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Influence of elemental composition on structural, thermal and hydration behavior of gold-silver bimetallic nanoparticles

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Abstract

In this study, molecular dynamics simulations (MDs) have been employed to explore the influence of elemental composition on the structural, thermal, and hydration behavior of the core–shell gold-silver bimetallic nanoparticles with three different concentrations Au135Ag114, Au87Ag162, and Au55Ag194. The pure gold and silver metal nanoparticles have also been studied for the sake of comparison. The calculated cohesive and formation energy values reveal the enhancement in the stability of gold-silver bimetallic nanoparticles with the increase in the concentration of gold. The specific heat capacity value of the bimetallic gold-silver nanoparticles has been found to increase linearly with the concentration of silver. This suggests that the specific heat capacity value of the gold-silver bimetallic nanoparticles may be improved by raising their silver concentration. The enhancement of specific heat capacity value with respect to the concentration of silver may be attributed to the enhanced phonon density. There is no significant difference in the computed hydration shell and water residence time of the gold-silver bimetallic nanoparticles with respect to their mixing ratio. The obtained stable structure, tunable specific heat capacity values, and the predicted hydration properties of the gold-silver bimetallic nanoparticles may be harnessed for their technological and biological applications.

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Data availability

The data are available from the corresponding author on reasonable request.

Code availability

NAMD package.

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Acknowledgements

J. Meena Devi and G. Jayabalaji express their sincere thanks to SERB Fast Track Project (SR/FTP/PS-214/2012), New Delhi, India, for the financial support and they acknowledge the DST-FIST Project (SR/FST/PS-1/2020/135) for the facilities. All the simulations were carried out in High Performance Computing Cluster at SASTRA Deemed University, Thanjavur, Tamilnadu, India. J. Meena Devi acknowledges the Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy, for providing her Regular Associate award for the period of 01 Jan 2019 to 31 Dec 2024. J. Meena Devi express her sincere thanks to Dr. Sandro Scandolo, Dr. Hasan Ali, Condensed Matter Statistical Physics (CMSP) section of the Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy, for their valuable suggestions. Rajapandian Varatharaj expresses his thanks to the Department of Science and Technology (DST)-INSPIRE Faculty Award (DST/INSPIRE/04/2016/000131 (IFA-16-CH-233)), New Delhi, India, for the financial support.

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Authors and Affiliations

  1. Centre for Nanotechnology and Advanced Biomaterials (CeNTAB), Department of Physics, School of Electrical and Electronics Engineering (SEEE), SASTRA Deemed University, Thanjavur, 613401, Tamil Nadu, India

    Jayabalaji G & Meena Devi J

  2. Department of Chemistry, Sri Ramakrishna Mission Vidyalaya, College of Arts and Science, Coimbatore, 641020, Tamil Nadu, India

    Rajapandian Varatharaj

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  1. Jayabalaji G
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Contributions

All the authors have contributed to the manuscript.

G. Jayabalaji: methodology, formal analysis, data curation, writing—original draft.

Rajapandian Varatharaj: investigation, interpretation of results, writing—review and editing.

J. Meena Devi: supervision; formal analysis; writing—original draft; writing—review and editing.

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Correspondence to Meena Devi J.

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G, J., Varatharaj, R. & J, M.D. Influence of elemental composition on structural, thermal and hydration behavior of gold-silver bimetallic nanoparticles. J Mol Model 28, 53 (2022). https://doi.org/10.1007/s00894-022-05025-x

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