engleski

Density coorelations in water and organic solvents

The radial distribution functions of water models as well as methanol and acetone models are revisited with the aim of determining the structure beyond the first neighbours which lies in the medium of long range intermolecular distances. The limit of radial distribution function it is discussed in relation to the reproducibility of experimental Kirkwood-Buff integrals (KBI). The convergence of the Lennard-Jones and Coulomb parts of the energies is equally tested. We show that the differences between water models and also between water and organic solvent, as seen in the KBI and energies reveals the underlying complexities of their structures.

radial distribution function; Kirkwood-Buff integral

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