Literature DB >> 18517671

Correspondence between phase diagrams of the TIP5P water model and a spherically symmetric repulsive ramp potential with two characteristic length scales.

Zhenyu Yan1, Sergey V Buldyrev, Pradeep Kumar, Nicolas Giovambattista, H Eugene Stanley.   

Abstract

We perform molecular dynamics simulations of the TIP5P water model and derive the physical parameters for a simple two-scale repulsive ramp potential model. We find that the regions of anomalous behavior in the phase diagrams of both systems can be mapped onto each other if (i) pressure P and temperature T are replaced by T-T(C) and P-P(C), respectively, where (T(C),P(C)) are the coordinates of the liquid-liquid critical point of the corresponding system; and (ii) a single ramp particle corresponds effectively to two TIP5P molecules. We present heuristic arguments supporting point (ii). We also argue that the waterlike anomalies in the ramp potential are due to the ability of the particles to reproduce, upon compression or heating, the migration of water molecules from the second shell to its first shell.

Entities:  

Year:  2008        PMID: 18517671     DOI: 10.1103/PhysRevE.77.042201

Source DB:  PubMed          Journal:  Phys Rev E Stat Nonlin Soft Matter Phys        ISSN: 1539-3755


  5 in total

1.  Effect of hydrophobic environments on the hypothesized liquid-liquid critical point of water.

Authors:  Elena G Strekalova; Dario Corradini; Marco G Mazza; Sergey V Buldyrev; Paola Gallo; Giancarlo Franzese; H Eugene Stanley
Journal:  J Biol Phys       Date:  2011-11-11       Impact factor: 1.365

2.  Phase behaviour of a continuous shouldered well model fluid. A grand canonical Monte Carlo study.

Authors:  Miha Lukšič; Barbara Hribar-Lee; Orest Pizio
Journal:  J Mol Liq       Date:  2016-10-08       Impact factor: 6.165

3.  Liquid-liquid phase transition and glass transition in a monoatomic model system.

Authors:  Limei Xu; Sergey V Buldyrev; Nicolas Giovambattista; H Eugene Stanley
Journal:  Int J Mol Sci       Date:  2010-12-16       Impact factor: 5.923

4.  Thermodynamic mechanism of the density and compressibility anomalies of water in the range - 30 < T (°C) < 100.

Authors:  Makoto Yasutomi
Journal:  Sci Rep       Date:  2022-01-24       Impact factor: 4.379

5.  A coarse-grained protein model in a water-like solvent.

Authors:  Sumit Sharma; Sanat K Kumar; Sergey V Buldyrev; Pablo G Debenedetti; Peter J Rossky; H Eugene Stanley
Journal:  Sci Rep       Date:  2013       Impact factor: 4.379

  5 in total

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