PMV for LiCl salt rises and water falls up to 6.7 M then reverses as three- and four-body ion clusters form; MD polyhedral partitioning of snapshots quantitatively matches the experimental curve while Raman and DFT detail water electrostriction.
On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations , volume =
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Beyond the Virial Expansion: Microscopic Origins of Partial Molar Volumes in LiCl Solutions
PMV for LiCl salt rises and water falls up to 6.7 M then reverses as three- and four-body ion clusters form; MD polyhedral partitioning of snapshots quantitatively matches the experimental curve while Raman and DFT detail water electrostriction.