Analysis of the bulk and surface-induced structure of electrolyte solutions using intergral equation theories
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.
hybrids of Newton-Raphson and Picard iterations
scientific article; zbMATH DE number 881883