Comparative study of external electric field and potential effects on liquid water ions

Molecular dynamics simulations were used extensively in the last decades to study influence of an external electric field on many physical processes water, including mobility ions, field-induced vaporisation, and electrowetting. In most these studies, was applied as force all atoms simulation. While such approach is intuitive straightforward, it neither captures shielding by water nor any interfacial effect. The Constant Electrode Potential Method (CPM) allows for be a system level, resembling experimental settings accounting effects water. this work, CPM method has been implemented surface tension compare that conventional method, addition computing mobilities Na+ Cl− ions at liquid–vapor interface. two approaches yield similar trend variation with field. predicts weaker comparison maximum reported difference being 36% value.