Ontology highlight
ABSTRACT:
SUBMITTER: Duignan TT
PROVIDER: S-EPMC5625628 | biostudies-literature | 2017 Sep
REPOSITORIES: biostudies-literature
Duignan Timothy T TT Baer Marcel D MD Schenter Gregory K GK Mundy Christopher J CJ
Chemical science 20170704 9
Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction potentials with molecular dynamics simulation (DFT-MD) combined with a modified version of the quasi-chemical theory (QCT) to calculate these energies for the lithium and fluoride ions. A method to correct for the error in the DFT functional is developed and v ...[more]