Atomic coordinates align function

In addition to AIMD simulation of bulk-phase ionic liquids, scientists have extended the simulation to mixed systems. Kirchner et al. studied a one-to-one mixture of EmimSCN and EmimCl. The results showed that the coordination of the anion to the most acidic hydrogen atoms in the system correlates with its basicity. The addition of the chloride anion has an important non-ideal influence on the complete system and changes the types of interactions present. Bhargava and Balasubramanian implemented an AIMD simulation of BmimPF6-C02 system. The results implied that the solvation of CO2 in Bmim PFg is primarily facilitated by the anion, as observed from the radial and spatial distribution functions. CO2 molecules were aligned tangent to the PFg spheres and were most probably located inside the octahedral voids of the anion. 

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