Pressure-induced transformations in glassy water: A computer simulation study using the TIP4P/2005 model

J Wong and DA Jahn and N Giovambattista, JOURNAL OF CHEMICAL PHYSICS, 143, 074501 (2015).

DOI: 10.1063/1.4928435

We study the pressure-induced transformations between low-density amorphous (LDA) and high-density amorphous (HDA) ice by performing out- of-equilibrium molecular dynamics (MD) simulations. We employ the TIP4P/2005 water model and show that this model reproduces qualitatively the LDA-HDA transformations observed experimentally. Specifically, the TIP4P/2005 model reproduces remarkably well the (i) structure (OO, OH, and HH radial distribution functions) and (ii) densities of LDA and HDA at P = 0.1 MPa and T = 80 K, as well as (iii) the qualitative behavior of rho(P) during compression-induced LDA-to-HDA and decompression- induced HDA-to-LDA transformations. At the rates explored, the HDA-to- LDA transformation is less pronounced than in experiments. By studying the LDA-HDA transformations for a broad range of compression/decompression temperatures, we construct a "P-T phase diagram" for glassy water that is consistent with experiments and remarkably similar to that reported previously for ST2 water. This phase diagram is not inconsistent with the possibility of TIP4P/2005 water exhibiting a liquid-liquid phase transition at low temperatures. A comparison with previous MD simulation studies of SPC/E and ST2 water as well as experiments indicates that, overall, the TIP4P/2005 model performs better than the SPC/E and ST2 models. The effects of cooling and compression rates as well as aging on our MD simulations results are also discussed. The MD results are qualitatively robust under variations of cooling/compression rates (accessible in simulations) and are not affected by aging the hyperquenched glass for at least 1 mu s. A byproduct of this work is the calculation of TIP4P/2005 water's diffusion coefficient D(T) at P = 0.1 MPa. It is found that, for T >= 210 K, D(T) approximate to (T - T-MCT)(-gamma) as predicted by mode coupling theory and in agreement with experiments. For TIP4P/2005 water, T-MCT = 209 K and gamma = 2.14, very close to the corresponding experimental values T-MCT = 221 K and gamma = 2.2. (C) 2015 AIP Publishing LLC.

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