相关论文: Multigranular modeling of ionic liquids
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…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
The growing interest in energy applications of molten salts is justified by several of their properties. Their possibilities of usage as a coolant, heat transfer fluid or heat storage substrate, require thermo-hydrodynamic refined…
Ionic liquid crystals (ILCs) are anisotropic mesogenic molecules which additionally carry charges. This combination gives rise to a complex interplay of the underlying (anisotropic) contributions to the pair interactions. It promises…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Despite the widespread use of zeolites in chemical industry, their formation process is not fully understood due to the complex and heterogeneous structure of traditional synthesis media. Hydrated silicate ionic liquids (HSILs) have been…
Ionic liquids, salts in the liquid state under ambient conditions, are of great interest as precision lubricants. Ionic liquids form layered structures at surfaces, yet it is not clear how this nano-structure relates to their lubrication…
The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…
We present a theoretical study of the influence of the molecular geometry of the cation on the response of ionic liquid (IL) to confinement and mechanical strain. The so-called {\it tailed} model includes a large spherical anion and…
Ionic liquids (IL) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations are essential for better understanding the complex phenomena occurring…
This work describes the experimental and theoretical study of the nonlinear optical properties of the imidazolium cation based ionic liquids and the corresponding thermo-optical parameters. Experimental results of nonlinear optical…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
The material dispersion of the [Ckmim][BF4] (k = 2,3,4,6,7,8,10) family of ionic liquids is measured at several temperatures over a broad spectral range from 300 nm to 1550 nm. The experimental curves are fitted to a modified…
An important question in understanding the structure of ionic liquids is whether ions are truly "free" and mobile which would correspond to a concentrated ionic melt, or are rather "bound" in ion pairs, that is a liquid of ion pairs with a…
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…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
Capture and conversion of CO2 are of great importance for environment-friendly and sustainable development of human society. Poly(ionic liquid)s (PILs) combine some unique properties of ILs with that of polymers and are versatile materials…
Ionic liquids have generated interest in applications as lubricants and as additives to conventional lubricants due to their unique physical properties. In these applications, the liquid thin film can be subjected simultaneously to…
Room temperature ionic liquids show great promise as electrolytes in various technological applications, such as energy storage or electrotunable lubrication. These applications are particularly intriguing due to the specific behavior of…
Molecular dynamics simulations were employed to study the wetting behavior of nanoscale aqueous hydrophilic and hydrophobic Imidazolium based ionic liquid (IL) droplets on a solid graphite substrate subjected to the perpendicular electric…