(223aj) Electrowetting of Electrolyte Aqueous Solutions: Simulation Study in an Open Statistical Ensemble, Confined Geometry, and Electric Field
- Conference: AIChE Annual Meeting
- Year: 2014
- Proceeding: 2014 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Monday, November 17, 2014 - 6:00pm-8:00pm
Phenomena observed at liquid-solid interfaces in the presence of an external electric field have been studied at molecular scale. Of particular interest were density and concentration profiles, pressure tensor components, and wetting free energy. For this purpose, a novel efficient method for computer simulations in an open statistical ensemble, that allows studying aqueous solutions of electrolytes at these conditions, has been developed. The method simulates confined solutions at prescribed chemical potential values of its individual species. The particles are inserted/deleted to/from a nanopore through a sequence of intermediate states containing fractional particles that are partially coupled to the solution.
The method has been applied to aqueous solutions of NaCl confined in nanopores of various widths and considered to be in equilibrium with infinite bulk reservoirs of various concentrations at ambient pressure and temperature.