Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 147, Issue 7, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4998747
Keywords
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Funding
- PSC-CUNY
- Professional Staff Congress
- City University of New York
- National Science Foundation [CNS-0959856, CNS-0958379, CNS-0855217]
- City University of New York High Performance Computing Center at the College of Staten Island
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We characterize the phase behavior of glassy water by performing extensive out-of-equilibrium molecular dynamics simulations using the TIP4P/2005 water model. Specifically, we study (i) the pressure-induced transformations between low-density (LDA) and high-density amorphous ice (HDA), (ii) the pressure-induced amorphization (PIA) of hexagonal ice (I-h), (iii) the heating-induced LDA-to-HDA transformation at high pressures, (iv) the heating-inducedHDA-to-LDA transformation at low and negative pressures, (v) the glass transition temperatures of LDA and HDA as a function of pressure, and (vi) the limit of stability of LDA upon isobaric heating and isothermal decompression (at negative pressures). These transformations are studied systematically, over a wide range of temperatures and pressures, allowing us to construct a P-T phase diagram for glassy TIP4P/2005 water. Our results are in qualitative agreement with experimental observations and with the P-T phase diagram obtained for glassy ST2 water that exhibits a liquid-liquid phase transition and critical point. We also discuss the mechanism for PIA of ice I-h and show that this is a two-step process where first, the hydrogen-bond network (HBN) is distorted and then the HBN abruptly collapses. Remarkably, the collapse of the HB in ice I-h occurs when the average molecular orientations order, a measure of the tetrahedrality of the HBN, is of the same order as in LDA, suggesting a common mechanism for the LDA-to-HDA and I-h-to-HDA transformations. Published by AIP Publishing.
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