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A combined molecular dynamics and Raman spectroscopy approach for designing ice-metal interfaces

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Journal of Computer-Aided Materials Design

Summary

Understanding the structure and interatomic interactions of an ice-metal interface plays a fundamental role in the design of deicing coatings. This is demonstrated by a novel approach, combining vibrational results from laser Raman spectroscopy with molecular dynamics simulations to obtain insights into icing on solids which, in turn, lead to design criteria for minimizing adhesion. An atomistic model of ice-copper interaction is constructed based on electronic structure calculations and used to show that reasonable molecular geometry and binding energy at the interface can be obtained. Through molecular dynamics simulations we find that the ice layer adjacent to the copper surface is structurally more disordered than the layers further away, a result which is verified by the Raman spectra of vibrational frequencies. The primary adhesive bond is made by the adsorption of oxygen atoms at the lattice sites of the metal substrate. The information obtained by Raman spectroscopy and molecular dynamics is then exploited to arrive at specific recommendations for designing polymeric deicing coatings and materials.

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Authors and Affiliations

  1. Department of Nuclear Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, 02139, Cambridge, MA, USA

    Nishikant Sonwalkar, Sidney Yip & S. Shyam Sunder

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  1. Nishikant Sonwalkar
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  2. Sidney Yip
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  3. S. Shyam Sunder
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Sonwalkar, N., Yip, S. & Sunder, S.S. A combined molecular dynamics and Raman spectroscopy approach for designing ice-metal interfaces. J Computer-Aided Mater Des 2, 77–100 (1995). https://doi.org/10.1007/BF00701615

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  • DOI: https://doi.org/10.1007/BF00701615

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