Help Privacy Policy Disclaimer
  Advanced SearchBrowse




Journal Article

Pair correlations in an NaCl-SPC water model : Simulations versus extended RISM computations


Hummer,  Gerhard       
Department of Molecular Biology, MPI for Biophysical Chemistry, Max Planck Society;

Soumpasis,  Dikeos M.
Department of Molecular Biology, MPI for Biophysical Chemistry, Max Planck Society;

External Resource

(Any fulltext)

Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available

Hummer, G., Soumpasis, D. M., & Neumann, M. (1992). Pair correlations in an NaCl-SPC water model: Simulations versus extended RISM computations. Molecular Physics, 77(4), 769-785. doi:10.1080/00268979200102751.

Cite as: https://hdl.handle.net/21.11116/0000-0009-23B1-7
The ten pair correlation functions characterizing the equilibrium structure of a simple electrolyte such as NaCl-water and previously obtained for a NaCl-SPC water model within the extended RISM framework are tested against molecular dynamics, constrained dynamics and Monte Carlo simulations employing Ewald and reaction field schemes for a high-temperature, highpressure thermodynamic state where all these approaches become simultaneously feasible. The O-O, H-H, Cl-O, and Na-Na RISM correlations are in good agreement with the simulation data. The Na-O, Na-H, and Na-Cl results agree in phase, but the RISM peaks are too small. Distinct differences in the position of the first peak are observed in the case of the O-H, Cl-H, and Cl-Cl pair correlations. These results provide evidence that the main reason for these discrepancies are the statistical approximations involved in the extended RISM scheme.