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Recently, we introduced a new force field (FF) to simulate transport properties of imidazolium-based room-temperature ionic liquids (RTILs) using a solid physical background. In the present work, we apply this FF to derive thermodynamic,…
The work reports transport and structure properties of the three pyridinium-based ionic liquids (RTILs) - N-butylpyridinium hexafluorophosphate [BPY][PF6], N-butylpyridinium trifluorosulfonate [BPY][TF] and N-butylpyridinium…
Understanding ion-transport under molecular confinement is essential for developing next-generation energy technologies, where ionic motion often occurs within nanoscale or angstrom-scale channels. In this study, we use the model system of…
Room Temperature Ionic Liquids (RTILs) have attracted much of the attention of the scientific community in the past decade due the their novel and highly customizable properties. Nonetheless their high viscosities pose serious limitations…
Ionic liquids constitute a fast growing class of compounds finding multiple applications in science and technology. Morpholinium-based ionic liquids (MBILs) and their mixtures with polar molecular co-solvents are interesting as sustainable…
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…
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…
Here we present a theory of ion aggregation and gelation of room temperature ionic liquids (RTILs). Based on it, we investigate the effect of ion aggregation on correlated ion transport - ionic conductivity and transference numbers -…
Many plastic crystals, molecular solids with long-range, center-of-mass crystalline order but dynamic disorder of the molecular orientations, are known to exhibit exceptionally high ionic conductivity. This makes them promising candidates…
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…
It is well-known that room temperature ionic liquids (RTILs) often adopt a charge-separated layered structure, i.e., with alternating cation- and anion-rich layers, at electrified interfaces. However, the dynamic response of the layered…
Room-temperature ionic liquids (RTIL) are a new class of organic salts whose melting temperature falls below the conventional limit of 100C. Their low vapor pressure, moreover, has made these ionic compounds the solvents of choice of the…
We investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5 M $\mathrm{LiPF_6}$ in water and acetonitrile under uniform electric fields, we…
Based on classical molecular dynamics simulations, we discuss the impact of Coulombic interactions on a comprehensive set of properties of room temperature ionic liquids (RTILs) containing 1,3 dimethylimidazolium (MMIM+), N butylpyridinium…
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…
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…
Room temperature Ionic liquids (RTIL) received considerable attention as a new class of materials with fundamental importance for energy storage \cite{Armand2009, Uesugi2013} and active lubrication \cite{Palacio2010, Dold2015, Smith2013a}.…
Solvents comprise two thirds of all industrial emissions. Traditional organic solvents easily reach the atmosphere as they have high vapor pressure and are linked to a host of negative environmental effects including climate change, urban…
Room Temperature Ionic Liquids (RTILs) are molten salts which exhibit uniques physical and chemical properties, commonly harnessed for lubrication and energy applications. The pure ionic nature of RTIL leads to strong electrostatic…
Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…