Analysis of the bulk and surface-induced structure of electrolyte solutions using intergral equation theories (Q1913751)

We have developed robust and efficient numerical methods for solving integral equations describing electrolyte solutions. These methods are hybrids of Newton-Raphson and Picard iterations and have been obtained as extended versions of the previous methods for pure solvents by solving nontrivial problems posed by the inclusion of ions. A discussion of some special treatments that need to be considered for asymmetric anions and cations is included. These methods have been demonstrated using the full reference hypernetted-chain theory for various sizes of ions in a wide range of ionic concentrations.