Water-Mediated Differential Binding of Strontium and Cesium Cations in Fulvic Acid

The Journal of Physical Chemistry. B
Biswajit SadhuTusar Bandyopadhyay

Abstract

The migration of potentially harmful radionuclides, such as cesium ((137)Cs) and strontium ((90)Sr), in soil is governed by the chemical and biological reactivity of soil components. Soil organic matter (SOM) that can be modeled through fulvic acid (FA) is known to alter the mobility of radionuclide cations, Cs(+) and Sr(2+). Shedding light on the possible interaction mechanisms at the atomic level of these two ions with FA is thus vital to explain their transport behavior and for the design of new ligands for the efficient extraction of radionuclides. Here we have performed molecular dynamics, metadynamics simulations, and density-functional-theory-based calculations to understand the binding mechanism of Sr(2+) and Cs(+) cations with FA. Our studies predict that interaction of Cs(+) to FA is very weak as compared with Sr(2+). While the water-FA interaction is largely responsible for the weak binding of Cs(+) to FA, leading to the outer sphere complexation of the ion with FA, the interaction between Sr(2+) and FA is stronger and thus can surpass the existing secondary nonbonding interaction between coordinated waters and FA, leading to inner sphere complexation of the ion with FA. We also find that entropy plays a dominant rol...Continue Reading

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Citations

Sep 18, 2015·The Journal of Physical Chemistry. B·Biswajit SadhuTusar Bandyopadhyay
Aug 1, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Biswajit SadhuPonnambalam Venuvanalingam
Dec 31, 2016·Rapid Communications in Mass Spectrometry : RCM·Pranaw KumarMahesh Sundararajan
Nov 13, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Biswajit Sadhu, Vijayakriti Mishra
Oct 6, 2017·Physical Chemistry Chemical Physics : PCCP·Biswajit SadhuTusar Bandyopadhyay
May 12, 2018·Environmental Science and Pollution Research International·Scott HumeStefan Siemann
Jan 1, 2021·Journal of Biomolecular Structure & Dynamics·Shibaji GhoshBishwajit Ganguly

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