Chapter 11 Ab initio and molecular dynamics studies of cationwater interactions
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Ground state monohydrate and hexahydrate structures and binding energies for Na+, Li+, Mg++, Be++, Al+++, and Cr+++ are analyzed using density functional theory (DFT). Polarization effects due to ion-water interactions are investigated within a framework of classical electrostatics. Effective potential functions for the representation of short-range interactions are obtained on the basis of the DFT results. Molecular dynamics simulations are used to test the effect of force fields on the structure and dynamics of water molecules surrounding the ionic first shell over a wide range of temperatures and densities. 1999 Elsevier B.V. All rights reserved.
Theoretical and Computational Chemistry
author list (cited authors)
Balbuena, P. B., Wang, L., Li, T., & Derosa, P. A.
complete list of authors
Balbuena, PB||Wang, L||Li, T||Derosa, PA