More accurate X-ray scattering data of deeply supercooled bulk liquid water

• Published in: Molecular physics Vol. 109; no. 2; pp. 279 - 288
• Main Authors: Neuefeind, J., Benmore, C.J., Weber, J.K.R., Paschek, D.
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis Group 20-01-2011; Taylor & Francis Ltd
• Subjects: acoustic levitation; ACOUSTICS; ATOMIC AND MOLECULAR PHYSICS; ATOMS; COMPUTERS; DISTRIBUTION; Droplets; Ice; Mathematical analysis; Mathematical models; Neighbouring; NUCLEATION; OXYGEN; SCATTERING; STRUCTURE FUNCTIONS; supercooled water; TEMPERATURE DEPENDENCE; WATER; X-ray scattering; X-rays
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/00268976.2010.520040

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.