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Computer simulations of aqua metal ions for accurate reproduction of hydration free energies and structures
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Image of FIG. 1.
FIG. 1.

Thermodynamic cycle for hydration free energy calculations.

Image of FIG. 2.
FIG. 2.

Linear relationship between the MM potential energy of the hexahydrated complex and the corresponding calculated hydration free energy. Black squares show the hydration free energies and MM potential energies calculated from the initial LJ parameters that are directly derived from QM potential energies, while red circles represent the calculated energies from the final refined LJ parameters.

Image of FIG. 3.
FIG. 3.

The energy derivatives ( and ) as functions of the coupling parameter .

Image of FIG. 4.
FIG. 4.

Calculated RDFs and corresponding hydration numbers of metal ions in aqueous solutions.


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Table I.

Refined LJ parameters for metal-oxygen vdW interactions in ion-water complex. is in angstrom unit and in kJ/mol.

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Table II.

Hydration free energies (in kJ/mol) for metal ions along with experimental values reported by Marcus (Ref. 3).

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Table III.

Calculated structural parameters of metal ions in aqueous solution. and (in angstrom) denote the positions of the first and second RDF peaks, respectively. and denote the number of water molecules in the first and second hydration shells, respectively. Available experimental data are shown in parentheses. For the results from two QM MD simulations are listed.

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Table IV.

Calculated dynamical properties: self-diffusion coefficient (, in ) and MRT (, in picosecond). Experimental estimations of self-diffusion coefficients are shown in parentheses (Ref. 55).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Computer simulations of aqua metal ions for accurate reproduction of hydration free energies and structures