Article
Chemistry, Physical
Nan He, Qicheng Chen, Jing Fan, Fenhong Song, Nanhang Dong
Summary: In this study, the structure and properties of DESs synthesized by different molar ratios of betaine and 1,2-propanediol were investigated using DFT and MD simulation. The results confirmed the importance of the relationship between betaine and 1,2-propanediol in the formation of stable DESs. The analysis of hydrogen bonds suggested that the electrostatic interaction between the oxygen atoms of betaine and hydrogen atoms from the hydroxyl groups of 1,2-propanediol played a major role in the stability of DESs. Additionally, increasing the content of 1,2-propanediol weakened the hydrogen bond between betaine and 1,2-propanediol, and strengthened the hydrogen bond between 1,2-propanediol molecules. The viscosity of DESs was mainly determined by the interaction between betaine and 1,2-propanediol.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Jennifer Noro, Joana Cabo, David S. Freitas, Catarina S. Roque, Mariana de Castro, Artur Cavaco-Paulo, Carla Silva
Summary: In this study, three deep eutectic mixtures (DES) were used as mediums to synthesize glucose laurate and glucose acetate. Lipases from Aspergillus oryzae (LAO), Candida rugosa (LCR), and porcine pancreas (LPP) were employed as catalysts. The results showed that DES did not deactivate the lipases when used as medium. For transesterification reactions, combining LAO or LCR with DES 3 resulted in efficient production of glucose laurate, while LPP performed best in DES 2 for glucose acetate synthesis. Substituting vinyl laurate with vinyl acetate led to different behaviors, with LCR and LPP showing better catalytic activity in DES 1 for glucose acetate production. LAO had lower activity, with only around 40% product yield in DES 3. These findings highlight the potential of biocatalysis combined with greener solvents for the synthesis of differentiated sugar fatty acid esters.
Article
Chemistry, Physical
Sara Rozas, Noor Alomari, Mert Atilhan, Santiago Aparicio
Summary: This study analyzed deep eutectic solvents based on cineole as hydrogen bond acceptors and organic acids as hydrogen bond donors using theoretical approaches. The research quantified the nature, strength, and extension of hydrogen bonding in these solvents and explored their fluid properties with density functional theory and molecular dynamics simulations. The results highlighted the environmentally friendly nature of these deep eutectic solvents and demonstrated the suitability of cineole for sustainable material development.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Alberto Gutierrez, Sara Rozas, Pablo Hernando, Rafael Alcalde, Mert Atilhan, Santiago Aparicio
Summary: The properties and behavior of tetraoctylammonium chloride: decanoic acid mixture were studied using molecular modeling. The biological impact and interaction with lipid bilayers were analyzed through docking studies. Hydrogen bonding and structural characteristics of the fluid were examined using quantum chemistry and classical molecular dynamics simulations.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
Jing Fan, Dazhi Gao, Fenhong Song
Summary: Deep eutectic solvents (DESs) have been widely used in metal electrochemical deposition, biomass catalysis, and material synthesis due to their advantages of greenness, low cost, good biocompatibility and biodegradability. In this study, eight DESs were prepared using choline chloride as the hydrogen bond acceptor and glycerol, polyethylene glycol 600, lactic acid, and o-cresol as the hydrogen bond donor. The specific heat capacity system was established and verified, and the densities and specific heat capacities of the DESs were measured. The experimental results provide support for the scale utilization of DESs.
CASE STUDIES IN THERMAL ENGINEERING
(2023)
Article
Engineering, Environmental
Pedro Villarim, Eric Genty, Jaouad Zemmouri, Sophie Fourmentin
Summary: This study evaluates and compares the efficiency of hydrophobic deep eutectic solvents (DESs) and conventional absorbents for the absorption of volatile organic compounds (VOCs) in biogas. The results show the superior performance of DESs in VOC absorption, and also highlight the impact of temperature on the absorption efficiency of conventional absorbents.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Engineering, Environmental
Ali Reza Harifi-Mood, Marzieh Sarafrazi
Summary: This research focuses on the CO2 capture in hydrophobic-based natural deep eutectic solvents (NADESs) through experimental measurement and molecular dynamics simulations. Thymol and Menthol based NADESs were prepared and CO2 capture was evaluated. The effect of temperature, pressure, and mole ratio on CO2 absorption capacity was analyzed using the RSM/CCD method. Molecular interactions and microscopic behavior were examined by spectroscopy and simulation methods.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Engineering, Environmental
Maria F. Nava-Ocampo, Lamya Al Fuhaid, Robert Verpoorte, Young Hae Choi, Mark C. M. van Loosdrecht, Johannes S. Vrouwenvelder, Geert J. Witkamp, Andreia S. F. Farinha, Szilard S. Bucs
Summary: The study demonstrates that NADES can act as a biofilm structural breaker, solubilizing the main components of biofilms and weakening their structure, potentially serving as an environmentally-friendly green solvent for biofilm treatment.
Article
Chemistry, Physical
Congfei Yao, Hongqi Liu, Haisong Wu, Xudong Song, Xuanzhen Wang, Shuhang Ren, Weize Wu
Summary: The effect of structure on the physicochemical properties of deep eutectic solvents (DESs) formed by choline chloride (ChCl) and cresol isomers was investigated. The density and viscosity of DESs were found to be closely related to the structure of cresols, temperature, and mole ratios of cresols to ChCl. Density functional theory (DFT) revealed the microscopic properties and binding interactions of DESs, which supported the experimental findings and provided a better understanding of the application potential of DESs.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Alberto Gutierrez, Mert Atilhan, Santiago Aparicio
Summary: This study investigated the nanoscopic properties of highly diluted water solutions in a choline chloride + lactic acid deep eutectic solvent, using molecular dynamics simulations to characterize the confinement mechanism of water in deep eutectic solvents. The results showed that water can be confined in liquid cages within deep eutectic solvents, maintaining its individuality with minimal impact on the solvent properties, which could potentially be utilized for technological applications.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Pharmacology & Pharmacy
Yiwen Liu, Yujing Wu, Jinming Liu, Wenxi Wang, Qingliang Yang, Gensheng Yang
Summary: Deep eutectic solvents (DESs) are versatile drug delivery systems widely used in the pharmaceutical industry, with their distinguished properties including biocompatibility, tunability, thermal and chemical stability.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2022)
Review
Chemistry, Multidisciplinary
Feras Oyoun, Antoniya Toncheva, Luis Castillo Henriquez, Raphael Grougnet, Fouad Laoutid, Nathalie Mignet, Khair Alhareth, Yohann Corvis
Summary: In the field of pharmacy, the use of environmentally friendly chemical products is a hot topic, especially in the context of circular economy and sustainable chemistry. Organic solvents, which have harmful effects on the environment and human health, are being restricted, leading to the emergence of deep eutectic solvents (DESs) as greener alternatives. DESs offer environmental benefits, low cost, and biocompatibility, and can solubilize active pharmaceutical ingredients (APIs) to form therapeutic DESs (TheDESs). This review article provides a precise definition, classification, preparation methods, and characterization of DESs, and discusses the selection of DES constituents to minimize experimental efforts. The role of DESs in the biomedical and pharmaceutical sectors and their impact on successful therapies are also explored.
Review
Pharmacology & Pharmacy
Cixin Huang, Xiunian Chen, Chao Wei, Hongwei Wang, Hua Gao
Summary: Deep eutectic solvents (DESs) have been developed as green and sustainable active pharmaceutical ingredient (API) delivery systems, with unique advantages such as easy preparation, high adjustability, low toxicity, low cost, satisfactory stability and biodegradation. They are suitable for treating metabolic diseases including cancer, diabetes mellitus, and atherosclerosis.
FRONTIERS IN PHARMACOLOGY
(2021)
Article
Chemistry, Physical
Jun Xiao, Xiaoyu Li, Hailan Lian, Mingzhu Pan, Changyan Xu, Changlei Xia, Su Shiung Lam, Wenzhuo Li
Summary: This study investigated the use of deep eutectic solvents (DES) for adsorbing formaldehyde. The results demonstrated that the DES system had a higher adsorption capacity for formaldehyde, with L-arginine/glycerol-1:5 (A-G-DES) showing the highest adsorption efficiency.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Aditi Prabhune, Ranjan Dey
Summary: Deep Eutectic Solvents (DESs) have emerged as potential alternatives to conventional solvents in many industrial applications due to their safety, greenness, ease of preparation and wide range of applications.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Chemical
Alberto Gutierrez, Rafael Alcalde, Mert Atilhan, Santiago Aparicio
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2020)
Article
Chemistry, Physical
Jose L. Trenzado, Ylenia Rodriguez, Alberto Gutierrez, Alberto Cincotti, Santiago Aparicio
Summary: The properties of [EMIM][BF4] + [EMIM][TFSI] double salt ionic liquid were studied, with a focus on the mixture composition and temperature. Experimental and molecular simulation methods were used to provide a comprehensive characterization of the fluids' structuring and intermolecular forces. The results offer insights into designing IL-type solvents for specific applications by not only considering ion identity but also the ion ratio.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
H. Ghazipour, A. Gutierrez, D. Mohammad-Aghaie, M. M. Alavianmher, S. M. Hosseini, S. Aparicio
Summary: The study measured the thermophysical properties of mixtures of fatty acid esters with alkanols and analyzed the intermolecular forces in these systems through experimental measurements and molecular modeling. The non-ideality behavior of the studied systems showed significant changes in hydrogen bonding structuring upon mixing, highlighting the importance of the amount of alkanols in tuning and controlling the macroscopic properties of biodiesel blends.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
S. M. Hosseini, N. Falahati, A. Gutierrez, M. M. Alavianmehr, R. Khalifeh, S. Aparicio
Summary: The properties of N-methyl-2-pyrrolidonium hydrogen sulfate mixed with alkanols were studied by considering experimental physicochemical properties and molecular simulation. The results provided a multiscale characterization of the mixed systems, showing complex hydrogen bonding networks and potential applications for low-viscosity protic pyrrolidonium-based ionic liquids and their mixtures.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Alberto Gutierrez, Lorena Zamora, Cristina Benito, Mert Atilhan, Santiago Aparicio
Summary: This study investigates Type V natural deep eutectic solvents composed of menthol, thymol, and levulinic acids using a combined experimental and theoretical approach. The results provide insights into the intermolecular forces (hydrogen bonding) and their relationship with the macroscopic behavior of these solvents, informing their design and application.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Alberto Gutierrez, Mert Atilhan, Santiago Aparicio
Summary: This study investigated the nanoscopic properties of highly diluted water solutions in a choline chloride + lactic acid deep eutectic solvent, using molecular dynamics simulations to characterize the confinement mechanism of water in deep eutectic solvents. The results showed that water can be confined in liquid cages within deep eutectic solvents, maintaining its individuality with minimal impact on the solvent properties, which could potentially be utilized for technological applications.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
H. Ghazipour, A. Gutierrez, M. M. Alavianmehr, S. M. Hosseini, S. Aparicio
Summary: This study investigates binary liquid mixtures of 1-butyl-3-methylimidazolium glutamate acid ([bmim][glu]) with alkanols using an experimental and computational chemistry approach. The results provide insight into the properties and deviations from ideality of these complex liquid mixtures, as well as the effects of intermolecular forces and different types of alkanols. Theoretical studies using quantum chemistry and molecular dynamics simulations reveal nanoscopic characteristics of the fluids, particularly focusing on hydrogen bonding and its impact on molecular arrangements and mixed fluids' properties. This study contributes to the understanding of amino acid-based ionic liquid mixtures and the development of sustainable ionic liquid systems mixed with organic solvents for specific applications.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Lorena Zamora, Cristina Benito, Alberto Gutierrez, Rafael Alcalde, Noor Alomari, Ahmad Al Bodour, Mert Atilhan, Santiago Aparicio
Summary: Type V natural deep eutectic solvents based on monoterpenoids exhibit low viscous fluids with unique physicochemical properties, which are suitable for various technological applications due to their sustainability and cost-effectiveness. Molecular modeling techniques provide insights into the nanoscopic characteristics, particularly the hydrogen bonding network, contributing to a better understanding of their macroscopic properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Alberto Gutierrez, Sara Rozas, Pablo Hernando, Rafael Alcalde, Mert Atilhan, Santiago Aparicio
Summary: The properties and behavior of tetraoctylammonium chloride: decanoic acid mixture were studied using molecular modeling. The biological impact and interaction with lipid bilayers were analyzed through docking studies. Hydrogen bonding and structural characteristics of the fluid were examined using quantum chemistry and classical molecular dynamics simulations.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
Alberto Gutierrez, Noor Alomari, Santiago Aparicio, Paul Dan Fleming, Alexandra Pekarovicova, Qingliu Wu, Mert Atilhan
Summary: Binders have a significant impact on the properties of lithium-ion batteries, including mechanical durability, adhesion performance, and conductivities. This study focuses on the evaluation and comparison of the interaction strength and bonding type of different binder blends on graphene surfaces. Through density functional theory simulations, the most stable binder pairs and their binding mechanisms were analyzed. The delocalization of lithium in one of the binders was also studied in the presence of water.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Physical
Alberto Gutierrez, Santiago Aparicio, Alexandra Pekarovicova, Qingliu Wu, Mert Atilhan
Summary: This study investigates the behavior of two different mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders, polyvinylpyrrolidone:polyvinylidene difluoride (PVP:PVDF) and polyvinylpyrrolidone:polyacrylic acid (PVP:PAA), at graphene and graphite interfaces using classical molecular dynamics simulations. The aim is to identify the best performing monomer binder blend and carbon-based material for the design of battery-optimized energy devices. The PVP:PAA monomer binder blend and graphite are found to have the best interaction energies, densification upon adsorption, and more ordered structure.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Abigail Maletta, Alberto Gutierrez, Piao Jian Tan, James Springstead, Santiago Aparicio, Mert Atilhan
Summary: Nitrophenol-based chemicals are hazardous pollutants that have negative effects on human health and the environment. They are used in agriculture and manufacturing, contributing to groundwater contamination. These compounds cause problems with respiratory, ocular, and hematological health, and the World Health Organization has recognized them as a widespread pollutant that needs to be addressed.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Alberto Guti, Abigail Maletta, Santiago Aparicio, Mert Atilhan
Summary: In this study, we investigate the potential of hydrophobic deep eutectic solvents (HDES) for the remediation of per- and polyfluoroalkyl substances (PFAS) from wastewater through a nanoscopic approach. Our results show that HDES can remove PFAS from aqueous environments, providing a molecular-level understanding of the extraction mechanism.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Environmental
Ahmad Al-Bodour, Noor Alomari, Alberto Gutierrez, Santiago Aparicio, Mert Atilhan
Summary: This work investigates the solubility of carbon dioxide in four type V natural deep eutectic solvents (NADES). The results show that the solubility of carbon dioxide in monoterpenoid-based hydrophobic NADES increases with increasing pressure and decreasing temperature. In addition to their hydrophobic nature, these solvents have high CO2 sorption performance and rapid solubility rate, making them good candidates for future carbon management applications.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Physical
Alberto Gutierrez, Juan Antonio Tamayo-Ramos, Sonia Martel, Rocio Barros, Alfredo Bol, Fabiana Cristina Gennari, Pierre Arneodo Larochette, Mert Atilhan, Santiago Aparicio
Summary: Lithium silicates have potential as high-temperature sorbents for CO2 capture. This study investigates the properties and CO2 interaction of Li4SiO4 and Li3NaSiO4 using density functional theory. The results demonstrate strong chemisorption of CO2 on these materials, leading to changes in their structure and charge.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
