride in Eight Single Solvents and Four Binary Solvent Mixtures at Different Temperatures 不同温度下氟化钾在八种单一溶剂和四种二元溶剂混合物中的溶解度测定及相关性分析
IF 2.694 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-03 DOI: 10.1021/acs.jced.4c00059
Ziyi Xue, Hansong Wang, Jiaxuan Chen, Zidan Cao, Tao Li, Yu Li, Baozeng Ren
This study investigated the mole fraction solubility of potassium fluoride in eight single solvents (methanol, ethanol, n-propanol, n-butanol, 2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, and 1-methoxy-2-propanol) and four binary solvent mixtures (methanol + isopropanol, methanol + acetone, methanol + acetonitrile, and methanol + ethyl acetate) using the gravimetric method within the temperature range of 278.15 to 323.15 K (with 5 K intervals). The results demonstrated a gradual decrease in the solubility of potassium fluoride with increasing temperatures across all investigated solvent systems. For the four binary solvent mixtures studied, the solubility of potassium fluoride exhibited an increase with a higher mass fraction of methanol at a constant temperature. The experimental solubility data were correlated using four empirical models (van’t Hoff model, modified Apelblat model, CNIBS/R-K model, and Jouyban–Acree–Apelblat model), all of which exhibited excellent fitting performance. Comparison of different model fitting results revealed that the modified Apelblat model yielded lower values for relative deviation (ARD) and root-mean-square deviation (RMSD), indicating its superior fitting accuracy and suitability for fitting the experimental data of potassium fluoride in the selected solvents.
本研究采用重量法研究了氟化钾在八种单一溶剂(甲醇、乙醇、正丙醇、正丁醇、2-甲氧基乙醇、2-乙氧基乙醇、2-丙氧基乙醇和 1-甲氧基-2-丙醇)和四种二元溶剂混合物(甲醇 + 异丙醇、甲醇 + 丙酮、甲醇 + 乙腈和甲醇 + 乙酸乙酯)中的摩尔分数溶解度,温度范围为 278.15 至 323.15 K(间隔 5 K)。结果表明,在所有研究的溶剂体系中,氟化钾的溶解度随着温度的升高而逐渐降低。对于所研究的四种二元溶剂混合物,在温度不变的情况下,氟化钾的溶解度随着甲醇质量分数的增加而增加。实验溶解度数据与四个经验模型(van't Hoff 模型、改进的 Apelblat 模型、CNIBS/R-K 模型和 Jouyban-Acree-Apelblat 模型)相关联,所有模型都表现出优异的拟合性能。比较不同模型的拟合结果发现,改进的 Apelblat 模型的相对偏差(ARD)和均方根偏差(RMSD)值较低,表明其拟合精度较高,适合拟合选定溶剂中氟化钾的实验数据。
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引用次数: 0
Densities, Viscosities, and Self-Diffusion Coefficients of Octan-1-ol and Related Ether-Alcohols 辛醇及相关醚醇的密度、粘度和自扩散系数
IF 2.694 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-03 DOI: 10.1021/acs.jced.4c00195
Markus M. Hoffmann, Anthony A. Gonzalez, Mandy T. Huynh, Kashane K. Miller, Torsten Gutmann, Gerd Buntkowsky
Density, viscosity, and self-diffusion coefficients are reported for octan-1-ol and the related ether-alcohols 2-pentoxy-ethan-1-ol, 3-butoxypropan-1-ol, 4-propoxybutan-1-ol, 5-ethoxypentan-1-ol, and 6-methoxyhexan-1-ol covering temperature ranges from 298.15 to 359.15 K. These new data reveal structure–property relationships affected by the presence and the position of the ether moiety in the molecular structure of the ether-alcohols. Compared to octan-1-ol, the presence of the ether moiety causes an increase in intermolecular hydrogen bonding interactions, resulting in higher densities. The increase in density is less pronounced for those ether-octanols that engage in intramolecular hydrogen bonding. As for the effects of the ether moiety on the dynamics, these are generally faster for the ether-alcohols compared to octan-1-ol, suggesting that hydrogen bonding between ether oxygen and hydroxy hydrogen is weaker compared to hydrogen bonding between two hydroxy groups. The activation energies obtained from an Arrhenius analysis are higher for translational motion than for momentum transfer for all alcohols. There are additional finer details across the ether alcohols for these activation barriers. These differences cancel out for the mathematical product of self-diffusion coefficient and viscosity (). The effect of water impurities on the studied properties was also investigated and found to lead to small increases in densities for all alcohols. Viscosities decrease for octan-1-ol and 2-pentoxyethan-1-ol but increase for the other ether-alcohols that can engage in intramolecular hydrogen bonding.
报告了辛烷-1-醇和相关醚醇 2-戊氧基乙烷-1-醇、3-丁氧基丙烷-1-醇、4-丙氧基丁烷-1-醇、5-乙氧基戊烷-1-醇和 6-甲氧基己烷-1-醇的密度、粘度和自扩散系数,温度范围为 298.15 至 359.15 K。这些新数据揭示了醚醇分子结构中醚分子的存在和位置对结构-性质关系的影响。与辛烷-1-醇相比,醚分子的存在增加了分子间氢键的相互作用,导致密度升高。而那些参与分子内氢键作用的醚辛醇的密度增加则不太明显。至于醚分子对动力学的影响,与辛-1-醇相比,醚醇的影响通常更快,这表明醚氧和羟基氢之间的氢键作用比两个羟基之间的氢键作用要弱。阿伦尼乌斯分析法得出的所有醇类平移运动的活化能均高于动量传递的活化能。这些活化障碍在不同的醚醇中还有更多细微差别。这些差异在自扩散系数和粘度(Dη)的数学乘积中被抵消。我们还研究了水杂质对所研究特性的影响,发现水杂质会导致所有醇类的密度略有增加。辛烷-1-醇和 2-戊氧基乙烷-1-醇的粘度会降低,而其他可发生分子内氢键作用的醚醇的粘度则会升高。
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引用次数: 0
Effect of Salts, Impurities, and Low Water Contents in the Formation of Gas Hydrates in CO2-Rich Streams 富二氧化碳流中盐分、杂质和低含水量对天然气水合物形成的影响
IF 2.694 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-02 DOI: 10.1021/acs.jced.4c00075
António J. Queimada, Xiaohong Zhang, Nuno Pedrosa, Behnam Salimi
Carbon capture utilization and storage (CCUS) together with natural gas production from high CO2-containing reservoirs has raised attention to the formation of CO2-rich gas hydrates. These gas mixtures can contain impurities such as Ar, O2, N2, H2, NxOy, CO, H2S, SO2, or mercury, some of which are also hydrate formers or potential corrosion enhancers. This paper addresses the use of thermodynamic models to predict the phase behavior of CO2-rich streams. It starts from the overall binary phase equilibria of CO2 with water. Then, gas hydrates and the effect of different impurities on the hydrate phase behavior are observed. Furthermore, the effect of salts on CO2 solubility and the influence of inhibitors such as salts on CO2 hydrate suppression are analyzed. For modeling hydrates, the solid solution theory of van der Waals and Platteeuw, as implemented by Parrish and Prausnitz, is used coupled with the Cubic-Plus-Association equation of state (CPA EoS) for representing the fluid phases. The influence of electrolytes on hydrate formation and CO2 solubility in brines is modeled with an add-on electrolyte term based on the Debye–Hückel theory. The main objective of this Perspective is to consider all possible phase equilibria simultaneously, as in CCUS applications we cannot detach the different phase equilibria conditions. The results demonstrate that the selected models can accurately represent the phase behavior of CO2-rich streams and the effect of salts and impurities on gas hydrate formation.
碳捕集利用和封存(CCUS)以及从高二氧化碳含量储层中生产天然气的做法,引起了人们对富含二氧化碳的天然气水合物形成的关注。这些气体混合物可能含有 Ar、O2、N2、H2、NxOy、CO、H2S、SO2 或汞等杂质,其中一些也是水合物形成物或潜在的腐蚀促进剂。本文探讨了如何利用热力学模型来预测富含二氧化碳的气流的相态。本文从二氧化碳与水的整体二元相平衡入手。然后观察气体水合物和不同杂质对水合物相行为的影响。此外,还分析了盐类对二氧化碳溶解度的影响以及盐类等抑制剂对二氧化碳水合物抑制的影响。在建立水合物模型时,使用了 Parrish 和 Prausnitz 实现的范德瓦耳斯和普拉蒂乌夫固溶体理论,并结合立方-加-关联状态方程(CPA EoS)来表示流体相。电解质对盐水中水合物形成和二氧化碳溶解度的影响是通过基于 Debye-Hückel 理论的附加电解质项来模拟的。该视角的主要目的是同时考虑所有可能的相平衡,因为在 CCUS 应用中,我们无法分离不同的相平衡条件。结果表明,所选模型可以准确地表示富二氧化碳流的相行为以及盐和杂质对气体水合物形成的影响。
{"title":"Effect of Salts, Impurities, and Low Water Contents in the Formation of Gas Hydrates in CO2-Rich Streams","authors":"António J. Queimada, Xiaohong Zhang, Nuno Pedrosa, Behnam Salimi","doi":"10.1021/acs.jced.4c00075","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00075","url":null,"abstract":"Carbon capture utilization and storage (CCUS) together with natural gas production from high CO<sub>2</sub>-containing reservoirs has raised attention to the formation of CO<sub>2</sub>-rich gas hydrates. These gas mixtures can contain impurities such as Ar, O<sub>2</sub>, N<sub>2</sub>, H<sub>2</sub>, NxOy, CO, H<sub>2</sub>S, SO<sub>2</sub>, or mercury, some of which are also hydrate formers or potential corrosion enhancers. This paper addresses the use of thermodynamic models to predict the phase behavior of CO<sub>2</sub>-rich streams. It starts from the overall binary phase equilibria of CO<sub>2</sub> with water. Then, gas hydrates and the effect of different impurities on the hydrate phase behavior are observed. Furthermore, the effect of salts on CO<sub>2</sub> solubility and the influence of inhibitors such as salts on CO<sub>2</sub> hydrate suppression are analyzed. For modeling hydrates, the solid solution theory of van der Waals and Platteeuw, as implemented by Parrish and Prausnitz, is used coupled with the Cubic-Plus-Association equation of state (CPA EoS) for representing the fluid phases. The influence of electrolytes on hydrate formation and CO<sub>2</sub> solubility in brines is modeled with an add-on electrolyte term based on the Debye–Hückel theory. The main objective of this Perspective is to consider all possible phase equilibria simultaneously, as in CCUS applications we cannot detach the different phase equilibria conditions. The results demonstrate that the selected models can accurately represent the phase behavior of CO<sub>2</sub>-rich streams and the effect of salts and impurities on gas hydrate formation.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.694,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141549426","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
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Journal of Chemical & Engineering Data
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