The exploration of fluctuations of the local structural network in ambient liquid water by using Car-Parrinello simulations.

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A collaborative work between researchers from Statistical Physics of Bio-Nano Systems and Complex Matter, the Ioannina University and the Universitat Politècnica de Catalunya, has shown that Car Parrinello quantum calculations reveal that water under ambient conditions has nano fluctuations between two_states with different electric dipoles and dynamics.

Using Car-Parrinello simulations and microscopic order descriptors to reveal two locally favored structures with distinct molecular dipole moments and dynamics in ambient liquid water. Ioannis Skarmoutsos, Giancarlo Franzese, Elvira Guardia. Journal of Molecular Liquids, Volume 364, 2022,