Article
Environmental Sciences
Muthumari Perumal, Ambedkar Balraj, Dhanalakshmi Jayaraman, Jagannathan Krishnan
Summary: Experimental measurements were carried out on the physical properties of aqueous tetrabutylammonium-based ionic liquids, showing that density and surface tension increase with higher concentration of [TBA][Br], while dynamic viscosity increases with increasing IL concentration. The interaction between [TBA][Br] and water was found to be stronger compared to other ILs, resulting in unique trends seen in the physical properties. Additionally, the experimental data was satisfactorily correlated and compared with the calculated model.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2021)
Article
Chemistry, Physical
Dorota Warminska, Maciej Smiechowski
Summary: Amino acid ionic liquids (AAILs) are low-toxicity and biodegradable alternatives to conventional ionic liquids that maintain solubility in water. Experimental measurements and molecular dynamics simulations reveal that ion-solvent interactions in these solutions are primarily influenced by the hydrophobic effect and the charge effect, with temperature dependence. Ion-ion interactions are dominated by the hydrophobic effect, while solvent interactions are determined by both hydrophobic and charge effects.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Green & Sustainable Science & Technology
Mengying Li, Pan Zhang, Gongda Chen, Dong Fu
Summary: The CO2 desorption performance and corrosion characteristics of AAILs in MDEA aqueous solutions were investigated. The influences of AAILs type, concentration, temperature, and CO2 loading on CO2 desorption and corrosion rate were analyzed. FT-IR, 13C NMR, SEM and EDS characterization were used to evaluate the desorption and corrosion mechanisms. The study found that AAILs have good desorption performance and can effectively reduce the corrosion rate of MDEA aqueous solutions.
INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL
(2023)
Article
Thermodynamics
Dorota Warminska, Adam Kloskowski
Summary: This study measured the properties of amino acid ionic liquids in aqueous solutions using density and sound velocity measurements, and calculated related parameters. The results indicate that the interactions between ions and solvents are primarily determined by the hydrophobic effect, and the hydrophobicity of amino acid anions also has an influence on ion-ion interactions.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Ting He, Cheng-Bin Hong, Peng-Chong Jiao, Heng Xiang, Yan Zhang, Hua-Qiang Cai, Shuang-Long Wang, Guo-Hong Tao
Summary: The study systematically examined the Bronsted acidity of [AAE]X PILs in green solvents and found that the cationic structures had little effect on the acidity, while the anions had no effect. Four different methods were used to determine the acidic strength, including the overlapping indicator method, potential titration method, Hammett method, and DFT method. These methods were reliable for assessing the acidity of [AAE]X.
Article
Chemistry, Physical
Lianglei Liu, Shaohui Xiong, Liangbin Zeng, Changyong Cai, Fenfang Li, Zhijian Tan
Summary: Poly(amino acid ionic liquid) membranes were prepared and characterized for potential application in the selective separation of amino acid mixtures, showing promising prospects in the synthesis of aspartame with good selectivity.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Article
Chemistry, Physical
Milan Vranes, Jovana Panic, Slobodan Gadzuric, Marija Bester-Rogax, Aleksandar Tot
Summary: The ion-ion and ion-solvent interactions in aqueous solutions of two drug-based ionic liquids were investigated, with procaine salicylate showing stronger attraction between ions and slightly higher structure making ability in the solution. The potential use of these ILs as transdermal local anaesthetic drugs was discussed based on the results obtained.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Elisa Hernandez, Ruben Santiago, Cristian Moya, Pablo Navarro, Jose Palomar
Summary: This study proposes the use of amino acid based ionic liquids as catalysts to promote the conversion of CO2 with propylene oxide to produce propylene carbonate. Experimental results demonstrate that aa-ILs with higher CO2 absorption capacity can catalyze the reaction more effectively.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Narmin Noorani, Abbas Mehrdad
Summary: Cholinium-amino acid ionic liquids were synthesized using six amino acids and tested for their carbon dioxide absorption capacity. The results show that more amino groups lead to higher absorption capacity, making them potential candidates for carbon dioxide capture.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Polymer Science
Junmeng Zhao, Wenjiao Ge, Jianbo Shuai, Xiangli Gao, Fengshan Zhang, Xiaohui Wang
Summary: Cellulose is a promising feedstock for sustainable materials, and efficient cellulose solvents are essential for its full utilization. Ten superbase amino acid ionic liquids (SAAILs) were synthesized in this study and their properties varied with their cation and anion structures. The ability of the SAAILs to dissolve cellulose is related to their Kamlet-Taft parameters, especially hydrogen bond basicity (beta). Four SAAILs composed of specific cations and anions were identified as promising solvents for preparing regenerated cellulose films (RCFs) with high tensile strength, high Young's modulus, good transparency, and a smooth surface morphology. These halogen- and metal-free SAAILs offer a new avenue for cellulose processing.
MACROMOLECULAR RAPID COMMUNICATIONS
(2023)
Article
Engineering, Chemical
Qazi Sohaib, Amir Muhammad, Mohammad Younas, Mashallah Rezakazemi, Stephanie Druon-Bocquet, Jose Sanchez-Marcano
Summary: A mathematical model for the non-isothermal absorption process of CO2 in hollow fiber membrane contactors using four amino acid-based ionic liquids was rigorously developed in this study. The model predicted key parameters such as temperature rise and absorption kinetics, which were confirmed by experimental data, validating the model.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Physical
Oscar Cabeza, Luisa Segade, Montserrat Dominguez-Perez, Esther Rilo, David Ausin, Julio A. Seijas, M. Pilar Vazquez-Tato, Vladimir Matleev, Alexandr Ievlev, Josefa Salgado, Luis M. Varela
Summary: This paper presents a study on a new family of ionic liquids, investigating the differences in electrical conductivity, viscosity, and diffusion coefficient among various metal thiocyanate ILs. Despite their chemical similarities, these compounds exhibit significant variations in transport properties.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Agriculture, Multidisciplinary
Pengfei Liu, Jiaojiao Zhang, Yan Qiao, Xianglin Hou, Yu Liu, Yingxiong Wang
Summary: The study demonstrates that the L-proline anion plays a major catalytic role in the reaction process. The highest DOF yield of 33.78% was obtained at 100 degrees Celsius with a molar ratio of [Ch][Pro]/GlcNH(2) of 1. Furthermore, in situ NMR experiments were used to monitor the reaction process and detect the reactive intermediate dihydrofructosazine.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2021)
Article
Multidisciplinary Sciences
Samaneh Barani Pour, Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh, Gholamreza Pazuki
Summary: In this study, we investigated the interaction between hydrogen bond acceptor (HBA) and hydrogen bond donor (HBD) in binary mixtures. The findings revealed that the presence of Cl- anion is crucial for the formation of deep eutectic solvents (DESs). Moreover, the structural stability of DESs based on fatty acids (FAs) and choline chloride (Ch(+)Cl(-)) at different ratios was examined using molecular dynamics simulations in water. It was observed that the interaction between the chloride anion and the cation's hydroxyl group causes HBA to transition to the water-rich phase. These atomic sites play a significant role in the stability of eutectic mixtures containing FAs and Cl- anion. Notably, the binary mixture with a mole percent of 30% [Ch(+)Cl(-)] and 70% FAs exhibited higher stability compared to other ratios.
SCIENTIFIC REPORTS
(2023)
Article
Thermodynamics
Hemayat Shekaari, Behrang Golmohammadi, Saeid Faraji, Masumeh Mokhtarpour, Asma Sadrmousavi, Saeideh Gharouni Fattah, Mohammed Taghi Zafarani-Moattar
Summary: Experimental and computational study was conducted on the interactions between paracetamol and amino acid based ionic liquids. Results showed that temperature and anion size are key factors influencing the volume of paracetamol, with nonpolar-nonpolar and polar-nonpolar interactions being dominant. Experimental data and SPT theory calculations were in good agreement.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2021)
Article
Chemistry, Physical
Guilherme Ferreira Lemos Pereira, Eudes Eterno Fileti, Leonardo Jose Amaral Siqueira
Summary: Electric double-layer capacitors store energy through the adsorption of ions on the surface of electrodes. Simulation results show that the charging dynamics are slower for graphene oxide electrodes at low applied voltages, but similar at high voltages when compared to graphite electrodes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Debora A. C. da Silva, Antenor J. Paulista Neto, Aline M. Pascon, Eudes E. Fileti, Leonardo R. C. Fonseca, Hudson G. Zanin
Summary: The study demonstrates that in aqueous-based supercapacitors, the double-layer capacitance plays a significant role in the total differential capacitance. A symmetric supercapacitor assembled with hydroxyl-functionalized graphene electrodes shows higher double-layer capacitance and better performance in energy storage.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Antenor J. Paulista Neto, Debora A. C. da Silva, Vanessa A. Goncalves, Hudson Zanin, Renato G. Freitas, Eudes E. Fileti
Summary: This study utilized atomistic molecular dynamics with the constant potential method to investigate the electrode-electrolyte interface of electrochemical supercapacitors. The influence of different cation radii on the structural and electrostatic interactions was explored. The results showed that the electrical double layer was affected by the size, hydration layer volume, and cations' mobility.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Vitaly V. Chaban, Nadezhda A. Andreeva
Summary: In this study, the global- and local-minimum molecular configurations of DESO/ACN mixtures were investigated using comprehensive electronic-structure modeling. The results provide a clear understanding of the origin of miscibility between DESO and ACN, and unambiguously rationalize the previously reported experimental results.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Vitaly V. Chaban, Nadezhda A. Andreeva
Summary: This study confirms and rationalizes the excellent miscibility of diethyl sulfoxide (DESO) with methanol (MeOH) by investigating their potential energy surfaces. The formation of a strong hydrogen bond between the oxygen atom of DESO and the polarized hydrogen atom of MeOH is identified, explaining the negative deviations in the DESO-MeOH mixtures and providing precise interpretation of experimental observations.
JOURNAL OF SOLUTION CHEMISTRY
(2022)
Article
Chemistry, Physical
Vitaly V. Chaban
Summary: This study explains the synthetic achievement of the tetraethylammonium diethylsulfoxidopentachloroplatinate complex using computational methods. It shows that only up to two DESO molecules can exist in the complex and higher contents of DESO are thermodynamically unstable. The structural analysis reveals the strong cation-anion coordination and the explanation for the high melting point. These results are expected to encourage experimental efforts to explore senior sulfoxides as neutral organic ligands in d-metal complexes.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Vitaly V. Chaban
Summary: Carbon capture and storage is a significant effort to improve the ecology by combating global warming. This study investigates the reaction paths of CO2 chemisorption by ammonium- and phosphonium-based ionic liquids containing 2-cyanopyrrolide as an anion. The results demonstrate that both the cation and anion participate in the chemisorption, and the phosphonium-based cation shows more favorable performance compared to the ammonium-based cation due to the inherent instability. The study provides a fundamental understanding of the CO2 sorption performance of these quaternary ammonium- and phosphonium-based 2-cyanopyrrolides.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Vitaly V. Chaban, Nadezhda A. Andreeva
Summary: The performance of energy storage devices depends on the quality and construction of their components. This study investigates the improvement of an electrical capacitor by using novel dielectric liquids to reinforce the conventional polymer dielectrics. Atomistically precise simulations reveal the molecular interactions between the dielectric liquids and dielectric polymers, and task-specific dielectric materials are reported. These findings contribute to the development of more productive and sustainable energy storage devices.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Thaciana Malaspina, Guilherme Colherinhas, Stephen E. Weitzner, Brandon C. Wood, Eudes Eterno Fileti
Summary: Graphene and graphyne electrodes are important in electrochemical energy storage due to their unique properties. Graphyne, in particular, is more attractive than graphene due to its larger specific surface area, greater electronic mobility, and intrinsic band gap. This study utilizes molecular dynamics simulations to analyze the energetic, structural, spectroscopic, and electronic properties of graphene and graphyne electrodes in vacuum and in the presence of an electrolyte. The electrode-electrolyte interaction is examined in detail for both systems, providing valuable insights on their intermolecular interactions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Vitaly V. Chaban, Nadezhda A. Andreeva, Franciele L. Bernard, Leonardo M. dos Santos, Sandra Einloft
Summary: Global warming caused by industrial emissions of greenhouse gases poses a serious threat to human existence. To mitigate irreversible climate changes, researchers are developing CO2 sorbents. Dialkyl carbonates (DACs) exhibit similar properties to CO2 and can be effective sorbents. Recent studies have shown the physical sorption capabilities of DACs for CO2, as well as their low-cost desorption process and recyclability. Furthermore, DACs with long alkyl chains have negligible volatilities and remain in a liquid state over a wide temperature range, making them potential candidates for CO2 scavengers with unique characteristics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Vitaly V. Chaban, Nadezhda A. Andreeva
Summary: In this study, a prospective CO2 sorbent based on amino-functionalized graphene was reported. The results showed that up to six amino groups can be grafted per benzene ring and chemically fix CO2. Despite the negative impact of increased functional group density on the thermodynamics of chemisorption, the high number of prospective reaction sites compensates for it. The functionalization and chemisorption also decrease the hydrophobicity of graphene derivatives.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Andresa Messias, Eudes E. Fileti
Summary: Molecular dynamics simulations were used to study the properties of hypothetical salt electrolytic solutions, with a focus on the impact of valence asymmetry. The results showed that the structural, energetic, and dynamic properties of ionic solutions respond differently to asymmetry, suggesting that quantitative variations due to valence asymmetry may be important for the development of new and more efficient electrolytes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Vitaly V. Chaban, Nadezhda A. Andreeva, Iuliia V. Voroshylova
Summary: The development of carbon dioxide (CO2) scavengers is an urgent problem due to global warming. Room-temperature ionic liquids (RTILs) are considered as a promising starting point for synthesizing environmentally friendly and high-performance sorbents. This study investigates the thermodynamics and properties of CO2 fixation reactions in RTILs containing weakly coordinating cations and aprotic heterocyclic anions (AHA). The results provide insights into the CO2 capturing mechanism and the differences between different families of RTILs.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Hossein Haghani, Marzieh Behrouz, Vitaly V. Chaban
Summary: In this study, the researchers analyzed the ion transport mechanism and ion-ion coordination of several lithium-ion battery electrolytes, and identified the best electrolyte system, which will contribute to the development of efficient energy storage devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Debora A. C. da Silva, Manuel J. Pinzon C., Andresa Messias, Eudes E. Fileti, Aline Pascon, Debora V. Franco, Leonardo Morais Da Silva, Hudson G. Zanin
Summary: In this study, molecular dynamics simulations and in situ experimental studies were used to investigate the effects of replacing conventional aqueous-based electrolytes with concentrated water-in-salt systems in supercapacitors. The use of water-in-salt electrolytes was found to increase the electrochemical stability window of the supercapacitor, enabling a wider cell voltage range and specific energy. However, this also led to changes in the physicochemical properties, such as reduced interaction between water molecules and electrodes.
MATERIALS ADVANCES
(2022)
