1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
High-density amorphous ice: A path-integral simulation
Rent:
Rent this article for
USD
10.1063/1.4750027
/content/aip/journal/jcp/137/10/10.1063/1.4750027
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/10/10.1063/1.4750027
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Molar volume of ice as a function of pressure, as derived from PIMD simulations at T = 75 K. Open circles represent results derived from simulations starting from ice Ih. Solid circles are data points obtained from simulations starting from amorphous ice. Error bars are in the order of the symbol size. The dashed line is a guide to the eye. An open triangle at P = 0 indicates the volume measured by Mishima et al. 5 The solid line was calculated from the pressure-density data displayed in the review by Loerting and Giovambattista,14 adapted from Ref. 67.

Image of FIG. 2.
FIG. 2.

Oxygen-oxygen radial distribution function of ice Ih (dashed line) and HDA ice (solid line) at T = 100 K and P = 1 atm, as derived from PIMD simulations.

Image of FIG. 3.
FIG. 3.

Temperature dependence of the molar volume of ice at atmospheric pressure as derived from PIMD simulations: Ih (circles) and HDA ice (squares). Results of classical simulations for HDA ice are displayed as triangles. A solid line represents data obtained from classical molecular dynamics simulations by Tse et al. 13 For ice Ih the error bars are smaller than the symbol size. Lines are guides to the eye.

Image of FIG. 4.
FIG. 4.

Mean intramolecular O–H distance as a function of pressure for amorphous ice at 75 K, as derived from PIMD (squares) and classical (circles) simulations. Error bars are in the order of the symbol size. Lines are guides to the eye.

Image of FIG. 5.
FIG. 5.

Oxygen-hydrogen radial distribution function at 75 K and P = 1 atm, as derived from quantum PIMD simulations for H2O (solid line) and D2O (dashed line) amorphous ice, as well as from classical molecular dynamics simulations (dashed-dotted line). Inset: RDF in the region around 1 Å, showing the peak corresponding to intramolecular O–H bonds.

Image of FIG. 6.
FIG. 6.

Hydrogen-hydrogen radial distribution function for HDA ice at P = 1 atm. Solid and dashed lines show results obtained from PIMD and classical simulations, respectively, at T = 75 K. The dashed-dotted line was derived from neutron diffraction experiments at 80 K.78

Image of FIG. 7.
FIG. 7.

Oxygen-oxygen radial distribution function for HDA ice at P = 1 atm. Solid and dashed lines represent results derived from PIMD and classical simulations, respectively, at T = 75 K. The dashed-dotted line was derived from neutron-scattering experiments at 80 K.45

Image of FIG. 8.
FIG. 8.

Oxygen-oxygen radial distribution function for amorphous ice at T = 75 K and several pressures, as derived from PIMD simulations. Different lines represent results for P = 1 atm, and 1, 3, 6 GPa, as indicated in the labels.

Image of FIG. 9.
FIG. 9.

Kinetic energy of hydrogen in ice Ih and amorphous ice as a function of pressure at two temperatures: 75 K (squares) and 250 K (circles). Open and solid symbols correspond to ice Ih and amorphous ice, respectively. Error bars for the crystalline phase are less than the symbol size. Lines are guides to the eye.

Image of FIG. 10.
FIG. 10.

Kinetic energy of oxygen in ice Ih and amorphous ice as a function of pressure at two temperatures: 75 K (squares) and 250 K (circles). Open and solid symbols correspond to ice Ih and amorphous ice, respectively. Error bars for the crystalline and amorphous solids are less than the symbol size. Lines are guides to the eye.

Image of FIG. 11.
FIG. 11.

Pressure dependence of the bulk modulus of amorphous ice at T = 75 K (solid circles) and 250 K (solid squares), as derived from PIMD simulations. Open circles correspond to ice Ih at 75 K. Error bars for the crystalline phase are in the order of the symbol size. Dashed lines are guides to the eye. The solid line was obtained by numerical differentiation from the pressure-density data displayed in the review by Loerting and Giovambattista,14 adapted from Ref. 67.

Loading

Article metrics loading...

/content/aip/journal/jcp/137/10/10.1063/1.4750027
2012-09-12
2014-04-19
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High-density amorphous ice: A path-integral simulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/10/10.1063/1.4750027
10.1063/1.4750027
SEARCH_EXPAND_ITEM