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

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Abstract

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 “globally optimal” point charge (OPC) model and the well-known TIP4P-Ew model. By considering the Arrhenius plots of the computed inverse diffusion coefficient and rotational relaxation constants, a crossover from Vogel–Fulcher–Tammann behavior to a linear trend with increasing temperature was detected at T* ≈ 309 and T* ≈ 285 K for the OPC and TIP4P-Ew models, respectively. Experimentally, the crossover point was previously observed at T* ± 315–5 K. We also verified that for the coefficient of thermal expansion α P (T, P), the isobaric α P (T) curves cross at about the same T* as in the experiment. The lifetimes of water hydrogen bonds and of the nearest neighbors were evaluated and were found to cross near T*, where the lifetimes are about 1 ps. For T < T*, hydrogen bonds persist longer than nearest neighbors, suggesting that the hydrogen bonding network dominates the water structure at T < T*, whereas for T > T*, water behaves more like a simple liquid. The fact that T* falls within the biologically relevant temperature range is a strong motivation for further analysis of the phenomenon and its possible consequences for biomolecular systems.

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Acknowledgements

This research was supported by the Italian Ministero dell’Istruzione, dell’Università, e della Ricerca (MIUR), by Regione Autonoma della Sardegna (Italy), by Università degli studi di Sassari, and by Istituto Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), which we acknowledge. The “Consorzio COSMOLAB” is also acknowledged for the resources provided within the CyberSar Project. A.V.O. acknowledges support from the US National Institutes of Health (NIH GM076121). We are grateful to Professor G. Franzese for useful discussion of our results and for encouragement in continuing our study. Professor F. Mallamace is gratefully acknowledged for critically reading the manuscript and making useful suggestions.

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Authors and Affiliations

  1. Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari, Via Vienna 2, 07100, Sassari, Italy

    Marco Sant

  2. Department of Biomedical Engineering and Mechanics, Virginia Tech, Blacksburg, Virginia, 24060, USA

    Saeed Izadi

  3. Department of Physics, Virginia Tech, Blacksburg, Virginia, 24060, USA

    Parviz Seifpanahi Shabane

  4. Departments of Computer Science and Physics, Virginia Tech, Blacksburg, Virginia, 24060, USA

    Alexey V. Onufriev

  5. Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari, Via Vienna 2, 07100, Sassari, Italy

    Giuseppe B. Suffritti

  6. Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di ricerca di Sassari, Via Vienna 2, 07100, Sassari, Italy

    Giuseppe B. Suffritti

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  1. Andrea Gabrieli
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Gabrieli, A., Sant, M., Izadi, S. et al. High-temperature dynamic behavior in bulk liquid water: A molecular dynamics simulation study using the OPC and TIP4P-Ew potentials. Front. Phys. 13, 138203 (2018). https://doi.org/10.1007/s11467-017-0693-7

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