Published December 1996 | Version v1
Journal article Metadata-only

Quantum simulation of high-density amorphous ice

Creators

  • 1. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)

Description

Path-integral Monte Carlo simulations have been carried out to study the structural properties of high-density amorphous ice at 77 K. The calculated pair-distribution functions for D2O ice show good agreement with experimental measurements. The lattice structure in H2O ice is found to be significantly different from that in D2O due to quantum delocalization of the hydrogen atoms. copyright 1996 The American Physical Society

Additional details

Publishing Information

Journal Title
Physical Review. B, Condensed Matter
Journal Volume
54
Journal Issue
21
Journal Page Range
p. 14873-14876.
ISSN
0163-1829
CODEN
PRBMDO

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
28016765
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
AMORPHOUS STATE; CHEMICAL BONDS; COMPUTERIZED SIMULATION; DISTRIBUTION FUNCTIONS; HEAVY WATER; ICE; ISOTOPE EFFECTS; MONTE CARLO METHOD; TEMPERATURE RANGE 0065-0273 K
Descriptors DEC
CALCULATION METHODS; DEUTERIUM COMPOUNDS; HYDROGEN COMPOUNDS; OXYGEN COMPOUNDS; SIMULATION; TEMPERATURE RANGE; WATER