Jose Nuno CANONGIA LOPES1, Karina SHIMIZU1, Adilson ALVES DE FREITAS1, João Nuno DOURADO AFONSO1
1Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Lisboa, Portugal
In this presentation, we will show how interactions and structure of ionic liquids placed at different types of can be probed at a molecular level using ab initio and molecular dynamics (MD) methodologies.
The first part of the discussion will focus on the unique and complex properties of ILs as pure substances including the existence of an extended and flexible polar network and the possibility of a second nano-segregated subphase containing the nonpolar residues of the molecular ions that constitute some ILs and how such unique properties must adapt when one departs from a bulk phase and reaches the vicinity of an interface.
The discussion will then be extended to IL plus molecular species mixtures/solutions forming different types of interface. In this context the concept of ILs as charge templates for the electronic make-up of other molecular species will be analyzed at length. Finally, such concept will be applied to ILs adsorbed over a) solid substrates (glass, MOFs), b) at the liquid-air or liquid vacuum interface, or c) forming films at the water-vacuum interface. The three panels of the figure attached to this abstract are simulation snapshots illustrating each situation.