Journal of Chemical & Engineering Data最新文献

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Molecular Interaction between l-Leucine and Glycyl-l-leucine in 1-Decyl-3-methylimidazolium Bromide Solution: Volumetric, Acoustic, and Density Functional Theory Approaches 1-Decyl-3-methylimidazolium Bromide 溶液中 l-亮氨酸和甘氨酰-亮氨酸之间的分子相互作用:体积理论、声学理论和密度泛函理论方法
IF 2.694 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2024-08-23 DOI: 10.1021/acs.jced.4c00111
Ravinder Sharma, Pamita Awasthi, Neetika Kumari, Indra Bahadur, Faruq Mohammad, Mwadham M. Kabanda
{"title":"Molecular Interaction between l-Leucine and Glycyl-l-leucine in 1-Decyl-3-methylimidazolium Bromide Solution: Volumetric, Acoustic, and Density Functional Theory Approaches","authors":"Ravinder Sharma, Pamita Awasthi, Neetika Kumari, Indra Bahadur, Faruq Mohammad, Mwadham M. Kabanda","doi":"10.1021/acs.jced.4c00111","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00111","url":null,"abstract":"In order to achieve an optimal design, a comprehensive study at the molecular level between drug molecules and biological membranes is required. Investigation using both computational and experimental methods on the interaction between the ionic liquid 1-decyl-3-methylimidazolium bromide ([C<sub>10</sub>MIm][Br]) and <span>l</span>-leucine/glycyl-<span>l</span>-leucine was conducted at an experimental pressure of <i>p</i> = 0.1 MPa and a temperature that varied from 288.15 to 318.15 K. The density and speed of sound for mixtures of <span>l</span>-leucine and glycyl-<span>l</span>-leucine with water and [C<sub>10</sub>MIm][Br] were measured. Through the correlation of the measured parameters using established relationships, the partial molar parameters, such as apparent molar volumes (<i>V</i><sub>ϕ</sub>) and apparent molar isentropic compression (<i>K</i><sub>ϕ,<i>S</i></sub>), have been calculated. Furthermore, the apparent molar isobaric expansion (ϕ<sub><i>E</i></sub><sup>0</sup>) and Hepler’s constant have been determined based on the density and speed of sound data. By obtaining these quantities, we have achieved a more accurate representation of the thermodynamic behavior of the system, providing valuable insights into the interactions and properties of the glycyl dipeptide in the solvent mixtures. Density functional theory was employed to calculate the interaction energies, electrostatic potentials, and FT-IR spectra of the system.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"12 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188021","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
Comparative Study of Phase Equilibrium Modeling with Cubic and Association Equations of State 用立方状态方程和关联状态方程建立相平衡模型的比较研究
IF 2.694 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2024-08-23 DOI: 10.1021/acs.jced.4c00204
Kaiqi Li, Zhencheng Ye, Xiaodong Liang
{"title":"Comparative Study of Phase Equilibrium Modeling with Cubic and Association Equations of State","authors":"Kaiqi Li, Zhencheng Ye, Xiaodong Liang","doi":"10.1021/acs.jced.4c00204","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00204","url":null,"abstract":"Cubic and association equations of state are two of the most widely used types of thermodynamics models. In this work, we focused on comparing the predictive capabilities of three equations of state, namely, the original Peng–Robinson, the perturbed-chain SAFT, and SAFT-VR Mie, for modeling phase equilibria of diverse types of systems. Vapor–liquid equilibria predictions from these three equations of state were evaluated using a recently published benchmark database of 200 binary systems. In addition, we compared their capabilities in predicting the liquid–liquid equilibria of ternary mixtures and vapor–liquid equilibria of a quaternary mixture. The general conclusion is that the SAFT-VR Mie equation of state presents the best performance from an overall viewpoint, but the Peng–Robinson and perturbed-chain SAFT equations of state show respectively superior performance for some specific types of systems.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"1 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188019","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
Molecular Interaction between l-Leucine and Glycyl-l-leucine in 1-Decyl-3-methylimidazolium Bromide Solution: Volumetric, Acoustic, and Density Functional Theory Approaches 1-Decyl-3-methylimidazolium Bromide 溶液中 l-亮氨酸和甘氨酰-亮氨酸之间的分子相互作用:体积理论、声学理论和密度泛函理论方法
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2024-08-23 DOI: 10.1021/acs.jced.4c0011110.1021/acs.jced.4c00111
Ravinder Sharma, Pamita Awasthi*, Neetika Kumari, Indra Bahadur*, Faruq Mohammad and Mwadham M. Kabanda, 
{"title":"Molecular Interaction between l-Leucine and Glycyl-l-leucine in 1-Decyl-3-methylimidazolium Bromide Solution: Volumetric, Acoustic, and Density Functional Theory Approaches","authors":"Ravinder Sharma,&nbsp;Pamita Awasthi*,&nbsp;Neetika Kumari,&nbsp;Indra Bahadur*,&nbsp;Faruq Mohammad and Mwadham M. Kabanda,&nbsp;","doi":"10.1021/acs.jced.4c0011110.1021/acs.jced.4c00111","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00111https://doi.org/10.1021/acs.jced.4c00111","url":null,"abstract":"<p >In order to achieve an optimal design, a comprehensive study at the molecular level between drug molecules and biological membranes is required. Investigation using both computational and experimental methods on the interaction between the ionic liquid 1-decyl-3-methylimidazolium bromide ([C<sub>10</sub>MIm][Br]) and <span>l</span>-leucine/glycyl-<span>l</span>-leucine was conducted at an experimental pressure of <i>p</i> = 0.1 MPa and a temperature that varied from 288.15 to 318.15 K. The density and speed of sound for mixtures of <span>l</span>-leucine and glycyl-<span>l</span>-leucine with water and [C<sub>10</sub>MIm][Br] were measured. Through the correlation of the measured parameters using established relationships, the partial molar parameters, such as apparent molar volumes (<i>V</i><sub>ϕ</sub>) and apparent molar isentropic compression (<i>K</i><sub>ϕ,<i>S</i></sub>), have been calculated. Furthermore, the apparent molar isobaric expansion (ϕ<sub><i>E</i></sub><sup>0</sup>) and Hepler’s constant have been determined based on the density and speed of sound data. By obtaining these quantities, we have achieved a more accurate representation of the thermodynamic behavior of the system, providing valuable insights into the interactions and properties of the glycyl dipeptide in the solvent mixtures. Density functional theory was employed to calculate the interaction energies, electrostatic potentials, and FT-IR spectra of the system.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 9","pages":"2896–2916 2896–2916"},"PeriodicalIF":2.0,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00111","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142166762","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
Comparative Study of Phase Equilibrium Modeling with Cubic and Association Equations of State
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2024-08-23 DOI: 10.1021/acs.jced.4c0020410.1021/acs.jced.4c00204
Kaiqi Li, Zhencheng Ye* and Xiaodong Liang*, 
{"title":"Comparative Study of Phase Equilibrium Modeling with Cubic and Association Equations of State","authors":"Kaiqi Li,&nbsp;Zhencheng Ye* and Xiaodong Liang*,&nbsp;","doi":"10.1021/acs.jced.4c0020410.1021/acs.jced.4c00204","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00204https://doi.org/10.1021/acs.jced.4c00204","url":null,"abstract":"<p >Cubic and association equations of state are two of the most widely used types of thermodynamics models. In this work, we focused on comparing the predictive capabilities of three equations of state, namely, the original Peng–Robinson, the perturbed-chain SAFT, and SAFT-VR Mie, for modeling phase equilibria of diverse types of systems. Vapor–liquid equilibria predictions from these three equations of state were evaluated using a recently published benchmark database of 200 binary systems. In addition, we compared their capabilities in predicting the liquid–liquid equilibria of ternary mixtures and vapor–liquid equilibria of a quaternary mixture. The general conclusion is that the SAFT-VR Mie equation of state presents the best performance from an overall viewpoint, but the Peng–Robinson and perturbed-chain SAFT equations of state show respectively superior performance for some specific types of systems.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 12","pages":"4261–4279 4261–4279"},"PeriodicalIF":2.0,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842463","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
Adsorption and Diffusion of CH4, N2, and Their Mixture in MIL-101(Cr): A Molecular Simulation Study
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2024-08-22 DOI: 10.1021/acs.jced.4c0023310.1021/acs.jced.4c00233
Yimin Shao, Shanshan Wang, Liangliang Huang*, Shenghong Ju, Xianfeng Fan and Wei Li*, 
{"title":"Adsorption and Diffusion of CH4, N2, and Their Mixture in MIL-101(Cr): A Molecular Simulation Study","authors":"Yimin Shao,&nbsp;Shanshan Wang,&nbsp;Liangliang Huang*,&nbsp;Shenghong Ju,&nbsp;Xianfeng Fan and Wei Li*,&nbsp;","doi":"10.1021/acs.jced.4c0023310.1021/acs.jced.4c00233","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00233https://doi.org/10.1021/acs.jced.4c00233","url":null,"abstract":"<p >A comprehensive quantitative grasp of methane (CH<sub>4</sub>), nitrogen (N<sub>2</sub>), and their mixture’s adsorption and diffusion in MIL-101(Cr) is crucial for wide and important applications, e.g., natural gas upgrading and coal-mine methane capturing. Previous studies often overlook the impact of gas molecular configuration and MIL-101 topology structure on adsorption, lacking quantitative assessment of primary and secondary adsorption sites. Additionally, understanding gas mixture adsorption mechanisms remains a research gap. To bridge this gap and to provide new knowledge, we utilized Monte Carlo and molecular dynamics simulations for computing essential MIL-101 properties, encompassing adsorption isotherms, density profiles, self-diffusion coefficients, radial distribution function (RDF), and CH<sub>4</sub>/N<sub>2</sub> selectivity. Several novel and distinctive findings are revealed by the atomic-level analysis, including (1) the significance of C═C double bond of the benzene ring within MIL-101 for CH<sub>4</sub> and N<sub>2</sub> adsorption, with Cr and O atoms also exerting notable effects. (2) Density distribution analysis reveals CH<sub>4</sub>’s preference for large and medium cages, while N<sub>2</sub> is evenly distributed along pentagonal and triangular window edges and small tetrahedral cages. (3) Calculations of self-diffusion and diffusion activation energies suggest N<sub>2</sub>’s higher mobility within MIL-101 compared to CH<sub>4</sub>. (4) In the binary mixture, the existence of CH<sub>4</sub> can decrease the diffusion coefficient of N<sub>2</sub>. In summary, this investigation provides valuable microscopic insights into the adsorption and diffusion phenomena occurring in MIL-101, thereby contributing to a comprehensive understanding of its potential for applications, e.g., natural gas upgrading and selective capture of coal-mine methane.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 12","pages":"4466–4482 4466–4482"},"PeriodicalIF":2.0,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00233","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842462","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
Speed of Sound in Hydrocarbon-Fatty Acid Methyl Ester Blends: Experimental Investigation and Combining Rule Development 碳氢化合物-脂肪酸甲酯混合物中的声速:实验研究与组合规则的制定
IF 2.694 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2024-08-22 DOI: 10.1021/acs.jced.4c00164
Jean-Patrick Bazile, Djamel Nasri, Jean-Luc Daridon
{"title":"Speed of Sound in Hydrocarbon-Fatty Acid Methyl Ester Blends: Experimental Investigation and Combining Rule Development","authors":"Jean-Patrick Bazile, Djamel Nasri, Jean-Luc Daridon","doi":"10.1021/acs.jced.4c00164","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00164","url":null,"abstract":"This paper presents a comprehensive investigation into predictive modeling of the speed of sound in hydrocarbon-fatty acid methyl ester blends. Experimental work was first conducted at <i>T</i> = 303.15 K in 48 binary systems comprising hydrocarbons from various families, including <i>n</i>-alkanes, <i>iso</i>-alkanes, naphthenes, and aromatics, combined with different fatty acid methyl esters (caprate, myristate, stearate, or oleate). From these measurements, a combining rule capable of predicting the speed of sound in such binary mixtures based on pure component data was proposed. Then, the study extended beyond traditional binary systems to encompass multicomponent mixtures. Finally, through extensive experimentations of the speed of sound as a function of temperature, the effect of temperature on the proposed combining rule parameter was established. The performance of the combining rule was validated against experimental data, revealing a mean deviation of only 0.2%.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"60 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188041","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
Adsorption and Diffusion of CH4, N2, and Their Mixture in MIL-101(Cr): A Molecular Simulation Study MIL-101(Cr)中 CH4、N2 及其混合物的吸附和扩散:分子模拟研究
IF 2.694 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2024-08-22 DOI: 10.1021/acs.jced.4c00233
Yimin Shao, Shanshan Wang, Liangliang Huang, Shenghong Ju, Xianfeng Fan, Wei Li
{"title":"Adsorption and Diffusion of CH4, N2, and Their Mixture in MIL-101(Cr): A Molecular Simulation Study","authors":"Yimin Shao, Shanshan Wang, Liangliang Huang, Shenghong Ju, Xianfeng Fan, Wei Li","doi":"10.1021/acs.jced.4c00233","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00233","url":null,"abstract":"A comprehensive quantitative grasp of methane (CH<sub>4</sub>), nitrogen (N<sub>2</sub>), and their mixture’s adsorption and diffusion in MIL-101(Cr) is crucial for wide and important applications, e.g., natural gas upgrading and coal-mine methane capturing. Previous studies often overlook the impact of gas molecular configuration and MIL-101 topology structure on adsorption, lacking quantitative assessment of primary and secondary adsorption sites. Additionally, understanding gas mixture adsorption mechanisms remains a research gap. To bridge this gap and to provide new knowledge, we utilized Monte Carlo and molecular dynamics simulations for computing essential MIL-101 properties, encompassing adsorption isotherms, density profiles, self-diffusion coefficients, radial distribution function (RDF), and CH<sub>4</sub>/N<sub>2</sub> selectivity. Several novel and distinctive findings are revealed by the atomic-level analysis, including (1) the significance of C═C double bond of the benzene ring within MIL-101 for CH<sub>4</sub> and N<sub>2</sub> adsorption, with Cr and O atoms also exerting notable effects. (2) Density distribution analysis reveals CH<sub>4</sub>’s preference for large and medium cages, while N<sub>2</sub> is evenly distributed along pentagonal and triangular window edges and small tetrahedral cages. (3) Calculations of self-diffusion and diffusion activation energies suggest N<sub>2</sub>’s higher mobility within MIL-101 compared to CH<sub>4</sub>. (4) In the binary mixture, the existence of CH<sub>4</sub> can decrease the diffusion coefficient of N<sub>2</sub>. In summary, this investigation provides valuable microscopic insights into the adsorption and diffusion phenomena occurring in MIL-101, thereby contributing to a comprehensive understanding of its potential for applications, e.g., natural gas upgrading and selective capture of coal-mine methane.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"393 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188040","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
Speed of Sound in Hydrocarbon-Fatty Acid Methyl Ester Blends: Experimental Investigation and Combining Rule Development 碳氢化合物-脂肪酸甲酯混合物中的声速:实验研究与组合规则的制定
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2024-08-22 DOI: 10.1021/acs.jced.4c0016410.1021/acs.jced.4c00164
Jean-Patrick Bazile, Djamel Nasri and Jean-Luc Daridon*, 
{"title":"Speed of Sound in Hydrocarbon-Fatty Acid Methyl Ester Blends: Experimental Investigation and Combining Rule Development","authors":"Jean-Patrick Bazile,&nbsp;Djamel Nasri and Jean-Luc Daridon*,&nbsp;","doi":"10.1021/acs.jced.4c0016410.1021/acs.jced.4c00164","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00164https://doi.org/10.1021/acs.jced.4c00164","url":null,"abstract":"<p >This paper presents a comprehensive investigation into predictive modeling of the speed of sound in hydrocarbon-fatty acid methyl ester blends. Experimental work was first conducted at <i>T</i> = 303.15 K in 48 binary systems comprising hydrocarbons from various families, including <i>n</i>-alkanes, <i>iso</i>-alkanes, naphthenes, and aromatics, combined with different fatty acid methyl esters (caprate, myristate, stearate, or oleate). From these measurements, a combining rule capable of predicting the speed of sound in such binary mixtures based on pure component data was proposed. Then, the study extended beyond traditional binary systems to encompass multicomponent mixtures. Finally, through extensive experimentations of the speed of sound as a function of temperature, the effect of temperature on the proposed combining rule parameter was established. The performance of the combining rule was validated against experimental data, revealing a mean deviation of only 0.2%.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 9","pages":"2949–2958 2949–2958"},"PeriodicalIF":2.0,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142166965","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
Determination and Correlation of the Solubility of D-Psicose in 15 Pure Solvents at Temperatures of 283.15 to 323.15 K 温度为 283.15 至 323.15 K 时 D-壁虎糖在 15 种纯溶剂中的溶解度测定及相关性分析
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2024-08-21 DOI: 10.1021/acs.jced.4c0030010.1021/acs.jced.4c00300
Yongpeng Mou, Yinhu Pan, Zhiying Pan, Yan Wang, Yixiang Wu, Shimin Fang, Shichao Du* and Fumin Xue*, 
{"title":"Determination and Correlation of the Solubility of D-Psicose in 15 Pure Solvents at Temperatures of 283.15 to 323.15 K","authors":"Yongpeng Mou,&nbsp;Yinhu Pan,&nbsp;Zhiying Pan,&nbsp;Yan Wang,&nbsp;Yixiang Wu,&nbsp;Shimin Fang,&nbsp;Shichao Du* and Fumin Xue*,&nbsp;","doi":"10.1021/acs.jced.4c0030010.1021/acs.jced.4c00300","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00300https://doi.org/10.1021/acs.jced.4c00300","url":null,"abstract":"<p >The solubility of <span>d</span>-psicose in 15 pure solvents, including methanol, ethanol, n-propanol, isopropanol, <i>n</i>-butanol, 2-butanol, n-amyl alcohol, <i>n</i>-hexyl alcohol, acetonitrile, ethyl formate, methyl acetate, ethyl acetate, butyl acetate, acetone, and 2-butanone, was determined by the gravimetric method in the temperature range of 283.15–323.15 K. The solubility of <span>d</span>-psicose was the highest in methanol and the lowest in acetonitrile. At the temperature of 298.15 K, the solubility of <span>d</span>-psicose in alcohol solvents is as follows: methanol &gt; ethanol &gt; isopropanol &gt; <i>n</i>-propanol &gt;2- butanol &gt; <i>n</i>-butanol &gt; <i>n</i>-amyl alcohol &gt; <i>n-</i>hexyl alcohol. The solubility in the esters is as follows: ethyl acetate &gt; ethyl formate &gt; methyl acetate &gt; butyl acetate. The solubility in ketone solvents is as follows: acetone &gt;2-butanone. The modified Apelblat model, <i>λh</i> model, nonrandom two-liquid (NRTL) model, and Van’t Hoff model were used to analyze the solubility data of <span>d</span>-psicose in 15 pure solvents. The solvent effect of <span>d</span>-psicose in the measured solvent was investigated by KAT-LSER model. The results show that hydrogen bond acidity and Hildebrand solubility parameters have important effects on the solubility of <span>d</span>-psicose. The thermodynamic properties of the mixing process were calculated according to the NRTL equation, which shows that the mixing process is spontaneous and entropy-driven.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 9","pages":"3217–3225 3217–3225"},"PeriodicalIF":2.0,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142167017","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
Experimental Measurements for Equilibrium Conditions of Carbon Dioxide Hydrate Mixtures with Each Additive of 2-Methoxyethyl Ether, 1,1,3,3-Tetramethylguanidine, 4-Methylmorpholine, 1-Ethyl-3-Methylimidazolium Chloride, Urea, and 1,3-Cyclohexanebis(methylamine) 二氧化碳水合物与 2-甲氧基乙醚、1,1,3,3-四甲基胍、4-甲基吗啉、1-乙基-3-甲基咪唑氯化物、尿素和 1,3-环己烷双甲胺各添加剂的平衡条件的实验测量结果
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2024-08-21 DOI: 10.1021/acs.jced.4c0028010.1021/acs.jced.4c00280
Yueh-Yun Lin, Cheng-Che Wu, Yang-Jung Lai, Chi-Hsiang Ho, Muoi Tang*, Jung-Chin Tsai, Chie-Shaan Su and Yan-Ping Chen*, 
{"title":"Experimental Measurements for Equilibrium Conditions of Carbon Dioxide Hydrate Mixtures with Each Additive of 2-Methoxyethyl Ether, 1,1,3,3-Tetramethylguanidine, 4-Methylmorpholine, 1-Ethyl-3-Methylimidazolium Chloride, Urea, and 1,3-Cyclohexanebis(methylamine)","authors":"Yueh-Yun Lin,&nbsp;Cheng-Che Wu,&nbsp;Yang-Jung Lai,&nbsp;Chi-Hsiang Ho,&nbsp;Muoi Tang*,&nbsp;Jung-Chin Tsai,&nbsp;Chie-Shaan Su and Yan-Ping Chen*,&nbsp;","doi":"10.1021/acs.jced.4c0028010.1021/acs.jced.4c00280","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00280https://doi.org/10.1021/acs.jced.4c00280","url":null,"abstract":"<p >Due to decarbonization issues, there is growing concern about greenhouse gases, especially carbon dioxide (CO<sub>2</sub>). Gas hydrate research is a potential solution to energy needs and CO<sub>2</sub> storage tasks. Naturally occurring methane hydrates provide natural gas availability, while CO<sub>2</sub> hydrates are also receiving widespread attention for carbon capture, storage, and pipeline flow assurance. This study measured the thermodynamic equilibrium temperatures and pressures at the dissociation points for CO<sub>2</sub> hydrate mixtures containing various additives. These results provide fundamental data on the thermodynamic phase boundaries of CO<sub>2</sub> hydrate mixtures where three phases of hydrate (H), liquid water (L<sub>w</sub>), and vapor (V) coexisted. The equilibrium conditions for CO<sub>2</sub> with pure water and various additives including 2-methoxyethyl ether (0.20 and 0.30 mass fractions), 1,1,3,3-tetramethylguanidine (0.20 and 0.30 mass fractions), 4-methylmorpholine (0.10 and 0.20 mass fractions), 1-ethyl-3-methylimidazolium chloride (0.10, 0.20, and 0.30 mass fractions), urea (0.10, 0.20, and 0.30 mass fractions), and 1,3-cyclohexanebis(methylamine) (0.10 and 0.20 mass fractions) were experimentally measured in the pressure range of 1.54–3.58 MPa using the isochoric and temperature cycling method. These additives all had an inhibition effect on the formation of CO<sub>2</sub> hydrates, and the maximum average inhibition effect of each additive on the equilibrium temperature ranged from 5 to 11 K. To simulate seawater conditions, equilibrium conditions for CO<sub>2</sub> hydrate mixtures with three of these additives are also reported. The Clausius–Clapeyron equation was used to estimate possible hydrate structures. The results show that the CO<sub>2</sub> hydrate mixtures exhibited possible sI structures after adding each additive in this study.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 9","pages":"3199–3209 3199–3209"},"PeriodicalIF":2.0,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142167053","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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