Article
Biochemistry & Molecular Biology
Emilia Furia, Amerigo Beneduci, Luana Malacaria, Alessia Fazio, Chiara La Torre, Pierluigi Plastina
Summary: In this study, the solubility of various acids was determined under different conditions, showing higher solubility in water compared to ionic media. The activity coefficients of neutral species were calculated from the data, providing important information for modeling equilibrium constants with ionic strength. Results obtained can be useful for further studies on complex formation equilibria between ligands and bioavailable metal cations.
Article
Biochemistry & Molecular Biology
Yongshun Song, Jing Zhan, Minyue Li, Hongwei Zhao, Guosheng Shi, Minghong Wu, Haiping Fang
Summary: In this study, the effect of cation-pi interaction between histidine and zinc ions and copper ions on the water affinity of histidine was investigated. It was theoretically shown that the cation-pi interaction can enhance the water affinity of histidine, which was experimentally demonstrated by the increased solubility of histidine in zinc chloride and copper chloride solutions. The existence of cation-pi interaction was further confirmed by fluorescence, UV spectroscopy, and NMR experiments. These findings are of great importance for the bioavailability of aromatic drugs and provide new insights into the physiological functions of transition metal ions.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Anilkumar Gunnam, Ashwini K. Nangia
Summary: The study focuses on enhancing the physicochemical properties of curcumin by utilizing basic amino acids and their derivatives, resulting in a significant improvement in its solubility and dissolution in a 40% ethanol-water solution. This approach opens up new possibilities for the application of curcumin in medical supplements.
Article
Engineering, Chemical
Andrey Gordeev, Boris G. Ershov
Summary: The study proposes a new expression for the Weisenberger-Schumpe gas solubility model in electrolyte solutions and analyzes experimental data to develop a more accurate K-S calculation model. It suggests that the effect of dissolving gas type on K-S depends on the magnitude of this constant.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Physical
Avishek Saha, Kalachand Mahali, Simanta Kundu, A. M. A. Henaish, Jahangeer Ahmed, A. H. S. Rana, Sanjay Roy
Summary: This article describes the solubility etiquette of L-histidine, an important amino acid, in chloro aqueous solutions of alkali metals (Na, K) under equilibrium saturated conditions. The study discusses the interaction modes occurring during solvation and the influence of solvent molecules on L-histidine. The experimental results show that L-histidine has higher solubility in an aqueous KCl solution compared to a NaCl solution, and the solubility decreases with increasing electrolyte concentrations due to the salting-out effect. Additionally, the solubility of the amino acid increases with rising temperature in both electrolyte solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemistry & Molecular Biology
Xueqi Shi, Haixiong Liu, Aqiang Chu, Meng Yang, Jing Fang, Shuo Yi, Chuanyu Chen, Hao Li
Summary: The study focuses on the downstream separation of acetoin from microbial fermentation broths using salting-out method with high-solubility potassium salts. The recovery of acetoin was significantly improved under optimized conditions, showing potential for industrial application due to the stability, low cost and non-toxicity of the inorganic salts used in the process.
PROCESS BIOCHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
David Reber, Jonathan R. Thurston, Maximilian Becker, Gregory F. Pach, Marc E. Wagoner, Brian H. Robb, Scott E. Waters, Michael P. Marshak
Summary: The solubilizing effect of urea on metal-organic complexes chelated by aminopolycarboxylate ligands enhances the solubility of these materials and improves the electrochemical performance of aqueous redox flow batteries. This study demonstrates the potential of urea as a cost-effective approach to increase anolyte capacities and achieve high Coulombic and voltage efficiencies in flow batteries.
APPLIED MATERIALS TODAY
(2022)
Article
Chemistry, Organic
Romain Carpentier, Simon Lambert, Emilio Brunetti, Ivan Jabin, Kristin Barti
Summary: This study demonstrates that the straightforward self-assembly process used for encapsulating artificial receptors in micelles is an efficient strategy for developing water-soluble nanosized supramolecular recognition systems.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Food Science & Technology
Katarzyna Felisiak, Mariusz Szymczak
Summary: In this study, capillary electrophoresis method was used to determine the ripening rates of salted herring fillets, and the most precise indicators were chosen based on amino acid analysis. The results obtained may be suitable for fast monitoring of the salted herring ripening process in industry.
Article
Chemistry, Physical
Kazem Lakzian, Hossein Jalaei Salmani
Summary: Amino acids are important biological components that form zwitterions in water, with practical applications in aqueous solutions. Understanding the thermodynamic behavior of amino acid solutions is crucial for modeling and optimizing processes. This study investigates the contributions of different interactions in amino acid solutions and proposes a thermodynamic model that considers these interactions for accurate predictions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Baochuan Wang, Xun Li, Yiwan Wang, Xianxian Mao, Xiaojian Wang
Summary: An azido pyridoxal derivative (PLAA) has been developed as a protein azidolation reagent with selectivity towards N-terminal glycine. It successfully modifies small peptides, natural proteins, and lab-expressed proteins under mild conditions, providing a unique method for post-synthesis site-specific azidolation of a peptide or protein.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Justus Kuemper, Jerome Meyers, Rebecca Sebers, Nils Kurig, Regina Palkovits
Summary: Acrylonitrile is an important industrial chemical produced by the SOHIO process using fossil resources. To achieve sustainable production, a new route using biogenic substrates and electrolysis is proposed. The electrochemical synthesis of green acrylonitrile using d,l-glutamic acid as a substrate is achieved through electro-oxidative decarboxylation and non-Kolbe electrolysis, resulting in a two-step process with a maximum yield of 41.1%.
Article
Chemistry, Analytical
Fu Wan, Cong Zhou, Afang Liu, Tiantai Kang, Pengcheng Liao, Shuping Liu, Shihui Si
Summary: Biological fermentation is an environmentally friendly method for producing 2,3-Butanediol (BDO), a potential alternative fuel. However, the extraction of BDO from the fermentation process is challenging and costly. In this study, nine acidic deep eutectic solvents (ADES) were used to create a salting-out liquid-liquid extraction system to separate BDO from aqueous solutions. The parameters affecting the extraction process were investigated, and under optimal conditions, a high extraction efficiency of over 92% was achieved. Additionally, the deep eutectic solvent was successfully recycled through pH adjustment, providing a sustainable and green method for BDO extraction.
MICROCHEMICAL JOURNAL
(2023)
Article
Chemistry, Applied
Peng Liao, Xianzhe Yu, Cailing Fan, Binjie Zhang, Jiarong Huang, Yadong Wu, Gengyu Du, Qinxi Dong, Chaoyuan Zeng
Summary: A novel fluorescent probe (R)-3 based on BINOL was synthesized and it could selectively detect Arg and Lys by complexing with zinc ions. The detection limit for D-/L-Arg was 60 nM and 123 nM, respectively, and the detection limit for Lys was 53 nM. Mechanistic studies revealed that the chemoselectivity comes from the selective 1,4-Michael addition to the acrylate group of the probe. A test strip for rapid and visual detection of Arg was prepared.
Article
Chemistry, Physical
Jean-Pierre Mbakidi, Florica Lazar, Luc Marchal, Eric Leroy, Sandrine Bouquillon
Summary: Paramylon is a water insoluble linear glucan produced by Euglena gracilis microalgae. It has a stable triple helix conformation and high crystallinity due to its macromolecular structure containing only b(1-3) linkages. The solubility of paramylon was evaluated using eco-friendly ionic liquids as solvents, and the structure and thermal properties of the biopolymer before and after solubilization and regeneration were discussed. (C) 2022 Elsevier B.V. All rights reserved.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Bruno Zezere, Ines Portugal, Carlos M. Silva, Jose R. B. Gomes
Summary: This study computed the tracer diffusion coefficients of six ketones and six aldehydes in liquid ethanol using molecular dynamics simulations. The calculated results showed good agreement with experimental data, and the influence of solute size and temperature on diffusion coefficients was accurately simulated. A temperature-based correction was introduced to improve the predictive accuracy.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Review
Multidisciplinary Sciences
Marta Bordonhos, Tiago L. P. Galvao, Jose R. B. Gomes, Jose D. Gouveia, Miguel Jorge, Mirtha A. O. Lourenco, Jose M. Pereira, German Perez-Sanchez, Moises L. Pinto, Carlos M. Silva, Joao Tedim, Bruno Zezere
Summary: This article presents an overview of a collaborative research effort on computational approaches to understand materials and tools at different length and time scales. It introduces various techniques and models used in the study, as well as recent computational case studies focusing on material synthesis, interpretation of experimental results, prediction of material properties, and material selection for specific applications.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Engineering, Chemical
Sergio M. Vilas-Boas, Isabella W. Cordova, Dinis O. Abranches, Joao A. . P. Coutinho, Olga Ferreira, Simao P. Pinho
Summary: In this study, the Abraham and NRTL-SAC semi-predictive models were used to represent the solubility of different solutes in water and organic solvents. The models were calibrated using measured and literature data, and their predictive capabilities were tested on independent solvents. The results showed that NRTL-SAC performed better in the correlation/prediction approach, while COSMO-RS could produce satisfactory predictions even without experimental data.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Engineering, Chemical
Sergio M. Vilas-Boas, Aline Zambom Coelho, Monia A. R. Martins, Joao A. P. Coutinho, Olga Ferreira, Simao P. Pinho
Summary: In this study, the potential use of ionic liquids (ILs) and their mixtures as separation agents in the fractionation of essential oils was investigated. Experimental and modeling approaches showed that chloride-based ILs are effective in fractionating essential oils containing hydrogen-bond donor monoterpenoids.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Engineering, Chemical
Goncalo M. C. Silva, German Perez-Sanchez, Diego A. Pantano, Sophie Loehle, Joao A. P. Coutinho
Summary: In this study, the SAFT-gamma-Mie equation of state was used to develop coarse-grained molecular models for describing micellization phenomena in a top-down approach. Polyethylene oxide (PEO)/polypropylene oxide (PPO) triblock copolymers in aqueous solutions were selected as the case study. The model was successfully fitted to reproduce the thermophysical properties and liquid-liquid phase diagrams of PEO/PPO oligomers and their mixtures with water. Molecular dynamics simulations showed the formation of spherical micelles with star-shaped or flower-shaped morphology at low concentrations, and the formation of larger micelles or aggregates at higher concentrations.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
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
J. D. Gouveia, J. R. B. Gomes
Summary: Using density functional theory calculations, the suitability of Ti2C MXene with various surface terminations for adsorbing 12 flue gas molecules is investigated. The results show that stronger adsorption is associated with more charge transfer. Different surface terminations have different effects on the adsorbates, with Ti2CO2 and Ti2CS2 selectively chemisorbing NH3 and NO, respectively.
MATERIALS TODAY CHEMISTRY
(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
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, Physical
Jose D. Gouveia, Henrique Rocha, Jose R. B. Gomes
Summary: MXenes are proposed as efficient catalysts for N2 dissociation. By depositing one atom of a transition metal element on the Ti2C MXene surface, the catalytic potential of the MXene can be further improved as a single-atom catalyst. This reduces the energy required for breaking the triple bond in N2 and may impact the nitrogen-to-ammonia process.
MOLECULAR CATALYSIS
(2023)
Review
Chemistry, Multidisciplinary
Ana R. F. Carreira, Helena Passos, Joao A. P. Coutinho
Summary: The widespread presence of metals in water bodies has driven the development of platforms for their removal and recovery. Biosorption, specifically using algae, has emerged as a sustainable and cost-effective method for metal removal from wastewater. However, there are still gaps in the research, such as limited studies in natural wastewater and a lack of consideration for ion and metal competition. This study explores the application of non-living algae for metal recovery and compares their sorption capacity with other wastewater matrices, as well as evaluating the cost performance compared to commercial and waste-based sorbents.
Article
Chemistry, Multidisciplinary
Abaynesh Yihdego Gebreyohannes, Sandra L. L. Aristizabal, Liliana Silva, Eyad A. A. Qasem, Stefan Chisca, Lakshmeesha Upadhyaya, Daniyah Althobaiti, Joao A. P. Coutinho, Suzana P. P. Nunes
Summary: Membrane technology is a sustainable process of molecular separation with lower energy consumption. Currently, most membranes are made from petroleum-based polymers and organic solvents, which are not environmentally friendly. We propose a sustainable membrane fabrication method using lignin dissolved in a green deep eutectic solvent. The resulting membrane has the desired molecular weight cut-off for applications in the pharmaceutical and chemical industries.
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)