Molecular dynamics simulation study of hydration of uranyl nitrate in supercritical water: Dissecting the effect of uranyl ion concentration from solvent density

Chopra, Manish; Choudhury, Niharendu

doi:10.1016/j.chemphys.2017.09.001

Cited by 3 publications

(2 citation statements)

References 51 publications

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“…Along with the concentration of uranyl nitrate, one more factor is responsible for the CN, which is the number of water molecules present in the medium. Higher number of water molecules reduces the U–O N coordination as also seen from the study of Chopra and Choudhury . Our study with 2845 numbers of water molecules exhibits the CN in between their studied system containing water molecules of around 2400 and 3920 numbers.…”

Section: Resultssupporting

confidence: 81%

“…Higher number of water molecules reduces the U−O N coordination as also seen from the study of Chopra and Choudhury. 73 Our study with 2845 numbers of water molecules exhibits the CN in between their studied system containing water molecules of around 2400 and 3920 numbers. The second peaks appeared at around 4.55−4.65 Å except 5U and 10U systems where the second peaks are small and located further away approximately at a location of 6.05−6.25 Å.…”

Section: Resultsmentioning

confidence: 65%

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Molecular Dynamics Simulation Studies on Structure, Dynamics, and Thermodynamics of Uranyl Nitrate Solution at Various Acid Concentrations

Das

Ali

2019

J. Phys. Chem. B

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The structural and dynamical characteristics of uranyl ions in an aqueous acidic environment are of immense importance in the field of nuclear fuel reprocessing. In view of that, the structural and dynamical behavior of the uranyl ion in water has been investigated by performing molecular dynamics (MD) simulations using different force fields. All the force fields have depicted similar structural and dynamical properties except the free energy of hydration where the Guilbaud–Wipff (GW) model performs well over the others. The calculated density using MD simulations is found to be in excellent agreement with the measured experimental density, which ensures the accuracy of the adopted GW force field. The calculated surface tension and shear viscosity are seen to be increased with uranyl nitrate concentrations. At a higher concentration of about 4.0 mol/L, the supersaturation effect has been captured by an inflection in the plot of surface tension and shear viscosity against concentration because of the solution heterogeneity, which was correlated by an inflection in the scattering intensity observed by performing the dynamic light scattering experiment. The binding mode of nitrate ions with the uranyl ion is found to be concentration-dependent, and at higher concentration, it is predominantly monodentate.

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Section: Resultssupporting

confidence: 81%

Section: Resultsmentioning

confidence: 65%

Molecular Dynamics Simulation Studies on Structure, Dynamics, and Thermodynamics of Uranyl Nitrate Solution at Various Acid Concentrations

Das

Ali

2019

J. Phys. Chem. B

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Can different counter ions and their concentration modify the structural characteristics of aqueous solutions of uranyl ions? Atomistic insights from molecular dynamics simulations

Singh,

Chopra,

Choudhury

2025

Chemical Physics

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Polymerization and oxidation of phenols in supercritical water

Zhang

Ding

et al. 2019

Water Science and Technology

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The treatment of toxic and difficult-to-degrade phenolic compounds has become a key issue in the coking, pharmaceutical, and chemical industries. Considering the polymerization and oxidation of phenolic compounds in supercritical water partial oxidation/supercritical water oxidation (SCWPO/SCWO), the present study reviewed the removal efficiency and reaction pathway of phenolic compounds and phenolic waste/wastewater under different reaction conditions. Temperature is the dominant factor affecting the SCWO reaction. When the oxidizing ability is insufficient, the organics polymerize to form phenolic compounds. The gradual increase of oxidant equivalent causes the intermediate product to gradually oxidize to CO2 and H2O completely. Finally, the free radical reaction mechanism is considered to be a typical SCWO reaction mechanism.

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Molecular dynamics simulation study of hydration of uranyl nitrate in supercritical water: Dissecting the effect of uranyl ion concentration from solvent density

Cited by 3 publications

References 51 publications

Molecular Dynamics Simulation Studies on Structure, Dynamics, and Thermodynamics of Uranyl Nitrate Solution at Various Acid Concentrations

Molecular Dynamics Simulation Studies on Structure, Dynamics, and Thermodynamics of Uranyl Nitrate Solution at Various Acid Concentrations

Can different counter ions and their concentration modify the structural characteristics of aqueous solutions of uranyl ions? Atomistic insights from molecular dynamics simulations

Polymerization and oxidation of phenols in supercritical water

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