Solvation Properties of Ions in Confined Aqueous Solutions from First Principles Molecular Dynamics*

The physiochemical properties of solvated ions in extreme conditions, such as nanoconfinement, are critical to the engineering of novel energy technologies. In this work, we compare the properties of various alkali halide solutions in the bulk and under confinement in single-walled carbon nanotubes of 1.5 nm diameter, as obtained from first-principles molecular dynamics simulations [1]. In particular, we present an analysis of solvation structures and hydrogen bond characters as a function of ionic species and the degree of confinement. In addition, we discuss the self-diffusion of ions and water, as well as the local and global effects of ions on the structure and dynamics of liquid water.
[1] www.qboxcode.org