A Lennard-Jones plus Coulomb potential for Al3+ ions in aqueous solutions
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چکیده
منابع مشابه
A Lennard-Jones plus Coulomb potential for Al3+ ions in aqueous solutions.
We developed a simple pair-additive Lennard-Jones plus Coulomb potential for molecular simulations of the trivalent cation Al(3+) in water which accounts reasonably well for the behavior of aluminum aqueous solutions. The model predicts an octahedral first hydration shell containing 6 water molecules and a trigonal second shell with 12 molecules on average, in good agreement with the available ...
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The analogue of the hydrophobic hydration is explored for Lennard-Jones solutions. The free energy of solvation and its temperature derivatives, both in the constant-pressure process and in the constant-volume process, are obtained numerically for a variety of the size and energy parameters for the solute-solvent Lennard-Jones potential. We identify in the parameter space a region in which the ...
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The Lennard-Jones potential for an atom inside a conducting spherical cavity is derived. The interest is in possible anomalous effects near the focal point of a cavity viewed as a spherical mirror. We find a smooth dependence of the potential on the distance of the atom from the surface of the cavity. 1 Plane Mirror and the C3 coefficient Let us consider first a plane mirror, assumed to lie in ...
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It was recently shown that vapor-liquid coexistence densities derived from Mie and Yukawa models collapse to define a single master curve when represented against the difference between the reduced second virial coefficient at the corresponding temperature and that at the critical point. In this work, we further test this proposal for another generalization of the Lennard-Jones pair potential. ...
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We characterize the circular periodic solutions of the generalized Lennard–Jones Hamiltonian system with two particles in Rn, and we analyze what of these periodic solutions can be continued to periodic solutions of the anisotropic generalized Lennard–Jones Hamiltonian system. We also characterize the periods of antiperiodic solutions of the generalized Lennard–Jones Hamiltonian system on R2n, ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2010
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3364110