相关论文: Multigranular modeling of ionic liquids
Ionic liquid ion sources are a promising technology that can be used for many applications from space propulsion to focused ion beam microetching. Ionic liquid ion sources produce ion beams by extracting single ions and metastable solvated…
We report results of molecular dynamics simulations characterizing the solvation and interaction of small apolar particles such as methane and Xenon in imidazolium-based ionic liquids (ILs). The simulations are able to reproduce…
Ionic microgel particles are intriguing systems in which the properties of thermo-responsive polymeric colloids are enriched by the presence of charged groups. In order to rationalize their properties and predict the behaviour of microgel…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
Ionic liquids (ILs) gain much interest as possible electrolytes in the next generation of mixed-solid Li-ion batteries. However, such properties of ionic liquids as melting transition, diffusion, strength and structure of hydrogen bond…
The ionic-liquid-gating technique can be applied to the search for novel physical phenomena at low temperatures because of its wide controllability of the charge carrier density. Ionic-liquid gated field-effect transistors are often fragile…
The liquidus temperature is an important parameter in understanding the crystalline behavior of materials and in the operation of blast furnaces. Its modeling can be carried out by linear and nonlinear methods through data, considering the…
The model of dipole fluid for the ionic liquids similar to the molten NaCl is proposed. The estimates for the critical parameters are obtained with the help of the van der Waals equation of state. The influence of the rotation on the…
The elastic properties of granular hydrogels are commonly characterised under wet conditions, yet the influence of capillary interactions remains unclear. In practical applications, hydrogels operate in aqueous environments containing…
Ion Coulomb crystals (ICC), formed by atomic ions at low temperatures in radiofrequency and Penning ion traps, are structures that have remarkable properties and many applications. Images of Coulomb crystals are striking and reveal the…
The static and the dynamic properties of a size-polydisperse model ionic liquid is studied using molecular dynamics simulations. Here, size of the anions is derived from a Gaussian distribution while keeping cation size fixed, resulting in…
We have used molecular dynamics simulations to study the effect of water on the wetting behavior and the interfacial structure of ionic liquid (IL) 1-ethyl-3-methylimidazolium boron tetrafluoride[EMIM][BF4] droplets on graphite surfaces…
We develop a simulation method which allows us to calculate the critical micelle concentrations for ionic surfactants in the presence of different salts. The results are in good agreement with the experimental data. The simulations are…
The emissions of Taylor cones from a wide range of ionic liquids (ILs) have been tested in vacuo in an attempt to identify what physical properties favor the purely ionic regime (PIR). This regime is well known in the case of Taylor cones…
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 -…
Mesoporous systems are ubiquitous in membrane science and applications due to their high internal surface area and tunable pore size. A new synthesis pathway of hydrolytic ionosilica films with mesopores formed by ionic liquid (IL)…
Heat transfer in liquids is a very challenging problem as it combines the competing effect of high frequency oscillations, which dominate liquid heat capacity, and diffusive motion, which enables transport macroscopic flow. This issue is…
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…
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…