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Single particle dynamics in ionic liquids of 1-alkyl-3-methylimidazolium cations.
A comparative physical picture of time scales for distinct dynamical processes in ionic liquids is provided. Expand
Structure of ionic liquids of 1-alkyl-3-methylimidazolium cations: a systematic computer simulation study.
Partial structure factors of 1-butyl- and 1-octyl- derivatives display a peak at a wave vector smaller than the main peak, indicating the occurrence of an intermediate range order in these ionic liquids due to the presence of long alkyl chains. Expand
Collective excitations in an ionic liquid.
Collective dynamics in a representative model of ionic liquids, namely, 1-butyl-3-methylimidazolium chloride, have been revealed by molecular dynamics simulation and a wave vector dependent viscosity eta(k) has been evaluated, whose low-k limit gives eta in reasonable agreement with experimental data. Expand
Monte Carlo–quantum mechanics study of the UV–visible spectrum of benzophenone in water
The ultraviolet–visible (UV–Vis) absorption spectrum of benzophenone is characterized by two broad bands associated to a weak n–π* and a strong π–π* transition. The theoretical description of theExpand
Unraveling Dynamical Heterogeneity in the Ionic Liquid 1-Butyl-3-methylimidazolium Chloride
Heterogeneous dynamics within a time range of nanoseconds was investigated by molecular dynamics (MD) simulations of 1-butyl-3-methylimidazolium chloride ([bmim]Cl). After identifying groups of fastExpand
Influence of the water content on the structure and physicochemical properties of an ionic liquid and its Li+ mixture.
The experimental results suggest a break of the interactions between Li(+) and Tf2N(-) anions in the strong aggregates formed in driedLi(+) mixtures, modifying the size and physicochemical nature of these aggregates. Expand
Monte Carlo study of the temperature dependence of the hydrophobic hydration of benzene
Abstract We present results for the temperature dependence of the hydrophobic hydration of benzene in water. Using long Monte Carlo simulations, we studied structural characteristics of the systemExpand
Physicochemical properties of three ionic liquids containing a tetracyanoborate anion and their lithium salt mixtures.
Two new and one known IL containing the tetracyanoborate anion ([B(CN)4]) as the anionic species are described, which have high thermal and chemical stabilities, with almost twice the ionic conductivity of the [Tf2N] ILs and provide a greater role for the Li(+) ion throughout the conductivity process. Expand
Molecular dynamics simulation of molten sodium chlorate
Molecular dynamics (MD) simulation has been used in a detailed investigation of structure and dynamics of molten sodium chlorate, NaClO3. Results obtained with nonpolarizable and polarizable modelsExpand
Abstract Monte Carlo simulations of one and two benzene molecules in water have been performed to analyze the hydrophobic hydration and hydrophobic interaction effects. Also, Monte Carlo structuresExpand