Home
Resources
Publications
Communication: Hydration Structure and Polarization of Heavy Alkali Ions: A First Principles Molecular Dynamics Study of Rb+ and Cs+

Communication: Hydration Structure and Polarization of Heavy Alkali Ions: A First Principles Molecular Dynamics Study of Rb+ and Cs+

Takashi Ikeda, Mauro Boero

J Chem Phys. 2012 Jul 28;137(4):041101.

PMID: 22852590

Abstract:

Hydration structure and polarization of Rb(+) and Cs(+) in liquid water at ambient conditions were studied by first principles molecular dynamics. Our systematic analysis of the relevant electronic structures, based on maximally localized Wannier functions, revealed that the dipole moment of H(2)O molecules in the first solvation shell of the ions slightly increases with increasing the atomic number. We also found that the polarization of heavy alkali ions, particularly Cs(+), tends to stabilize a peculiar asymmetric hydration structure with relevant consequences in the extraction of the harmful (137)Cs resulting from nuclear wastes.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP12026050	Rubidium hydroxide hydrate		12026-05-0	Price

As a specialist in analytical chemical Products, Alfa Chemistry offers consumers a wealth of raw materials and a full range of technologies and services.

QUICK LINKS

HEADQUARTERS

Tel:

Fax:

Email: