Journal of Chemical & Engineering Data最新文献_第9页

Algorithm (Procedure Variants) for the Calculation of Solubility Diagrams of Quasi-Simple Multicomponent Water–Electrolyte Systems 计算准简单多组分水-电解质体系溶解度图的算法（程序变体

IF 2.694 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-08-28 DOI: 10.1021/acs.jced.4c00307

Nikolay A. Charykov, Alexey V. Rumyantsev, Viktor A. Keskinov, Dmitriy G. Letenko, Marina V. Charykova, Mariia V. Keskinova

引用次数: 0

Algorithm (Procedure Variants) for the Calculation of Solubility Diagrams of Quasi-Simple Multicomponent Water–Electrolyte Systems 计算准简单多组分水-电解质体系溶解度图的算法（程序变体

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-08-28 DOI: 10.1021/acs.jced.4c0030710.1021/acs.jced.4c00307

Nikolay A. Charykov, Alexey V. Rumyantsev, Viktor A. Keskinov*, Dmitriy G. Letenko, Marina V. Charykova and Mariia V. Keskinova,

{"title":"Algorithm (Procedure Variants) for the Calculation of Solubility Diagrams of Quasi-Simple Multicomponent Water–Electrolyte Systems","authors":"Nikolay A. Charykov, Alexey V. Rumyantsev, Viktor A. Keskinov*, Dmitriy G. Letenko, Marina V. Charykova and Mariia V. Keskinova, ","doi":"10.1021/acs.jced.4c0030710.1021/acs.jced.4c00307","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00307https://doi.org/10.1021/acs.jced.4c00307","url":null,"abstract":"This paper is devoted to the consideration of isotherm–isobaric solubility diagrams of quasi-simple systems. Quasi-simple systems are multicomponent systems in which the lines (surfaces, hypersurfaces) of constancy solvent activity are characterized by a linear interdependence of the variables of the composition of liquid solutions. The specific type of dependence of the incomplete Gibbs potential on the composition variables for such systems is determined. A universal algorithm for the calculation of isotherm-isobaric solubility diagrams of these systems, independent of the valence type of the electrolyte, the number of components of the system, and the types of solid phases, which is also extended to systems with solid solutions formed, is presented. The results of nonmodel thermodynamic calculations of solubility diagrams are in convincing agreement with experimental data available in the literature.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4089–4097 4089–4097"},"PeriodicalIF":2.0,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640648","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 Equilibrium, Kinetics, and Column Breakthrough Data of Acetic Acid, Butyric Acid, and Lactic Acid on the IRN-78 Ion-Exchange Resin at Initial pH (∼3–7) and Temperature (25–55 °C) 初始 pH 值（∼3-7）和温度（25-55 °C）下 IRN-78 离子交换树脂对乙酸、丁酸和乳酸的吸附平衡、动力学和柱突破数据

IF 2.694 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-08-27 DOI: 10.1021/acs.jced.4c00184

Usman Hamid, Cheng-Ju Hsieh, Haoran Wu, Lauren Valentino, Meltem Urgun-Demirtas, Chau-Chyun Chen

{"title":"Adsorption Equilibrium, Kinetics, and Column Breakthrough Data of Acetic Acid, Butyric Acid, and Lactic Acid on the IRN-78 Ion-Exchange Resin at Initial pH (∼3–7) and Temperature (25–55 °C)","authors":"Usman Hamid, Cheng-Ju Hsieh, Haoran Wu, Lauren Valentino, Meltem Urgun-Demirtas, Chau-Chyun Chen","doi":"10.1021/acs.jced.4c00184","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00184","url":null,"abstract":"This work presents systematic aqueous-phase adsorption equilibrium, kinetics, and column breakthrough measurements with three key biointermediates that are common compounds in many bioprocesses. Adsorption equilibrium experiments were carried out with acetic acid, butyric acid, and lactic acid on a commercial ion-exchange resin, Amberlite IRN-78, at wide ranges of acid concentration (8–500 mmol/L), initial pH (∼3–7), and temperature (25–55 °C), simulating the effluent characteristics from different fermenter operations. The kinetics and column breakthrough experiments were conducted at an initial pH of 6 and a concentration of 200 mmol/L. The equilibrium study shows a higher loading at the initial pH < pKa and a lower loading at the initial pH > pKa. Overall removal varies between 16 and 99% depending on the initial pH, temperature, and organic acid concentration and type. The study further indicates monolayer adsorption at the equilibrium pH > 10 and multilayer adsorption at the equilibrium pH < 6. The thermodynamic modeling of adsorption isotherm data was carried out using Langmuir and Freundlich isotherms. IRN-78 presents fast adsorption kinetics as the maximum loading was attained in ≤10 min and nearly the same breakthrough time for all three organic acids involved in this study.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"160 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188018","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 2.694 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 ([C10MIm][Br]) and l-leucine/glycyl-l-leucine was conducted at an experimental pressure of p = 0.1 MPa and a temperature that varied from 288.15 to 318.15 K. The density and speed of sound for mixtures of l-leucine and glycyl-l-leucine with water and [C10MIm][Br] were measured. Through the correlation of the measured parameters using established relationships, the partial molar parameters, such as apparent molar volumes (Vϕ) and apparent molar isentropic compression (Kϕ,S), have been calculated. Furthermore, the apparent molar isobaric expansion (ϕE0) 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

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, Pamita Awasthi*, Neetika Kumari, Indra Bahadur*, Faruq Mohammad and Mwadham M. Kabanda, ","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":"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 ([C10MIm][Br]) and l-leucine/glycyl-l-leucine was conducted at an experimental pressure of p = 0.1 MPa and a temperature that varied from 288.15 to 318.15 K. The density and speed of sound for mixtures of l-leucine and glycyl-l-leucine with water and [C10MIm][Br] were measured. Through the correlation of the measured parameters using established relationships, the partial molar parameters, such as apparent molar volumes (Vϕ) and apparent molar isentropic compression (Kϕ,S), have been calculated. Furthermore, the apparent molar isobaric expansion (ϕE0) 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":"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

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

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 (CH4), nitrogen (N2), 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 CH4/N2 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 CH4 and N2 adsorption, with Cr and O atoms also exerting notable effects. (2) Density distribution analysis reveals CH4’s preference for large and medium cages, while N2 is evenly distributed along pentagonal and triangular window edges and small tetrahedral cages. (3) Calculations of self-diffusion and diffusion activation energies suggest N2’s higher mobility within MIL-101 compared to CH4. (4) In the binary mixture, the existence of CH4 can decrease the diffusion coefficient of N2. 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, Djamel Nasri and Jean-Luc Daridon*, ","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":"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 T = 303.15 K in 48 binary systems comprising hydrocarbons from various families, including n-alkanes, iso-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":"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, Yinhu Pan, Zhiying Pan, Yan Wang, Yixiang Wu, Shimin Fang, Shichao Du* and Fumin Xue*, ","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":"The solubility of d-psicose in 15 pure solvents, including methanol, ethanol, n-propanol, isopropanol, n-butanol, 2-butanol, n-amyl alcohol, n-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 d-psicose was the highest in methanol and the lowest in acetonitrile. At the temperature of 298.15 K, the solubility of d-psicose in alcohol solvents is as follows: methanol > ethanol > isopropanol > n-propanol >2- butanol > n-butanol > n-amyl alcohol > n-hexyl alcohol. The solubility in the esters is as follows: ethyl acetate > ethyl formate > methyl acetate > butyl acetate. The solubility in ketone solvents is as follows: acetone >2-butanone. The modified Apelblat model, λh model, nonrandom two-liquid (NRTL) model, and Van’t Hoff model were used to analyze the solubility data of d-psicose in 15 pure solvents. The solvent effect of d-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 d-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.","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