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Computational approach to study the influence of Mn, Fe, and Ni as additives toward rubber–brass adhesion

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Abstract

The effect of different transition metals (manganese, iron, and nickel) as alternative for cobalt additives toward the performance of rubber adhesion to brass has been investigated by employing modeling approach at density functional theory level. Out of the three different dopants, manganese shows positive results on both sulfide surfaces with notable improvement in adhesion on copper sulfide via carbon–carbon double bond. However, it exhibits lower promotional effect on zinc sulfide than cobalt dopant. Iron, on the other hand, only enhances the adhesion on copper sulfide, while inclusion of nickel displays the lowest promotional effect.

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Acknowledgements

Financial support provided by the Finnish Funding Agency for Technology and Innovation TEKES and the European Union/European Regional Development Fund (ERDF) for the “Smart Active Materials” project (70058/11) and “Vauhtia Renkaisiin” project (3246/31/2015) is gratefully acknowledged. We acknowledge grants of computer capacity from the Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533).

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Authors and Affiliations

  1. Department of Chemistry, University of Eastern Finland, P.O. Box 111, FI-80101, Joensuu, Finland

    Chian Ye Ling, Janne T. Hirvi & Tapani A. Pakkanen

  2. R & D, Car Tyres, Nokian Tyres plc., P.O. Box 20, FI37101, Nokia, Finland

    Katriina Markkula & Leo Hillman

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  1. Chian Ye Ling
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  2. Janne T. Hirvi
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  3. Katriina Markkula
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  5. Tapani A. Pakkanen
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Correspondence to Tapani A. Pakkanen.

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Ling, C., Hirvi, J.T., Markkula, K. et al. Computational approach to study the influence of Mn, Fe, and Ni as additives toward rubber–brass adhesion. Theor Chem Acc 137, 64 (2018). https://doi.org/10.1007/s00214-018-2240-1

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