Article
Chemistry, Physical
Qingshan Liu, Jiamin Chu, Xiaoxi Yang, Yulu Huang, Mingxing Zhao, Qige Zheng, Yanxia Qi
Summary: The densities of two functionalized ionic liquids with different ether solvents were measured, and apparent molar volumes were calculated at diluted concentrations. The effects of ether and methyl groups on the density and apparent molar volume were discussed, and the RRM equation was used for fitting. The infinite dilution apparent molar volumes, limiting apparent molar expansibility, and thermal expansion coefficients were obtained and discussed.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Zhixia Wang, Hang Song
Summary: This study investigates the application of TEMPO-based ionic liquids in extracting natural compounds. The synthesized and characterized TEMPO-based functional ionic liquids (FTILs) show that with an increase in the hydrophobic side chain length, the interaction between FTILs and solvent decreases while the interaction between FTILs ions increases.
Article
Chemistry, Physical
Babak Karimi, Bahareh Ghaffari, Hojatollah Vali
Summary: The study successfully prepared a highly water-dispersible/magnetically separable multi-functional catalyst system by incorporating TEMPO and an imidazolium bromide bearing TEG groups into the Fe3O4@SiO2 core-shell structure. The catalyst showed excellent performance in alcohol oxidation with strong synergistic effect between functionalized components, dual-adjustable selectivity, and recyclability through a double-separation strategy.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Article
Automation & Control Systems
Dingchao Fan, Wenguang Zhu, Yusen Chen, Ke Xue, Tianxiong Liu, Peizhe Cui, Jianguang Qi, Zhaoyou Zhu, Yinglong Wang
Summary: In this study, deep learning models were used to predict the infinite dilution activity coefficient for ionic liquid-solute systems. The models were constructed using a large dataset and parameters were optimized using Bayesian optimization algorithm and cross validation. The results showed a high agreement between the predicted values and experimental values.
ENGINEERING APPLICATIONS OF ARTIFICIAL INTELLIGENCE
(2023)
Review
Biochemistry & Molecular Biology
Sergey P. Verevkin
Summary: The proposed method for assessing the enthalpies of vaporization of ionic liquids at 298.15 K is based on activity coefficients of volatile organic solutes in specific ionic liquids, which contain the imidazolium cation.
Article
Thermodynamics
Shuyi Wang, Xiaoyi Fu, Jingqi Wang, Yangyang Liu, Mingxing Zhao, Yanxia Qi, Qingshan Liu, Qige Zheng
Summary: Different groups such as methylene and methyl have important effects on the interaction between molecules in solution. The study investigated the impact of IL cations and organic solvents on apparent molar volume, infinite dilution apparent molar volume, limiting apparent molar expansibility, and thermal expansibility coefficient. Results showed variations in these properties based on the different structures of IL cations and organic solvents.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2022)
Article
Chemistry, Physical
Ncomeka Mgxadeni, Oarabile Mmelesi, Bakusele Kabane, Indra Bahadur
Summary: Deep eutectic solvents (DESs) are cost-effective and easy-to-prepare solvents that play a crucial role in designing separation processes. This study utilized gas liquid chromatography technique (GLC) to determine the activity coefficients of 34 organic solutes in two DESs based on zinc chloride. The results showed that the DESs had high selectivity values for difficult separation systems, such as benzene/ethanol and cyclohexane/ethanol, making them suitable as extraction solvents.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
Yuqi Wang, Linxue Yan, Hua Li, Long Li, Yafei Guo, Tianlong Deng
Summary: This study measured the dilution enthalpies of the binary systems (LiBO2 + H2O) and (LiB5O8 + H2O) at 308.15 K and 0.1 MPa using a microcalorimeter. The apparent molar enthalpies and Pitzer single electrolyte parameters at 308.15 K were determined for the first time based on the Pitzer theory of electrolytes by fitting the experimental data. The calculated apparent molar enthalpies of LiBO2 and LiB5O8 aqueous solution using the Pitzer ion-interaction model were in good agreement with the experimental values, demonstrating the high reliability of this study.
THERMOCHIMICA ACTA
(2023)
Article
Engineering, Chemical
Dawei Fang, Li Li, Jialin Miao, Peizhen Gao, Yuxin Zhang, Mei Hong, Jin Liu, Jie Wei
Summary: This study synthesized and characterized three ionic liquids and investigated their properties in binary systems with acetonitrile. The results indicate strong interactions, mainly ion-dipole interactions, between the ionic liquids and acetonitrile. The physical properties such as thermal expansion coefficient, excess molar volumes, and refractive index deviations were calculated and analyzed using the Redlich-Kister equation.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2022)
Article
Chemistry, Physical
Xiaoyi Fu, Shuyi Wang, Yulu Huang, Xiaoxi Yang, Qingshan Liu, Qige Zheng
Summary: The study measured the densities of six diluents at different molalities, discussing the influence of different ionic liquids and solvents on density and apparent molar volume. The interactions of ion-ion and ion-solvent were analyzed, as well as the structure making or breaking for IL in solvent.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Wan Ren, Song Fan, Peng Changjun, Liu Honglai
Summary: The group contribution method (GCM) was established to predict the infinite dilution molar conductivity model of unconventional cations, providing insights into the influence of different groups on the conductivity and the relationship between temperature and conductivity. The results showed that GCM accurately predicted the molar conductivity with a low average absolute relative deviation, proving to be a simple and reliable method for studying unconventional ions.
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
(2021)
Article
Multidisciplinary Sciences
Lindokuhle Manyoni, Gan Redhi
Summary: The present study measures the infinite dilution activity coefficient for 32 solutes in a deep eutectic solvent using gas liquid chromatography. The obtained thermodynamical data is useful for solvent selection in industrial applications.
Article
Thermodynamics
Jingli Han, Manxing Li, Haobing Wang, Yingying Zhang, Junfeng Tian, Xuzhao Yang
Summary: This work studied the densities and viscosities of binary mixtures of 1-ethyl-2,3-dimethylimidazolium tetrafluoroborate [EDMIM][BF4] with methanol, acetonitrile, and acetone. Volumetric properties were calculated and empirical linear formula, Pitzer model, and Erying dynamic equation were used for correlation analysis. The COSMO-RS model was also adopted to analyze the molecular-level interaction mechanism.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Article
Thermodynamics
Kaikai Li, Fei Chang, Sensen Shi, Chongyang Jiang, Yinge Bai, Haifeng Dong, Xianghai Meng, Jeffery C. S. Wu, Xiangping Zhang
Summary: Ionic liquids (ILs) have shown great potential as solvents for recovering dichloromethane (DCM) from waste gasses. This study establishes a new model based on ionic fragments contribution (IFC) and gradient boosting regressor (GBR) algorithm to accurately predict the infinite dilution activity coefficient (gamma infinity) of DCM in ILs. The model demonstrates excellent generalization capability and provides important data for developing new technologies using ILs for DCM absorption and desorption.
FLUID PHASE EQUILIBRIA
(2023)
Article
Thermodynamics
Xueqin Yang, Qiang Wang, Jing Li, Nuerbiya Yalikun, Liang Xu, Zhen Ding
Summary: In this study, the activity coefficients at infinite dilution (gamma infinity 12) were measured for 27 solutes in the tetraethylammonium chloride + ethylene glycol deep eutectic solvent (DES) system using inverse gas chromatography (IGC) method. The measured gamma infinity 12 values were then used to determine the thermodynamic functions and to calculate the selectivity and capacity for six extraction problems. The results showed that the DES studied has potential applications in the separation of cyclohexane/ethanol and heptane/thiophene systems. The solubility and compatibility of DES with organic probes were also evaluated, revealing that alcohols exhibited the best solubility in the tested DES. Additionally, the Hildebrand solubility parameters were calculated for the tested DES, indicating a decrease in value with increasing temperature.
FLUID PHASE EQUILIBRIA
(2023)
Article
Thermodynamics
Haolei Yang, Xiaoqiang Bian, Lianguo Wang
Summary: A new association model, CPA-MHV1, combining the SRK equation of state with the CPA equation based on Michelsen's improved Huron-Vidal mixing rule, is developed. The model is used to investigate the vapor-liquid equilibrium of binary mixtures involving CH4, CO2, and H2O, as well as ternary mixtures containing NaCl. The results show that considering the solvation between CO2 and H2O yields the best performance, while CH4 with a pseudo-association scheme has the highest comprehensive prediction performance.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Vikas K. Sinha, Atanu K. Metya, Chandan K. Das
Summary: In this study, the solid-liquid coexistence curve for water was developed using coarse-grained mW and machine-learned ML-BOP water models. The ML-BOP model exhibited lower densities, a broader density-temperature hysteresis loop, and higher free energy compared to the mW model. The pressure dependence fusion curve for both models aligned with previous literature. This analysis demonstrates that the free energy method accurately captures the solid-liquid transformation and the thermodynamic melting point of water.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Curtis Hays Whitson
Summary: This article tells the story of an extraordinary individual who made numerous and valued contributions, portrayed through a few images and short stories.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Joe Hajjar, Sabine Enders
Summary: A generalized theoretical framework is introduced for multicomponent reactive nonuniform systems, combining the modified and generalized Cahn-Hilliard equation with a chemical kinetics model. The framework allows for the modelling and investigation of the combined reaction and diffusion in reactive liquid-liquid systems. It is found that for reacting mixtures with much smaller reaction rates than diffusion rates, the mixture will remain in phase equilibrium upon reaction and the interfacial chemical reaction will not affect the overall system dynamics, which are only influenced by the kinetics of the bulk phases.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Keycianne da Cruz Silva, Leticia Daniela de Souza, Vinicius Azevedo Gomes, Leandro Rodrigues de Lemos
Summary: Phase diagrams of four aqueous two-phase systems were determined experimentally, and conclusions were drawn regarding the effect of temperature on system enthalpy change and the influence of macromolecules on phase separation.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Yuanqing Wu, Shuyu Sun
Summary: The sparse-grid guided PINN training method improves the accuracy of the PINN surrogate model by rearranging collocation points and reduces the training time complexity. Experimental results demonstrate its clear advantages in terms of convergence, stability, and accuracy.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Peter Englezos
Summary: This article discusses the research progress and challenges in the field of canonical clathrate or gas hydrate phase equilibria, as well as the application of computational methods and models. It also explores the potential of machine learning techniques in hydrate and thermodynamic calculations.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Ying-Chieh Hung, Shao-Wei Su, Jia-Wei Yan, Gui-Bing Hong
Summary: In this study, VLE data for five binary systems were measured and successfully correlated using models. The predictive models were used to predict the binary VLE phase diagram and explain the mechanism of separation efficiency. The strength of electrostatic interactions and temperature-dependent separation behavior were determined through the analysis of molecular surface charge distribution.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Matevz Turk, Tomaz Urbic
Summary: By molecular dynamics and Monte Carlo simulations, this study determined the regions and hierarchy of anomalies in a purely repulsive core-softened system. It was found that in two dimensional systems, a size of 100 particles is sufficient for obtaining accurate details.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Adnan Jaradat, Rakan Al-Salman, Abdalla Obeidat
Summary: The vapor-liquid equilibrium of six primary alcohols were studied using molecular dynamics simulations and compared with experimental results. The study found that neglecting the Lennard-Jones interaction significantly reduced the critical temperature values and determining the critical temperature using surface tension gave more accurate results. The TraPPE-UA potential field showed good accuracy in predicting the critical temperature.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Michele Valsecchi, Amparo Galindo, George Jackson
Summary: The thermodynamic properties of aqueous mixtures of polyethylene glycol (PEG) are described using the SAFT-gamma Mie group-contribution equation of state. The model successfully predicts the miscibility gaps in a temperature range and shows good agreement with experimental results.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Roman Tomaschitz
Summary: Analytic closed-form expressions for the liquid and vapor saturation densities defining the coexistence curve are obtained. The coexistence curves of nitrogen, ethene, and sulfur hexafluoride are derived using high-precision data, and the critical power-law scaling of the order parameter and coexistence-curve diameter is examined. The Log-Log slopes of various quantities are used to determine the ideal power-law scaling regime and illustrate the slope evolution in the subcritical regime.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Nivaar Brijmohan, Kuveneshan Moodley, Caleb Narasigadu
Summary: An artificial neural network-based QSPR model was developed to estimate binary interaction parameters for the temperature-dependant form of the NRTL model. This model serves as a supplement to overcome limitations of group contribution methods in solvent screening and has been proven to be effective in improving the robustness of the screening process.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Marco Campestrini, Paolo Stringari, Salem Hoceini
Summary: In this paper, the solubility of benzene in different phases of methane was predicted using the GERG-2008 equation of state and the Gibbs free energy equation. The obtained results were in good agreement with experimental data and emphasized the significance of accurately representing the density of the fluid phase for predicting the solubility of solids in fluids.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
Summary: This paper discusses theoretical considerations on electrolyte thermodynamic models for single and mixed solvent solutions. The authors find that there is no consensus among researchers on many fundamental issues in this field. They point out the need to convert electrolyte terms to the framework of the physical model and emphasize the importance of the Born term for liquid-liquid equilibrium calculations.
FLUID PHASE EQUILIBRIA
(2024)
