Solvation enthalpies of various ions in water and heavy water

CV Krishnan, HL Friedman - The Journal of Physical Chemistry, 1970 - ACS Publications
… For these ions and for several oxyanions theenthalpy of … to the enthalpy of solvation of the
ion, while for the halide ions the … ions on the relative fugacities of H2160 and H2180 in water

The solvation of Na+ in water: First-principles simulations

JA White, E Schwegler, G Galli, F Gygi - The Journal of Chemical …, 2000 - pubs.aip.org
… In this paper we focus on the solvation of the sodium ion in water and present the results of
… and theoretical investigations have been carried out to study the solvation of Na in water, …

Solvation and hydration of proteins and nucleic acids: a theoretical view of simulation and experiment

V Makarov, BM Pettitt, M Feig - Accounts of chemical research, 2002 - ACS Publications
solvation but even local hydration patterns are more accurately discussed in the context of
water distributions rather than individual molecules of water. … of ions on the water structure are …

Solvation of transition metal ions by water. Sequential binding energies of M+ (H2O) x (x= 1-4) for M= Ti to Cu determined by collision-induced dissociation

NF Dalleska, K Honma, LS Sunderlin… - Journal of the …, 1994 - ACS Publications
water molecules to the first-row transition metalpositive ions as determined by CID in a guided
ion … For clusters with one and two water ligands, the theoretical predictions7 agree quite …

Like-Charge Attraction of Molecular Cations in Water: Subtle Balance between Interionic Interactions and Ionic Solvation Effect

T Inagaki, S Aono, H Nakano… - The Journal of Physical …, 2014 - ACS Publications
… for selected ion pairs for examining the dependence of free energy profiles on solvation
models… interactions and ionic solvation effects that determines the stability of ion pairs in solution. …

Solvation structures of calcium and magnesium ions in water with the presence of hydroxide: a study by deep potential molecular dynamics

J Liu, R Liu, Y Cao, M Chen - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
… effects on the solvation structure of Ca 2+ than … water molecules surrounding the cation.
Through the time correlation functions, we conclude that the water molecules in the first solvation

A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

A Bankura, B Santra, RA DiStasio Jr, CW Swartz… - Molecular …, 2015 - Taylor & Francis
… which is indicative of a significantly disordered first solvation shell. By performing a series of
… that the solvated ion orbital energy levels (unlike the band structure of liquid water) strongly …

Dependence of ion hydration on the sign of the ion's charge

A Grossfield - The Journal of chemical physics, 2005 - pubs.aip.org
… first solvation shell surrounding cations is frustrated by competition between ion-water and
water-water interactions, solvation of anions is compatible with good water-water interactions. …

Density functional theory based molecular-dynamics study of aqueous iodide solvation

JM Heuft, EJ Meijer - The Journal of chemical physics, 2005 - pubs.aip.org
… the solvation of iodide in water using density functional theory … a study of the solvation of
the iodide ion, employing ab initio … largest ionic radius and the weakest ion-water interaction. …

Water solvation properties: an experimental and theoretical investigation of salt solutions at finite dilution

DA Schmidt, R Scipioni, M Boero - The Journal of Physical …, 2009 - ACS Publications
… show that salt ions modify the IR properties of water as a … Both theory and experiments indicate
a lowering of dipole … and second solvation shells not being polarized to the extent of water