High-temperature dynamic behavior in bulk liquid water: A molecular dynamics simulation study using the OPC and TIP4P-Ew potentials

Classical molecular dynamics simulations were performed to study the high-temperature (above 300 K) dynamic behavior of bulk water, specifically the behavior of the diffusion coefficient, hydrogen bond, and nearest-neighbor lifetimes. Two water potentials were compared: the recently proposed "global...

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Veröffentlicht in:Frontiers of physics 2018-02, Vol.13 (1), p.25-39, Article 138203
Hauptverfasser: Gabrieli, Andrea, Sant, Marco, Izadi, Saeed, Shabane, Parviz Seifpanahi, Onufriev, Alexey V., Suffritti, Giuseppe B.
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Sprache:eng
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