Abstract
Deeply supercooled water droplets held containerless in an acoustic levitator are investigated with high-energy X-ray scattering. The temperature dependence of the X-ray structure function is found to be nonlinear. Comparison with two popular computer models reveals that structural changes are predicted too abrupt by the TIP5P-E model, while the rate of change predicted by TIP4P-Ew is in much better agreement with experiment. The abrupt structural changes, predicted by the TIP5P-E model to occur in the temperature range between 260 and 240 K as water approaches the homogeneous nucleation limit, are unrealistic. Both models underestimate the distance between neighbouring oxygen atoms and overestimate the sharpness of the OO distance distribution.
Original language | English |
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Pages (from-to) | 279-288 |
Number of pages | 10 |
Journal | Molecular Physics |
Volume | 109 |
Issue number | 2 |
DOIs | |
State | Published - Jan 20 2011 |
Funding
This work was supported under the following contracts: Subcontract Nos. 4000061892 and 4000067087 to Materials Development, Inc. from UT-Battelle, LLC; and SNS contract No. DE-AC05-00OR22725 for the U.S. Department of Energy and managed by UT-Battelle, LLC. APS, U.S. DOE, Argonne National Laboratory was supported under contract No. DE-AC02-06CH11357.
Keywords
- X-ray scattering
- acoustic levitation
- supercooled water