Jump to main content
Jump to site search

Issue 38, 2013
Previous Article Next Article

Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) ions with water

Author affiliations

Abstract

Intra- and intermolecular force field parameters for the interaction of actinyl ions (AnO2n+, where, An = U, Np, Pu, Am and n = 1, 2) with water have been developed using quantum mechanical calculations. Water was modeled with the extended simple point charge potential (SPC/E). The resulting force field consists of a simple form in which intermolecular interactions are modeled with pairwise Lennard-Jones functions plus partial charge terms. Intramolecular bond stretching and angle bending are treated with harmonic functions. The new potentials were used to carry out extensive molecular dynamics simulations for each hydrated ion. Computed bond lengths, bond angles and coordination numbers agree well with known values and previous simulations. Hydration free energies, computed from molecular dynamics simulations as well as from quantum simulations with a solvation model, were in reasonable agreement with estimated experimental values.

Graphical abstract: Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) ions with water

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 13 Jun 2013, accepted on 08 Aug 2013 and first published on 09 Aug 2013


Article type: Paper
DOI: 10.1039/C3CP52444B
Citation: Phys. Chem. Chem. Phys., 2013,15, 15954-15963
  •   Request permissions

    Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) ions with water

    V. Pomogaev, S. P. Tiwari, N. Rai, G. S. Goff, W. Runde, W. F. Schneider and E. J. Maginn, Phys. Chem. Chem. Phys., 2013, 15, 15954
    DOI: 10.1039/C3CP52444B

Search articles by author