Molecular dynamics simulation study of distribution and dynamics of aqueous solutions of uranyl ions: the effect of varying temperature and concentration-Reference-Cited by-同舟云学术

Molecular dynamics simulation study of distribution and dynamics of aqueous solutions of uranyl ions: the effect of varying temperature and concentration

Published:2015 Issue:41 Volume:17 Page:27840-27850
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Chopra Manish¹²³⁴,Choudhury Niharendu⁵²³⁴

Affiliation:

1. Radiation Safety Systems Division

2. Bhabha Atomic Research Centre

3. Mumbai – 400 085

4. India

5. Theoretical Chemistry Section

Abstract

Orientational distribution and dynamics of aqueous solutions of uranyl ions are studied at different concentrations and temperatures using molecular dynamics simulations.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP03769G

Reference44 articles.

1. Hydration of uranyl (UO22+) cation and its nitrate ion and 18-crown-6 adducts studied by molecular dynamics simulations

2. Selective complexation of UO 2 2+ by the calix[6]arene6? anion: Structure and hydration studied by molecular dynamics simulations

3. Force Field Development for Actinyl Ions via Quantum Mechanical Calculations: An Approach to Account for Many Body Solvation Effects

4. Theoretical Studies on the UO22+ and Sr2+ Complexation by Phosphoryl-Containing OPR3 Ligands: QM ab Initio Calculations in the Gas Phase and MD FEP Calculations in Aqueous Solution

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