INVESTIGADORES
DEL POPOLO Mario Gabriel
congresos y reuniones científicas
Título:
ab-initio simulation of a room temperature molten salt
Autor/es:
M. G. DEL PÓPOLO , J. KOHANOFF AND R. M. LYNDEN-BELL
Lugar:
Leicester, UK
Reunión:
Congreso; CCP5 Annual Meeting 2004; 2004
Resumen:
Room Temperature Ionic Liquids (RTIL) have recently come into focus as a green alternative to traditional organic solvents for chemical synthesis. Amongst the various green properties of RTIL, probably the most relevant one is their negligible volatility. In addition, RTIL are being used in other areas such as electrochemistry, where their electrostatic properties such as screening or conductivity are exploited.     Ionic Liquids are complex fluids formed by highly asymmetric organic cations paired with bulky inorganic anions. Their structure results from a balance between molecular packing and screening which in turn depends sensibly on the intermolecular interactions.    In the past years some research has been performed on the structure of RTIL using polarisable and non-polarisable force fields. Good general agreement with neutron scattering experiments has been observed, although some discrepancies still remains unsolved. In this work we present results based on ab-initio Molecular Dynamics simulations of the model ionic liquid dimethylimidazolium chloride. Excellent agreement with the experimental structure is found.  We discuss our results on the light ofsite-site and three-dimensional distribution functions, electronic structure features and the nature of the interactions between cation hydrogens and anions.