Article
Engineering, Chemical
Baudilio Coto, Inmaculada Suarez, Maria Jose Tenorio, Sandra Nieto, Nieves Alvarez, Jose Luis Pena
Summary: In this study, reduction of crude oil acidity through the use of ionic liquids (ILs) was investigated, showing up to 50% reduction in TAN under certain conditions. However, challenges such as increased IL acidity and decreased extraction efficiency were observed, impacting the feasibility of IL reuse. Modeling with COSMO-RS provided insights into IL characterization and the effects of temperature on TAN reduction.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Physical
Amir Sada Khan, Taleb Ibrahim, Noor Akbar, Mustafa Khamis, Ruqaiyyah Siddiqui, Paul Nancarrow, Farouq Sabri Mjalli, Naveed Ahmed Khan, Nabil Abdel Jabbar
Summary: In this study, the efficiency of three ionic liquids with a common cation trioctylammonium and different anions for removing phenol from aqueous solution was investigated. The [TOA][4-phenylbutanoate] ionic liquid showed the best performance and was further optimized for process parameters. The interaction modes between these ionic liquids and phenol were modeled, and their cytotoxicity towards human cells was found to be lower than commonly used alternatives.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Rima Biswas
Summary: The solubility of CO2 in different ionic liquids was studied using MD simulations and quantum calculations. The results showed that ILs containing [TF2N](-) anion had higher solubility for CO2. The Henry's law constants of CO2 in ILs were determined using the COSMO-RS model, and it was found that the constants decreased with increasing molar volume of ILs.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Physical
Amir Sada Khan, Taleb Hassan Ibrahim, Mustafa Khamis, Paul Nancarrow, Nabil Abdel Jabbar
Summary: This study compared the extraction behavior of ionic liquids containing the same anion [NTf2] and different alkyl chain length cations for removing phenol, finding that the performance order of ILs with the same alkyl chain length was pyrrolidinium > imidazolium > ammonium; Increasing the alkyl chain length of the imidazolium cation resulted in decreasing removal efficiency of phenol.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Review
Chemistry, Physical
Amir Sada Khan, Taleb Hassan Ibrahim, Zeeshan Rashid, Mustafa Khamis, Paul Nancarrow, Nabil Abdel Jabbar
Summary: Through COSMO-RS screening, efficient ionic liquids for phenolic compound removal were identified, with findings showing that anions, cations, alkyl chain length, and functional groups on cations have significant impacts on the process. General guidelines for the proper selection of ILs for phenolic compound extraction from aqueous solution were proposed based on the screening results.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Chenglong Zhang, Jin Wu, Ruixue Wang, En Ma, Liang Wu, Jianfeng Bai, Jingwei Wang
Summary: Ionic liquids are promising solvents for the absorption of volatile organic compounds. By studying the effects of different structural features on solubility, potential solvents can be identified and the relationship between various interaction energy parameters and solubility can be determined. The study provides a fundamental basis and practical data for the control and treatment of VOCs.
GREEN ENERGY & ENVIRONMENT
(2021)
Article
Engineering, Chemical
Di Zhao, Chen Liu, Yonggang Wang, Haiyong Zhang
Summary: In this study, ionic liquids were utilized to separate anthracene and carbazole, resulting in highly efficient solvents with improved purity of the refined compounds. The separation mechanism of anthracene and carbazole was also discussed in detail, showcasing the potential of ILs in chemical industry applications.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Physical
Gilles Van Eygen, Daan Marien, Anja Vananroye, Christian Clasen, Bart Van der Bruggen, Anita Buekenhoudt, Joao A. P. Coutinho, Patricia Luis
Summary: This study explores the use of in-situ product removal via supported liquid membranes (SLM) to improve the synthesis of chiral amines. A screening of 400 ionic liquids (ILs) using COSMO-RS led to the selection of 14 ILs, and their properties were compared experimentally and in simulations. Further liquid-liquid extraction (LLE) and membrane extraction (ME) tests identified [P6,6,6,14][N(Tf)2] as the most selective and stable IL for the process.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Energy & Fuels
Yu Chen, Chong Liu, Jingru Han, Jing Wang, Di Zhao, Ziyang Zhang, Zheng Li, Mingshuai Yang, Qing Zhang, Yuting Guo, Yixuan Zhang
Summary: By using cheap and green deep eutectic solvents (DESs) to dissolve the cathode of spent lithium-ion batteries (LIBs) and employing magnetic adsorbents for pollutant removal, a coupled system with high sustainability and low cost has been achieved. This work provides a novel and efficient strategy for achieving spent LIB recycling and subsequent pollutant removal.
Article
Chemistry, Physical
Sulafa Abdalmageed Saadaldeen Mohammed, Wan Zaireen Nisa Yahya, Mohamad Azmi Bustam, Md Golam Kibria, Asiah Nusaibah Masri, Nurul Diyana Mohd Kamonwel
Summary: Ionic liquids (ILs) as electrolytes have unique properties and have attracted attention. This study experimentally evaluated the reduction potentials of five ILs and investigated the parameters that affect their reduction stability. It was found that considering the molecular interaction is crucial for predicting the reduction stability, rather than solely relying on the individual energy levels of the cations or anions.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Congwen Qin, Hongshuai Gao, Xue Liu, Xinxin Li, Yanyan Xie, Yan Bai, Yi Nie
Summary: This study used COSMO-RS to predict the dissolution ability of 143 kinds of ILs for human hair, and screened out five-imidazole based ILs with strong dissolution ability. The effects of dissolution temperature, mass ratio, water content, and the recycle performance of ILs on the dissolution process were systematically studied. The structure of regenerated keratin was characterized and found to be similar to human hair.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Abobakr K. Ziyada, Abdelbagi Osman, Abdullah Ahmed Elbashir, Fahd Rajab, Abdul Majeed Khan, Mei Musa Ali Omar, Cecilia Devi Wilfred
Summary: In this study, a series of nitrile imidazolium-based ionic liquids were prepared and characterized, and their effects on CO2 solubility were investigated. The thermodynamic properties of solvation were also calculated.
Article
Chemistry, Physical
Md Abrar Siddiquee, Rajan Patel, Juhi Saraswat, Bibi Shaguftah Khatoon, Mehraj Ud Din Parray, Farooq Ahmad Wani, Mohammad Rizwan Khan, Rosa Busquets
Summary: The study aimed to investigate the physicochemical and biological behavior of ionic liquids with different counter ions in the presence of an antibacterial drug, ciprofloxacin. The spontaneous interaction between ILs and CIP, increase in ILs aggregates size in presence of CIP, and the improvement in antibacterial activity of CIP in the presence of imidazolium ILs were observed. The results highlight the importance of ILs in pharmaceutical industries.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Chemistry, Physical
Guohui Zhou, Kun Jiang, You Zhang, Zhenlei Wang, Xiaomin Liu
Summary: Ionic liquids (ILs) have been widely used but difficult to purify and recycle due to their hydrophilicity. This study calculated the free energy of water crossing ILs and found a linear relationship between surface tension and water content at the interface. The nonlinear change of surface tension with total water content was explained by investigating the interface structure with water content.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Engineering, Chemical
Zhixing Wu, Sensen Shi, Guoxiong Zhan, Fei Chang, Yinge Bai, Xiangping Zhang, Jeffery C. S. Wu, Shaojuan Zeng
Summary: Through multi-scale investigation and optimization using the COSMO-RS model, 1-ethyl-1-methylpiperidinium acetate was identified as the optimal IL for DCM absorption with excellent performance and the lowest operational cost among the studied cases.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Biochemical Research Methods
Jean-Baptiste Chagnoleau, Ines L. D. Ryan, Ryan Khedher, Joao AP Coutinho, Thomas Michel, Xavier Fernandez, Nicolas Papaiconomou
Summary: A study was conducted on ternary biphasic systems composed of heptane, 1-butanol or ethyl acetate, and type III or type V deep eutectic solvents based on levulinic acid and choline chloride or thymol. The binodal curves, densities, and phase compositions of the equilibrium phases were determined for seven systems. The partition coefficients of six natural compounds were measured in these systems. Based on the results, a system composed of heptane, 1-butanol, and the deep eutectic solvent choline chloride:levulinic acid at a molar ratio of 1:3 was selected for centrifugal partition chromatography and showed good separation of apigenin, coumarin, beta-ionone, and alpha-tocopherol.
JOURNAL OF CHROMATOGRAPHY A
(2023)
Article
Engineering, Chemical
Emanuel Capela, Jessica Bairos, Augusto Q. Pedro, Marcia C. Neves, M. Raquel Aires-Barros, Ana M. Azevedo, Joao A. P. Coutinho, Ana P. M. Tavares, Mara G. Freire
Summary: This work demonstrates that materials modified with ionic liquids (ILs) can be effectively used for the selective adsorption and purification of antibodies, such as IgG, from complex matrices. The developed strategy showed good purification results in various IgG-containing matrices and preserved the structural integrity and biological activity of IgG. This suggests that ILs have the potential to replace costly chromatographic columns currently used for IgG purification.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Henrique Bastos, Nicolas Schaeffer, Jennifer M. M. Pringle, Joao A. P. Coutinho, Cristina Pozo-Gonzalo
Summary: The study investigates the use of dilute HCl solutions in hydroxylated solvents for dissolving Co, Ni, and Mn oxides in spent lithium-ion batteries. The findings present a simple and greener alternative to current leaching processes, reducing acid consumption and enhancing dissolution efficiency.
Correction
Engineering, Chemical
Miguel Ayuso, Andre M. Palma, Marcos Larriba, Noemi Delgado-Mellado, Julian Garcia, Francisco Rodriguez, Joao A. P. Coutinho, A. P. Coutinho, Pedro J. Carvalho, Pablo Navarro
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Ana F. C. S. Rufino, Joana M. Bola, Joao A. . P. Coutinho, Francisca A. . E. Silva, Mara G. Freire, Emanuel Capela
Summary: Aqueous biphasic systems (ABS) have the potential to enhance separation processes by integrating multiple unit operations and operating under continuous mode. This study proposes the use of ionic liquids (ILs) as components of double-stimuli-responsive ABS, showing simultaneous responsiveness to temperature and pH. The findings inspire the development of customizable separation techniques, improving the performance and sustainability of separation processes.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Engineering, Environmental
Ana R. F. Carreira, Andre Nogueira, Anna P. S. Crema, Helena Passos, Nicolas Schaeffer, Joao A. P. Coutinho
Summary: Recycling spent lithium-ion batteries is crucial for resource recovery and environmental protection. An integrated process for the leaching and separation of metals from spent cathode powder has been developed. By using a hydrophobic deep eutectic solvent, the cathodes can be efficiently leached and specific metals can be precipitated simultaneously. The proposed leaching process can extract cobalt, manganese, and copper completely from the spent batteries, while only extracting a small amount of nickel. Nickel can be easily recovered with high purity through appropriate manipulation. This system shows better atom economy and provides a new mild approach for the simultaneous leaching and separation of metals from lithium-ion batteries.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Energy & Fuels
Matthieu Habrioux, Djamel Nasri, Joao A. P. Coutinho, Jean-Luc Daridon
Summary: This study presents experimental data on the sound velocities and densities of two biodiesel fuels, namely sunflower methyl ester and a blend of Palm, Rapeseed, and Soybean methyl esters. The measurements were conducted at pressures ranging from atmospheric to 200 MPa and temperatures from 293.15 to 393.15 K. The data obtained were compared with existing models to predict the density and sound velocity of biodiesels under high pressure based on their fatty acid ester composition.
Article
Engineering, Chemical
Sandra S. Silva, Dinis O. Abranches, Ana S. Pinto, Bruna P. Soares, Helena Passos, Ana M. Ferreira, Joao A. P. Coutinho
Summary: Improving the aqueous solubility of poorly soluble hydrophobic compounds is important in various industries. This study investigated the use of biobased solvents, such as γ-valerolactone (GVL) and ethyl lactate, to enhance the solubility of two model compounds (syringic acid and ferulic acid) in water. The results showed that GVL and other biobased solvents were effective in increasing the solubility of these compounds.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Engineering, Chemical
Thomas Brouwer, Emanuel A. Crespo, Antoon ten Kate, Joao A. P. Coutinho, Sascha R. A. Kersten, Gerrald Bargeman, Boelo Schuur
Summary: This study systematically assessed the feasibility of determining vapor-liquid equilibrium (VLE) data based on excess molar enthalpy (h(E)) results. Twelve cubic Equation of State (cEoS) models combined with eight mixing rules and the Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT) were evaluated. The results showed that the developed h(E)-cEoS-VLE methodology can accurately predict VLE data for systems with unavailable binary interaction parameters, and the h(E)-PC-SAFT-VLE model can accurately predict VLE data for highly nonideal and associating systems.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Engineering, Chemical
Filipe H. B. Sosa, Pedro J. Carvalho, Joao A. P. Coutinho
Summary: Ionic liquids (ILs) have great potential as solvents and catalysts in the chemical industry, but the lack of efficient and economically viable recycling and purification processes hinders their practical application. This study focuses on understanding the separation of ILs from aqueous solution using membranes, a widely used technique in industry.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Engineering, Chemical
Emanuel Capela, Ilaria Magnis, Ana F. C. S. Rufino, Mario A. Torres-Acosta, M. Raquel Aires-Barros, Joao A. P. Coutinho, Ana M. Azevedo, Francisca A e Silva, Mara G. Freire
Summary: This study proposes a cost-effective approach using a three-phase partitioning system with ionic liquids as adjuvants for the purification and recovery of IgG antibodies from complex biological matrices. Economic analysis shows that the addition of 1% ionic liquids can improve purity/recovery performance and reduce production costs.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Mariam Kholany, Nicolas Schaeffer, Ines P. E. Macario, Telma Veloso, Tania Caetano, Joana L. Pereira, Ana C. R. V. Dias, Joao A. P. Coutinho, Soinia P. M. Ventura
Summary: Haloarchaea, a class of marine microbial resources, can be a promising source of valuable compounds such as bacterioruberin. Natural and biocompatible hydrophobic eutectic solvents (HES) based on menthol and carboxylic acids were investigated for the extraction of bacterioruberin. The menthol and levulinic acid mixture showed the best results and proteins could be recovered by adding water to the extract, forming a protein-rich interfacial precipitate. The process intensification was achieved by reusing the eutectic phase over multiple extraction cycles, resulting in a bacterioruberin-rich extract.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Ines S. Cardoso, Filipe H. B. Sosa, Armando J. D. Silvestre, Anthony Robert, Mara G. Freire, Aminou Mohamadou
Summary: The use of biobased and bioactive compounds has led to the development of sustainable extraction and purification processes using ionic liquids. In this study, six novel analogues of glycine-betaine ILs (AGB-ILs) were investigated for their potential use in IL-based ABS. The synthesized ILs showed relatively low ecotoxicity and good thermal stability. The extraction efficiency of furfural using AGB-ILs-based ABS was found to be up to 98%, suggesting the potential of these novel ABS for separation of bioactive compounds.
SUSTAINABLE CHEMISTRY AND PHARMACY
(2023)
Article
Chemistry, Physical
Jean -Baptiste Chagnoleau, Nicolas Papaiconomou, Xavier Fernandez, Joao A. P. Coutinho
Summary: This study evaluates the potential of the conductor-like screening model for designing biphasic systems for natural compound separation. The model accurately predicts binodal curves and phases composition and shows excellent agreement with experimental data for partition coefficients of natural compounds. The model is able to capture the influence of changes in system composition on partition coefficients.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
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)