Article
Engineering, Environmental
Bingbing Yang, Lu Bai, Shaojuan Zeng, Shuangjiang Luo, Lei Liu, Jiuli Han, Yi Nie, Xiangping Zhang, Suojiang Zhang
Summary: The novel ILs-based hybrid membranes exhibit high NH3 affinity and gas diffusion, leading to efficient NH3 separation. They have the highest NH3 permeability and ideal NH3/N2 selectivity compared to state-of-the-art membranes.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
Saffron J. Bryant, Stuart J. Brown, Andrew Martin, Radhika Arunkumar, Rekha Raju, Aaron Elbourne, Gary Bryant, Calum J. Drummond, Tamar L. Greaves
Summary: The study found that protic ionic liquids have potential as effective cryoprotective agents, with ethylammonium acetate showing promising results and being safer than the common cryoprotectant, dimethylsulfoxide. The results of this research will inform the development of a suite of potential new ionic liquid-based cryoprotectants that could potentially allow the cryopreservation of new cell types.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Article
Chemistry, Physical
Timo Stettner, Andrea Balducci
Summary: The development of new and especially safer electrolytes is crucial for modern electrochemical energy storage devices, with ionic liquids showing promise as a potential solution. This article critically compares protic ionic liquids (PILs) with aprotic ionic liquids, and analyzes their use as electrolytes in supercapacitors and batteries. The manuscript also discusses the challenges and outlook for improving and expanding the use of PILs in energy storage devices.
ENERGY STORAGE MATERIALS
(2021)
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
Biochemistry & Molecular Biology
Eduardo Maurina Morais, Alexander Idstrom, Lars Evenaes, Anna Martinelli
Summary: The dynamical properties of four protic ionic liquids containing ethyltriazolium and ethylimidazolium cations were investigated with triflate and bistriflimide anions. The transport properties were strongly influenced by the cation nature, with the ethyltriazolium cation resulting in slower dynamics. The fragility of the ionic liquids was estimated to fall within the range of very fragile glass-forming materials.
Article
Chemistry, Physical
Yulia A. Kondratenko, Dmitrii O. Antuganov, Andrey A. Zolotarev, Michail A. Nadporojskii, Valery L. Ugolkov, Tatyana A. Kochina
Summary: Fifteen new protic ionic liquids based on diethanolammonium (DEA) salts of carboxylic acids have been synthesized and identified using a complex of physicochemical methods. The crystal structure of certain DEA salts was determined for the first time. The synthesized DEA ionic liquids were demonstrated to be effective buffer agents.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Dimitrios Skarpalezos, Andromachi Tzani, Elpida Avraam, Christos Politidis, Apostolos Kyritsis, Anastasia Detsi
Summary: This study presents the design, synthesis, and biodegradability assessment of 14 protic ionic liquids (PILs), with nine of them being newly introduced in the bibliography. The physicochemical properties, thermal behavior, and viscosity of two important PILs were studied, along with the discussion on how the structural features of PILs ions impact these properties.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Environmental Sciences
Imran Khan Swati, Qazi Sohaib, Shuyun Cao, Mohammad Younas, Dan Liu, Jianzhou Gui, Mashallah Rezakazemi
Summary: Four ionic liquids were synthesized for the separation of gases CO2/N-2 and CO2/CH4 through supported ionic liquid membranes (SILMs), with [BSmim][tos] showing the highest solubility coefficient and permeability, as well as the highest selectivity values. The ILs synthesized for this work can be ranked as [BSmim][tos] > [BSmpy][tos] > [Bmim][Cl] > [Bpy][Cl], indicating their potential use for CO2 separation through SILMs.
Article
Chemistry, Physical
Wenjing Ma, Bin Yang, Hao Zhang, Dalong Sun
Summary: In this study, two ionic liquid surfactants were synthesized using oleic acid, behenic acid, and N, N-dimethylcyclohexylamine. These surfactants greatly reduce the surface tension of water and can form stable emulsions or interfacial gels at specific concentrations. The interfacial gel exhibits a layered structure and can transition between liquid and gel states at different temperatures. However, high temperature and the presence of salt can affect its stability.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Malgorzata Pajak, Katarzyna Hubkowska, Andrzej Czerwinski
Summary: The mixtures of selected protic and aprotic ionic liquids with their parent superacids were used as electrolytes for hydrogen electrosorption in thin Pd films. The properties of these mixtures were characterized using electrochemical and physicochemical methods, demonstrating their potential use as electrolytes in hydride/protonic systems.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Jensheer Shamsudeen Seenath, David Pech, Dominic Rochefort
Summary: This report presents the development of a new type of micro-supercapacitor that uses RuO2 electrodes and pseudocapacitive charge storage in ionogel electrolytes. The micro-supercapacitor demonstrates extended cell voltage and higher energy density compared to conventional electrolytes. It also exhibits high areal capacitance and long-term cycling stability, making it suitable for on-chip IoT-based device applications.
JOURNAL OF POWER SOURCES
(2022)
Article
Green & Sustainable Science & Technology
P. Y. S. Nakasu, T. C. Pin, J. P. Hallett, S. C. Rabelo, A. C. Costa
Summary: Protic ionic liquids (PILs) are efficient pretreatment agents for lignocellulosic biomass deconstruction to produce ethanol. Optimal conditions for pretreatment include 2 hours, 150 degrees Celsius, 15% solids loading, and 20% water content. The addition of hemicellulases during saccharification can improve hemicellulose yield, while the use of ethanol and other antisolvents does not increase sugar yields.
Article
Chemistry, Physical
Shurui Miao, Michael Gradzielski, Gregory Warr
Summary: Partial substitution of ethylene oxide with carbon dioxide moieties can create environmentally friendly nonionic surfactants with similar properties. Incorporation of CO2 moieties suppresses liquid crystalline phase formation in high concentrations in water, as well as in ionic liquids ethylammonium nitrate and propylammonium nitrate. Small-angle neutron scattering is used to study the solvation and packing of micelles in ionic liquids with different temperature, concentration, and CO2 moieties. Comparing with aqueous solutions, this work shows that the interaction between surfactants and solvents is similar in water and alkylammonium nitrate ILs, but their behaviors in the solvated micelle shell differ. The absence of liquid crystalline phases is attributed to the small excluded volume of micelles, which can be controlled through ion design and choice of solvent.
COLLOID AND POLYMER SCIENCE
(2023)
Article
Chemistry, Physical
Sergiy Rogalsky, Oksana Tarasyuk, Alina Vashchuk, Oleg Dzhuzha, Tetiana Cherniavska, Stanislav Makhno
Summary: This research developed low-cost proton-conducting electrolytes for fuel cells operating at high temperatures by preparing two room temperature protic ionic liquids (PILs), IM-DBP and IM-BEHP. The synthesized PILs were optimized using density functional theory and showed hydrogen bonding between the cation and anion. Both PILs exhibited low glass transition temperatures, high thermal degradation points, and viscosity that decreased with increasing temperature. The ionic conductivity of the PILs reached the desired level above 140 degrees C. The obtained results suggest that imidazolium dialkyl phosphates can be used as proton conducting electrolytes for medium temperature fuel cell applications.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Ivan A. Andreev, Nina K. Ratmanova, Andre U. Augustin, Olga A. Ivanova, Irina I. Levina, Victor N. Khrustalev, Daniel B. Werz, Igor V. Trushkov
Summary: In this study, a new concept of the triple role of protic ionic liquids with nucleophilic anions was proposed, demonstrating their efficiency in ring-opening reactions of donor-acceptor cyclopropanes. The ability of thiocyanate-based protic ionic liquids to serve as a regenerable solvent, a Bronsted acid for catalysis, and a source of nucleophile was exemplified through various organic transformations under mild metal-free conditions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Sebastian Bichelmaier, Jesus Carrete, Georg K. H. Madsen
Summary: Given the high cost of ab-initio calculations, it is challenging to predict temperature-dependent phenomena in strongly anharmonic systems. A possible solution is to use a relatively inexpensive surrogate model for the potential energy surface to build temperature-dependent effective harmonic potentials. However, the results may only be valid in a narrow temperature range due to the limited flexibility of polynomials as approximants, leading to significant artifacts in derived quantities. A global interpolation strategy, such as a neural-network force field, is suggested as a better approach to cost-effective surrogate models.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Energy & Fuels
Nesrine Chaabene, Kieu Ngo, Mireille Turmine, Vincent Vivier
Summary: The objective of this work is to develop a membraneless microfluidic redox flow battery (RFB) using C(2)mimTFSI as support electrolyte with Quinone (Q) as negolyte and iron chloride (FeCl2) as posolyte. The electrochemical properties and performance of the microbattery were characterized through polarization curve and cyclic voltammetry. The proof-of-concept of the system showed an open circuit potential of 0.6 V and a current density ranging from 0.3 to 0.65 mA.cm(-2) for total flow rates of 10 to 20 mu L.min(-1). A maximum power of 40 mu Wcm (2) was obtained with this microbattery.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Physical
Jesus Carrete, Hadrian Montes-Campos, Ralf Wanzenboeck, Esther Heid, Georg K. H. Madsen
Summary: A reliable uncertainty estimator is crucial for using machine-learning force fields effectively. This study proposes a generalized deep-ensemble design using multiheaded neural networks and a heteroscedastic loss to handle uncertainties in energy and forces and consider aleatoric uncertainty sources in training data. Uncertainty metrics are compared for deep ensembles, committees, and bootstrap-aggregation ensembles using data for an ionic liquid and a perovskite surface. An adversarial approach to active learning is demonstrated for progressively refining force fields, made possible by fast training with residual learning and a nonlinear learned optimizer.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Raveena Gupta, Sonali Kakkar, Bonny Dongre, Jesus Carrete, Chandan Bera
Summary: Nanostructuring is a well-known method to improve the thermoelectric figure of merit, but it has limitations in tuning the lattice thermal conductivity. The thermoelectric properties of the SnS monolayer are investigated under uniaxial compressive and tensile strains using first-principles calculations and the Boltzmann transport equation. It is found that applying uniaxial compressible and tensile strains along the armchair direction can significantly enhance the power factor and figure of merit of the material, making it a promising candidate for thermoelectric applications.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Yuelin Xie, Antoine Miche, Vincent Vivier, Mireille Turmine
Summary: In this study, amorphous and nanocrystalline Ni-Co alloys were deposited on FTO glass using ethylammonium nitrate (EAN), a protic ionic liquid (PIL). The physicochemical properties of EAN with Ni2+ and Co2+ salts were investigated, as well as the electrochemical behavior of these metal cations in the PIL in an aerated atmosphere. It was found that the redox reactions of Ni2+ and Co2+ were not reversible due to the formation of an oxide film. However, nanocrystalline Ni-Co alloys with different atomic ratios were obtained when electrodeposition was performed in an oxygen-free environment at 60 degrees C, depending on the deposition potential and ion concentration in solution. The electrocatalytic properties of these alloys towards the hydrogen evolution reaction (HER) were also studied.
APPLIED SURFACE SCIENCE
(2023)
Article
Thermodynamics
Naushad Anwar, Hadriaïn Montes-Campos, Trinidad Mendez-Morales, Luis M. Varela, Abdullah Alarifi, Mohd Afzal
Summary: This study investigated the thermophysical properties of binary mixtures of 1-ethyl-3-methylimidazolium dicyanamide ([EMIM][N(CN)(2)]) ionic liquids (ILs) with 1-butanol and 2-butanol organic solvents. Experimental evaluation of density, speed of sound, and viscosity was conducted for pure substances and binary mixtures. The solute-solvent interactions were discussed and molecular dynamics simulations confirmed similar molecular environments in the binary mixtures.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Article
Chemistry, Physical
Raul Lois-Cuns, Martin Otero-Lema, Alejandro Rivera-Pousa, Pablo Vallet, Juan J. Parajo, Oscar Cabeza, Hadrian Montes-Campos, Trinidad Mendez-Morales, Luis M. Varela
Summary: The structure and dynamics of binary mixtures of a protic ionic liquid and ethylene carbonate were investigated using molecular dynamics simulations and experimental measurements. The experimental results showed a solubility limit at 0.6 carbonate molar fraction. The computational results were compared with density and conductivity experimental data, and distribution and correlation functions obtained from bulk simulations were analyzed to understand the role of carbonate in the coordination and diffusion of ionic species. The presence of an interface was also considered, revealing that an increased concentration of carbonate tends to displace the ionic liquid from the near-wall region.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Alejandro Rivera-Pousa, Jose M. Otero-Mato, Carlos Damian Rodriguez-Fernandez, Kazem Zhour, Hadrian Montes-Campos, Trinidad Mendez-Morales, Luis M. Varela
Summary: This study investigates the adsorption behavior of ionic liquids mixed with metal ions on monolayer graphene using first-principles calculations. The analysis reveals that calcium and magnesium transfer the highest and lowest amount of charge, respectively, and the energy shift of the Dirac cone increases with the degree of charge transfer. The study also observes a stronger interaction of magnesium with the ionic liquid compared to other metal atoms.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Martin Otero-Lema, Pablo Martinez-Crespo, Trinidad Mendez-Morales, Hadrian Montes-Campos, Luis M. Varela
Summary: In this paper, classical Molecular Dynamics simulations were used to study the interfacial structure of two ternary mixtures based on protic and aprotic ionic liquids. The simulations revealed the evolution of density profiles and the adsorption behavior of ions at charged interfaces. The results also showed the formation of a dense layer of solvent molecules at the interface. The influence of hydrogen bonds in differentiating between protic and aprotic mixtures was highlighted.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
N. Chaabene, J. Zhang, M. Turmine, E. Kurchavova, V. Vivier, F. Cuevas, M. Mateos, M. Latroche, J. Monnier
Summary: This work investigates the physicochemical properties of different ionic liquids (ILs) and their mixtures with acids or bases, which have the potential to be used as electrolytes in protonic batteries. The electrochemical properties of these ILs are studied using an AB(5)-type compound as the negative electrode in a half-cell configuration. The results show that [Pyrr][Ac] IL exhibits a discharge capacity of 221 mAh/g at a low charge/discharge overpotential, and stable cycling performance with an enlarged electroactivity window of 2.2 V compared to KOH.
JOURNAL OF POWER SOURCES
(2023)
Article
Materials Science, Multidisciplinary
Sebastian Bichelmaier, Jesus Carrete, Ralf Wanzenboeck, Florian Buchner, Georg K. H. Madsen
Summary: This study explores the complex phase structure of HfO2 using effective harmonic potentials based on a neural-network force field (NNFF), providing almost ab-initio accuracy at a reduced cost. The results show that the thermal expansion coefficient of low-symmetry phases agrees with experimental results, and the P4 over bar 3m phase is identified as the favorable cubic phase. However, the experimental lattice constants of the cubic phases are larger than the calculated values for the corresponding stoichiometric phases. Furthermore, the stoichiometric cubic phases are unlikely to be thermodynamically stable compared to other phases.
Article
Geosciences, Multidisciplinary
Zhibo Shao, Yangchun Xu, Hua Wang, Weicheng Luo, Lice Wang, Yuhong Huang, Nona Sheila R. Agawin, Ayaz Ahmed, Mar Benavides, Mikkel Bentzon-Tilia, Ilana Berman-Frank, Hugo Berthelot, Isabelle C. Biegala, Mariana B. Bif, Antonio Bode, Sophie Bonnet, Deborah A. Bronk, Mark V. Brown, Lisa Campbell, Douglas G. Capone, Edward J. Carpenter, Nicolas Cassar, Bonnie X. Chang, Dreux Chappell, Yuh-ling Lee Chen, Matthew J. Church, Francisco M. Cornejo-Castillo, Amalia Maria Sacilotto Detoni, Scott C. Doney, Cecile Dupouy, Marta Estrada, Camila Fernandez, Bieito Fernandez-Castro, Debany Fonseca-Batista, Rachel A. Foster, Ken Furuya, Nicole Garcia, Kanji Goto, Jesus Gago, Mary R. Gradoville, M. Robert Hamersley, Britt A. Henke, Cora Horstmann, Amal Jayakumar, Zhibing Jiang, Shuh-Ji Kao, David M. Karl, Leila R. Kittu, Angela N. Knapp, Sanjeev Kumar, Julie LaRoche, Hongbin Liu, Jiaxing Liu, Caroline Lory, Carolin R. Loscher, Emilio Maranon, Lauren F. Messer, Matthew M. Mills, Wiebke Mohr, Pia H. Moisander, Claire Mahaffey, Robert Moore, Beatriz Mourino-Carballido, Margaret R. Mulholland, Shin-ichiro Nakaoka, Joseph A. Needoba, Eric J. Raes, Eyal Rahav, Teodoro Ramirez-Cardenas, Christian Furbo Reeder, Lasse Riemann, Virginie Riou, Julie C. Robidart, Vedula V. S. S. Sarma, Takuya Sato, Himanshu Saxena, Corday Selden, Justin R. Seymour, Dalin Shi, Takuhei Shiozaki, Arvind Singh, Rachel E. Sipler, Jun Sun, Koji Suzuki, Kazutaka Takahashi, Yehui Tan, Weiyi Tang, Jean-Eric Tremblay, Kendra Turk-Kubo, Zuozhu Wen, Angelicque E. White, Samuel T. Wilson, Takashi Yoshida, Jonathan P. Zehr, Run Zhang, Yao Zhang, Ya-Wei Luo
Summary: This study presents an updated version (version 2) of the global oceanic diazotroph database, which significantly increases the number of in situ diazotrophic measurements and provides more detailed insights into nitrogen fixation in the global ocean. Version 2 yields significantly higher estimates of nitrogen fixation rates compared to version 1, particularly in the South Pacific and North Atlantic regions. Furthermore, additional data sheets for non-cyanobacterial diazotrophs and cell-specific N2 fixation rates have been included in version 2, enhancing the database's comprehensiveness.
EARTH SYSTEM SCIENCE DATA
(2023)
