Related papers: Hydrogen Fluoride Capture by Imidazolium Acetate I…
Hydrogen bonding is a phenomenon of paramount importance in room-temperature ionic liquids. The presence or absence of the hydrogen bond drastically alternates self-diffusion, shear viscosity, phase transition points, and other key…
Ionic liquids (ILs) constitute one of the most active fields of research nowadays. Many organic and inorganic molecules can be converted into ions via relatively simple procedures. These ions can be combined into ILs. Amino acid based ILs…
Carbon dioxide, CO2, capture by room-temperature ionic liquids (RTILs) is a vivid research area featuring both accomplishments and frustrations. This work employs the PM7-MD method to simulate adsorption of CO2 by 1,3-dimethylimidazolium…
The development of novel task-specific ionic liquids (ILs) represents an essential challenge in modern organic and physical chemistries. Recently we reported surface-active ILs contained the two well-known organic cations…
The thermo-kinetic inhibition mechanism of six imidazolium-based ionic liquids (ILs) on methane clathrate hydrate formation and growth is studied in this work using classical molecular dynamics (MD) simulation. The ionic liquids…
Ionic liquids have attracted a lot of research attention for their applications in novel optoelectronic structures and devices as an optical means of regulating electricity. Although the electro-optic effect of ionic liquids is mentioned in…
Imidazolium cations are promising for anion exchange membranes, and electrochemical applications and gas capture. They can be chemically modified in many ways including halogenation. Halogenation possibilities of the imidazole ring…
We present an AI-driven approach to discover compounds with optimal properties for CO2 capture from flue gas-refinery emissions' primary source. Focusing on ionic liquids (ILs) as alternatives to traditional amine-based solvents, we…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
Abstract. Ionic liquids (ILs) constitute an emerging field of research. New ILs are continuously introduced involving more and more organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their…
Global warming is seen as a drastic environmental problem nowadays. Carbon dioxide (CO 2 ) concentration in the Earth's atmosphere is linked to the average temperature on the surface of the planet. Carbon capture and storage is an important…
We study ionic liquids composed 1-alkyl-3-methylimidazolium cations and bis(trifluoromethyl-sulfonyl)imide anions ([C$_n$MIm][NTf$_2$]) with varying chain-length $n\!=\!2, 4, 6, 8$ by using molecular dynamics simulations. We show that a…
Ionic liquids (ILs) feature a tailorable and wide range of structural, chemical and electronic properties that make this class of materials suitable to a broad variety of forefront applications in next-generation electronics. Yet, their…
Humid hydrophobic ionic liquids, widely used as electrolytes, have narrowed electrochemical windows, because their water, absorbed on the electrode surface, gets involved in electrolysis. In this work, we performed molecular dynamics…
Due to the hydrolytic instability of $LiPF_6$ in carbonate-based solvents, HF is a typical impurity in Li-ion battery electrolytes. HF significantly influences the performance of Li-ion batteries, for example by impacting the formation of…
The hydrogen fluoride (HF) molecule is seen in absorption in the interstellar medium (ISM) along many lines of sight. Surprisingly, it is observed in emission toward the Orion Bar, which is an interface between the ionized region around the…
The removal of residual hydrogen disorder from various phases of ice with acid or base dopants at low temperatures has been a focus of intense research for many decades. As an antipode to these efforts, we now show using neutron diffraction…
We have determined the temperature dependence of the solvation behavior of a large collection of light gases in imidazolium-based Ionic Liquids (ILs) with the help of extensive molecular dynamics simulations. The solubility of molecular…
Imidazolium-based ionic liquids are widely used in conjunction with molecular liquids for various applications. Solvation, miscibility and similar properties are of fundamental importance for successful implementation of theoretical…
The fundamental aspect of physics of ferroelectric materials is the screening of uncompensated bound charges by the dissociative adsorption of ionic charges from the environment. The adsorption of ions can be especially strong when the…