Molecular aggregation in liquid water: Laplace spectra and spectral clustering of H-bonded network

Imre Bakó; Dániel Csókás; Szilvia Pothoczki

doi:10.1016/j.molliq.2020.114802

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arXiv · 2009.00955

Molecular aggregation in liquid water: Laplace spectra and spectral clustering of H-bonded network

Imre Bakó·Dániel Csókás·Szilvia Pothoczki

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Abstract

Application of the spectral clustering method based on the analyses of the Laplace matrix is an acceptable indicator of the global properties of H-bonded network. The first peak of the Laplace spectra contains six eigenvalues. These results suggest that six communities are always formed in our simulated systems independently of the number of molecules in the cubic box. We showed that the H-bonded environment on the surface of the clusters is different from what can be found inside of the clusters. The fraction of four-coordinated molecules is significantly larger in the case of surface molecules. Our work emphasizes that the periodic boundary conditions always cause clustering in the system.

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Imre Bakó, Dániel Csókás, Szilvia Pothoczki. 2020-09-02. Molecular aggregation in liquid water: Laplace spectra and spectral clustering of H-bonded network. https://doi.org/10.1016/j.molliq.2020.114802

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