Solvation properties, ionic liquids dynamic simulation

Li, Z. Smith, G. D. Bedrov, D., Li+ Solvation and Transport Properties in Ionic Liquid/ Lithium Salt Mixtures A Molecular Dynamics Simulation Study. J. Phys. Chem. B 2012, 116, 12801-12809. 

Molecular simulations have been used to obtain thermodynamic properties and phase equilibria data of ionic liquid systems (i) Monte Carlo simulation techniques were employed to predict the solubility of gases and water in ionic liquids and (ii) molecular dynamics simulations were used to investigate the solvation dynamics of water and various organics in ionic liquids. ... 

Computer simulations of ionic liquids have largely focused on the development of force field parameters specific to an ionic liquid or an ionic liquid family [17-23]. In addition to simulation of structural, dynamical, electric, and thermodynamic properties of several pure ionic liquids [24-26], the solvation of small solutes in ionic liquids has also been investigated [27-31]. Compatibility of ionic liquids and cellulose... 

Water is well known for its unusual properties, which are the so-called "anomalies" of the pure liquid, as well as for its special behavior as solvent, such as the hydrophobic hydration effects. During the past few years, a wealth of new insights into the origin of these features has been obtained by various experimental approaches and from computer simulation studies. In this review, we discuss points of special interest in the current water research. These points comprise the unusual properties of supercooled water, including the occurrence of liquid-liquid phase transitions, the related structural changes, and the onset of the unusual temperature dependence of the dynamics of the water molecules. The problem of the hydrogen-bond network in the pure liquid, in aqueous mixtures and in solutions, can be approached by percolation theory. The properties of ionic and hydrophobic solvation are discussed in detail. 

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