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<p>Ionic liquids (IL) are remarkable green solvents, which find applications in many areas of nano- and
biotechnology including extraction and purification of value-added compounds or fine chemicals. These
liquid salts possess versatile solvation properties that can be tuned by modifications in the cation or anion
structure. So far, in contrast to the great success of theoretical and computational methodologies applied
to other fields, only a few IL models have been able to bring insights towards the rational design of such
solvents. In this work, we develop coarse-grained (CG) models for imidazolium-based ILs using a new
version of the Martini force field. The model is able to reproduce the main structural properties of pure ILs,
including spatial heterogeneity and global densities over a wide range of temperatures. More importantly,
given the high intermolecular compatibility of the Martini force field, this new IL CG model opens the
possibility of large-scale simulations of liquid-liquid extraction experiments. As examples, we show two
applications, namely the extraction of aromatic molecules from a petroleum oil model and the extraction of
omega-3 polyunsaturated fatty acids from a fish oil model. In semi-quantitative agreement with the
experiments, we show how the extraction capacity and selectivity of the IL could be affected by the cation
chain length or addition of co-solvents.
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ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field
