A Potential Energy Landscape Study of the Amorphous-Amorphous Transformation in H2_2O

We study the potential energy landscape explored during a compression-decompression cycle for the SPC/E (extended simple point charge) model of water. During the cycle, the system changes from low density amorphous ice (LDA) to high density amorphous ice (HDA). After the cycle, the system does not return to the same region of the landscape, supporting the interesting possibility that more than one significantly different configuration corresponds to LDA. We find that the regions of the landscape explored during this transition have properties remarkably different from those explored in thermal equilibrium in the liquid phase

Ice XII in its second regime of metastability

We present neutron powder diffraction results which give unambiguous evidence for the formation of the recently identified new crystalline ice phase[Lobban et al.,Nature, 391, 268, (1998)], labeled ice XII, at completely different conditions. Ice XII is produced here by compressing hexagonal ice I_h at T = 77, 100, 140 and 160 K up to 1.8 GPa. It can be maintained at ambient pressure in the temperature range 1.5 < T < 135 K. High resolution diffraction is carried out at T = 1.5 K and ambient pressure on ice XII and accurate structural properties are obtained from Rietveld refinement. At T = 140 and 160 K additionally ice III/IX is formed. The increasing amount of ice III/IX with increasing temperature gives an upper limit of T ~ 150 K for the successful formation of ice XII with the presented procedure.Comment: 3 Pages of RevTeX, 3 tables, 3 figures (submitted to Physical Review Letters

Scanning Electron Microscopy - Energy Dispersive Spectroscopy and X-Ray Diffraction Analyses of Human Salivary Stones

Ten salivary stones in the human submandibular gland were investigated by scanning electron microscopy-energy dispersive spectroscopy (SEM-EDS) and X-ray diffraction analyses. The stones usually showed a lamellar pattern. SEM observations revealed cubical, plate-like, granular, small and large granules, polyhedral or globular structures in these stones. By X-ray powder diffraction analysis, the main constituents of salivary stones were found to be apatite and whitlockite. SEM-EDS analyses showed that Ca and P were the major elements, frequently accompanied by Mg and S, and less frequently by Na, Al, Si, Cl, K, Fe, Cu and Zn. Ca/P molar ratios ranged from 1.00 to 2.00 with the average of 1.53, showing two maxima of about 1.50 and 1.60. The Ca/P molar ratio of about 1.50 corresponded to the value of whitlockite. The Ca/P molar ratio of 1.60 corresponded approximately to the value of apatite

Relation between the High Density Phase and the Very-High Density Phase of Amorphous Solid Water

It has been suggested that high-density amorphous (HDA) ice is a structurally arrested form of high-density liquid (HDL) water, while low-density amorphous (LDA) ice is a structurally arrested form of low-density liquid (LDL) water. Recent experiments and simulations have been interpreted to support the possibility of a second "distinct" high-density structural state, named very high-density amorphous (VHDA) ice, questioning the LDL-HDL hypothesis. We test this interpretation using extensive computer simulations, and find that VHDA is a more stable form of HDA and that in fact VHDA should be considered as the amorphous ice of the quenched HDL.Comment: 5 pages, 4 fig