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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Molecular Dynamics Simulation Studies on Structure, Dynamics, and Thermodynamics of Uranyl Nitrate Solution at Various Acid Concentrations
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Molecular Dynamics Simulation Studies on Structure, Dynamics, and Thermodynamics of Uranyl Nitrate Solution at Various Acid Concentrations

机译：分子动力学模拟研究各种酸浓度铀酰硝酸盐溶液的结构，动力学和热力学研究

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摘要

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.
机译：含水酸性环境中铀离子的结构和动态特性在核燃料再加工领域具有巨大的重要性。鉴于此，通过使用不同的力场进行分子动力学（MD）模拟来研究水中铀酰离子的结构和动力学。所有力场都描绘了除了桂巴欺骗 - WIPFF（GW）模型在其他人身上表现出良好的水化能量之外的类似结构和动态特性。发现使用MD模拟的计算密度与测量的实验密度非常好，确保了采用的GW力场的准确性。看到计算的表面张力和剪切粘度随硝酸铀酰浓度增加。在较高浓度的约4.0mol / L的情况下，由于溶液异质性，通过表面张力和剪切粘度的剪切粘度的碎片啮合而捕获过饱和效果，这通过通过执行的散射强度的拐点相关动态光散射实验。发现硝酸离子与铀酰离子的结合模式被发现为浓度依赖性，并且在较高浓度下，主要是单张化的。

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