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Solvation Structure and Dynamics of Aqueous Solutions of Au+ Ions: A Molecular Dynamics Simulation Study

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Abstract

Although gold (Au) as an element is precious and noble, its elemental as well as ionic form is of huge scientific importance in view of its applications in electrochemistry, nano-electronics and other related fields. We have studied structure and dynamics of aqueous solutions of gold ions (Au+) using molecular dynamics simulations. Using a modified LJ parameter set for the Au+ ions in water in our molecular dynamics simulations, we have established the hydration structure and dynamics of Au+ ions in terms of radial distributions, orientations and residence time of the nearest neighbours. Our results on peak position, height and coordination numbers are in much better agreement with those from the recent CPMD simulations. Relative orientation of the neighbours as obtained from the angular distributions suggests octahedral or trigonal bi-pyramidal structure of the solvation shell. Orientational distributions of dipoles and other molecular orientational vectors indicate that the hydrogen atoms of the water molecules are away from the central Au+ ion. The residence time calculated from the corresponding time correlation function is found to be reasonably high, indicating less exchange of water molecules between the first and second solvation shells of the Au+ ion. In essence, the present results are in much better agreement with the CPMD results as compared to other QM/MM and classical force-field-based simulations.

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Acknowledgements

We would like to thank Dr. A. K. Tyagi, Chemistry Group, Bhabha Atomic Research Centre (BARC), Mumbai, India, for his support and encouragement. One of us (SS) would like to thank Dr. C. N. Patra for his support and encouragement. We acknowledge Computer Division, BARC, for providing ANUPAM supercomputing facility and support.

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No funding was received for conducting this study.

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Authors and Affiliations

  1. Analytical Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai, 400 085, India

    Sudeshna Saha

  2. Heavy Water Division, Bhabha Atomic Research Centre, Trombay, Mumbai, 400 085, India

    Dibyendu Bhadyopadhyay

  3. Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai, 400 085, India

    Niharendu Choudhury

  4. Homi Bhabha National Institute, Anushaktinagar, Mumbai, 400 094, India

    Sudeshna Saha & Niharendu Choudhury

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  1. Sudeshna Saha
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NC designed the problem, SS and DB carried out the simulation work. SS and NC wrote the main manuscript text, and DB made all figures. All authors reviewed the manuscript.

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Correspondence to Niharendu Choudhury.

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Saha, S., Bhadyopadhyay, D. & Choudhury, N. Solvation Structure and Dynamics of Aqueous Solutions of Au+ Ions: A Molecular Dynamics Simulation Study. J Solution Chem 52, 326–342 (2023). https://doi.org/10.1007/s10953-022-01234-3

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