Article
Chemistry, Physical
T. Srinivasa Krishna, P. V. V. S. Rama Rao, K. Narendra, D. Bala Karuna Kumar, D. Ramachandran
Summary: This work discusses the densities and speeds of sound of binary mixtures of 1- butyl -3-methylimidazolium Tetrafluroborate ionic liquid with Ethyl acetate at different temperatures. Molecular interactions and the effect of temperature on interactions are analyzed through excess properties such as excess molar volumes, excess isentropic compressibility, excess speeds of sound, excess molar isentropic compressibility, and excess isobaric thermal expansion. The experimental results are adequately fitted with the Redlich-Kister polynomial equation.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Kana Ishisone, Guido Ori, Mauro Boero
Summary: This study provides a detailed insight into the structural and electronic interactions in the ionic liquid targeted for low-power electronics and optoelectronic devices. Through first principles dynamical simulations and long-lasting dynamical simulations, the nature of bonding and non-bonding interactions, conformational changes, induced dipole moments, and the mobilities of the ionic species are revealed. Additionally, the analysis of the electronic structure and charge distributions helps to understand the electrostatic interactions, hydrogen bonding properties, and the infra-red and dielectric response of the system.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
V. A. Elterman, P. Yu. Shevelin, L. A. Yolshina, A. V. Borozdin
Summary: The density, viscosity, and specific conductivity of AlCl3-[EMIm]Cl and AlCl3-[BMIm]Cl ILs were measured, and the molar concentrations of ions were calculated. The study confirmed the additivity of densities and molar volumes and identified the main factors affecting specific conductivity in acidic ILs.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Applied
Alessandro Triolo, Fabrizio Lo Celso, Javier Perez, Olga Russina
Summary: The mechanism of efficient solvation of cyclodextrins in green solvents was investigated, and it was found that 1-ethyl-3-methylimidazolium acetate is an excellent solvent for native cyclodextrins. Simulation techniques revealed the intimate interactions between the ionic species and cyclodextrins, providing an excellent solvation environment.
CARBOHYDRATE POLYMERS
(2022)
Article
Chemistry, Physical
Dzmitry H. Zaitsau, Maxim Papusha, Wassja A. Kopp, Kai Leonhard
Summary: This study investigates the decomposition pathways of 1-Ethyl-3-methylimidazolium acetate ([C2Mim][OAc]) through a combination of experiments and computations. The activation energy for the decomposition of [C2Mim][OAc] is found to be around 135 kJ & sdot;mol- 1 in experiments and approximately 142-144 kJ & sdot;mol- 1 in computations. The study reveals that the thermal decomposition of [C2Mim][OAc] is primarily dominated by the SN2 pathway.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Electrochemistry
V. A. Elterman, P. Yu Shevelin, L. A. Yolshina, A. Borozdin
Summary: The mechanism of aluminium reduction in chloroaluminate ionic liquids has revealed heterogeneous kinetics with limiting current values increasing with the concentration of Al2Cl7- anions. Homogeneous chemical reactions may precede the electrochemical reduction of aluminium. Reduction of aluminium from different anions occurs at different overvoltages, with diffusion coefficients of Al2Cl7- anions evaluated at various concentrations. The diffusion layer thickness decreases as the concentration of Al2Cl7- increases.
ELECTROCHIMICA ACTA
(2021)
Article
Thermodynamics
D. A. Kalinyuk, A. I. Druzhinina, L. A. Tiflova, O. V. Dorofeeva, Y. V. Golubev, D. Yu Iliyn, K. D. Semavin, N. S. Chilingarov
Summary: A comprehensive thermodynamic study was conducted on two ionic liquids, EmimCl and BmimCl, using experimental and calculation methods. Various thermodynamic functions, such as standard entropy, heat content, and Gibbs energy, were calculated for both crystalline and liquid phases of EmimCl and BmimCl. Melting parameters and standard enthalpies of dissolution were measured, and standard enthalpies, entropies, and Gibbs energies of formation were calculated. The obtained thermodynamic characteristics were analyzed and compared with literature data.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Article
Engineering, Chemical
Manish Maurya, Praveenkumar Sappidi, Jason E. Bara, C. Heath Turner
Summary: The structures and conformations of imidazolium ionene polymers solvated in 1-ethyl-3-methylimidazolium ionic liquids were investigated using molecular dynamics simulations. The study revealed that the choice of anion in the ionic liquid affects the extension of the ionene chains, and the configuration and dynamics of the ionenes depend on the functionality and architecture of the chain.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Nanoscience & Nanotechnology
Zhang Wendi, Hu Xianwei, Niu Chunbo, Zhang Yifan, Shi Zhongning, Wang Zhaowen
Summary: This study investigates the structures and intramolecular interactions of 1-ethyl-3-methylimidazolium fluoride using quantum chemical analysis. The results demonstrate the presence of ionic bonds and hydrogen bonds in this compound. NBO analysis reveals that the most stable hydrogen bond is formed between the donor C3 atom and the acceptor H6-F20. This finding provides an explanation for the strength of hydrogen bonds.
SCIENCE OF ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Chang-Fei Yu, Shang-Hao Liu, Rui Xia, Ke-Fan Wu
Summary: This study investigates the thermal stability and decomposition characteristics of an imidazole ionic liquid 1-ethyl-3-methylimidazolium bis(trifluor omethylsulfonyl)imide ([Emim][NTf2]). The research combines experimental and theoretical methods to provide insights into the thermal decomposition behavior of ionic liquids.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Edison Correa, Diego Montano, Albeiro Restrepo
Summary: The potential energy surfaces for the interactions between the [EMIM]+ cation and several different anions are explored in detail. The results show that all protons in the cation have high affinities for the anions, with a specific C-H bond in the cation acting as the preferred bonding site. This research provides insights into the difficulties of crystallization in ionic liquids.
Article
Chemistry, Physical
Yan-Zhen Zheng, Rui Zhao, Yu-Cang Zhang, Yu Zhou
Summary: This study investigates the microstructure characteristics of [EMIM][SCN]-methyl acetate-methanol systems and the fundamental reasons behind azeotrope breaking facilitated by the IL entrainer. The results indicate stronger interactions between the IL and methanol, leading to the disturbance of the azeotrope. Various interaction complexes are found, and the IL effectively eliminates azeotropy in the system.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Kirill D. Semavin, Norbert S. Chilingarov, Olga Dorofeeva, Eugene Skokan, Daria A. Kalinyuk, Vitaliy Yu. Markov
Summary: This study investigates the evaporation and thermal decomposition process of 1-ethyl-3-methyl-imidazolium chloride at elevated temperatures. The gas phase composition and its change over time were determined, along with the saturated vapor pressures, vaporization enthalpy, and rate constants of thermolysis reactions. The equilibrium and rate constants for gas-phase thermolysis reactions were calculated using quantum chemical methods, providing a quantitative description of the processes responsible for mass loss.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Ctirad Cervinka, Vojtech Stejfa
Summary: By utilizing molecular dynamics simulations, quantum-chemical calculations, and density functional theory calculations, this study aims to interpret the phase behavior of ionic liquids. Significant correlations between glass transition temperatures and energetic, cohesive, and diffusion-related characteristics are found, with the exception of 1-ethyl-3-methylimidazolium acetate which exhibits unique characteristics hindering its crystallization.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Polymer Science
Jennifer M. Castro, Mercedes G. Montalban, Daniel Domene-Lopez, Ignacio Martin-Gullon, Juan C. Garcia-Quesada
Summary: The behavior of thermoplastic starch (TPS)/polyvinyl alcohol (PVA) films plasticized with the green solvent 1-ethyl-3-methylimidazolium acetate ([Emim(+)][Ac-]) ionic liquid was studied. The addition of [Emim(+)][Ac-] in different concentrations transformed the crystalline structure of starch, increased flexibility, and decreased T-g, making it a potential alternative to conventional polymers.
Article
Engineering, Multidisciplinary
Johannes Kiefer
MEASUREMENT SCIENCE AND TECHNOLOGY
(2020)
Article
Engineering, Multidisciplinary
Christoph Vanselow, Dirk Stoebener, Johannes Kiefer, Andreas Fischer
MEASUREMENT SCIENCE AND TECHNOLOGY
(2020)
Article
Chemistry, Physical
Yu Zhou, Shida Gong, Xianzhen Xu, Zhiwu Yu, Johannes Kiefer, Zonghua Wang
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Engineering, Chemical
Marcus Stuckenholz, Malte F. B. Stodt, Wolfram Schroeer, Johannes Kiefer, Bernd Rathke
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2020)
Article
Thermodynamics
Marisa A. A. Rocha, Daniela Kerle, Johannes Kiefer, Wolffram Schroeer, Bernd Rathke
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2020)
Article
Chemistry, Physical
Sven Diekmann, Esther Dederer, Sven Charmeteau, Sabine Wagenfeld, Johannes Kiefer, Wolfram Schroeer, Bernd Rathke
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Editorial Material
Biochemical Research Methods
Alessandra Durazzo, Massimo Lucarini, Johannes Kiefer, Sarfaraz Ahmed Mahesar
JOURNAL OF SPECTROSCOPY
(2020)
Article
Chemistry, Multidisciplinary
Johannes Kiefer, Marcus Stuckenholz, Claudia Caroline Rullich, Bernd Rathke
APPLIED SCIENCES-BASEL
(2020)
Article
Food Science & Technology
Massimo Lucarini, Alessandra Durazzo, Johannes Kiefer, Antonello Santini, Ginevra Lombardi-Boccia, Eliana B. Souto, Annalisa Romani, Anja Lampe, Stefano Ferrari Nicoli, Paolo Gabrielli, Noemi Bevilacqua, Margherita Campo, Massimo Morassut, Francesca Cecchini
Article
Thermodynamics
Malte F. B. Stodt, Chenyang Liu, Shuiqing Li, Lutz Maedler, Udo Fritsching, Johannes Kiefer
Summary: This study investigates the flame spray pyrolysis of iron oxide nanoparticles using the new reference nozzle SpraySyn and applies the PS-LIBS technique to study particle formation under different precursor solutions. Significant differences in atomic emission spectra are observed when adding 2-ethylhexanoic acid to precursors, enabling differentiation between different particle formation routes. The experimental results provide deep insights into combustion and particle nucleation kinetics in spray flames, with potential applications for numerical simulations.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2021)
Article
Energy & Fuels
Anna Ballhause, Sabine Wagenfeld, Johannes Kiefer, Wolffram Schroeer, Bernd Rathke
Summary: This study systematically investigates the liquid-liquid phase behavior of ternary mixtures of n-hexadecane, its isomer 2,2,4,4,6,8,8-heptamethylnonane, and ethanol as a model system. The binary mixtures show partial miscibility with upper critical solution points, with the behavior of the ternary mixtures examined through quasi-binary subsystems. By changing the mole ratios of the isomers, the phase diagram shifts gradually, allowing for a comprehensive description of the liquid-liquid phase behavior.
Article
Spectroscopy
Johannes Kiefer, Malte F. B. Stodt, Udo Fritsching
Summary: This study proposes and demonstrates two straightforward approaches to identify spatial averaging and estimate the resulting error. By considering simulated Raman spectra, it is shown that the resulting measurement error can be as high as 500 K.
JOURNAL OF RAMAN SPECTROSCOPY
(2021)
Article
Chemistry, Multidisciplinary
Sonali Dubey, Rohit Kumar, Abhishek K. Rai, Jayanta K. Pati, Johannes Kiefer, Awadhesh K. Rai
Summary: The study utilizes laser-induced breakdown spectroscopy (LIBS) and chemometric data analysis to determine the hardness and color sources of gemstones. The relative hardness is determined through correlation and a linear relationship between hardness and plasma excitation temperature is established. Comparing the relative concentration of constituents of gemstones and applying principal component analysis (PCA) allows for rapid classification and discrimination based on variable elemental concentrations and respective hardness.
APPLIED SCIENCES-BASEL
(2021)
Article
Thermodynamics
M. F. B. Stodt, Jan Derk Groeneveld, Lutz Maedler, Johannes Kiefer, Udo Fritsching
Summary: This study investigates the occurrence of in-flight droplet microexplosions (mu-explosions) during flame spray pyrolysis and confirms the findings through single drop experiments. It is found that there are distinct mu-explosions happening at high frequencies during the synthesis of iron oxide nanoparticles. This finding is significant for understanding the role and relevance of mu-explosions in the production and formulation of functional nanoparticles.
COMBUSTION AND FLAME
(2022)
Article
Chemistry, Physical
Yu Zhou, Xianzhen Xu, Zonghua Wang, Shida Gong, Hong Chen, Zhiwu Yu, Johannes Kiefer
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)