Unveiling the Structure and Dynamics of Ac3+ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-08-09 DOI:10.1002/qua.27464
Muhammad Aditya Abimanyu, Niko Prasetyo, Mokhammad Fajar Pradipta
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Abstract

This work describes a molecular dynamics simulation study (MP2-DKH2/MM) that explores the structural and dynamical properties of hydrated Ac3+ ions in an aqueous solution. Simulation results indicate that the ion formed three hydration shells. The hydrated Ac3+ had a first hydration shell comprising 8–9 water molecules. It showed similar probabilities for both coordination numbers, showing a flexible first hydration shell with eight registered successful ligand exchanges during the simulation. The water molecules' mean residence times (MRT) in the first, second, and third hydration shells were 131.8, 6.46, and 2.67 ps, respectively. The complexes of octahydrate ([Ac(H₂O)₈]3+) and nonahydrate ([Ac(H₂O)₉]3+) were observed in the first hydration shell. The square antiprism (SA) geometry was adopted for octahydrate, while the gyroelongated square antiprism (GySA) geometry was adopted for nonahydrate. The simulations provided valuable insights into the ion-oxygen stretching frequencies. Specifically, the average stretching frequency for Ac3+ was found to be 404 cm−1, which is in good agreement with the calculated value from the CCSD(T) calculation of 398.78 cm−1. These findings indicate that including DKH2 relativistic approximation increases the accuracy of the simulation results and can contribute to understanding these actinide ions' behavior in aqueous environments, shedding light on hydrated systems' structural arrangements and dynamics.

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揭示水溶液中 Ac3+ 离子的结构和动力学:相对论混合力分子力学分子动力学模拟的启示
本研究介绍了一项分子动力学模拟研究(MP2-DKH2/MM),探讨了水合 Ac3+ 离子在水溶液中的结构和动力学特性。模拟结果表明,该离子形成了三个水合壳。水合 Ac3+ 的第一个水合壳由 8-9 个水分子组成。两个配位数的概率相似,显示出灵活的第一水合壳,在模拟过程中有八次配体交换成功。水分子在第一、第二和第三水合壳中的平均停留时间(MRT)分别为 131.8、6.46 和 2.67 ps。在第一水合壳中观察到了八水合物([Ac(H₂O)₈]3+)和非水合物([Ac(H₂O)₉]3+)。八水合物采用了方形反棱柱(SA)几何结构,而非水合物则采用了陀螺延伸方形反棱柱(GySA)几何结构。模拟提供了有关离子-氧气伸展频率的宝贵见解。具体来说,发现 Ac3+ 的平均伸展频率为 404 cm-1,这与 CCSD(T) 计算值 398.78 cm-1 非常吻合。这些发现表明,加入 DKH2 相对近似可提高模拟结果的准确性,有助于理解这些锕系元素离子在水环境中的行为,揭示水合体系的结构排列和动力学。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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