Abstract
We report on the self-part of the Van Hove correlation function, the correlation function describing the dynamics of a single molecule, of water and deuterated water. The correlation function is determined by transforming inelastic scattering spectra of neutrons or x rays over a wide range of momentum transfer Q and energy transfer E to space R and time t. The short-range diffusivity is estimated from the Van Hove correlation function in the framework of the Gaussian approximation. The diffusivity has been found to be different from the long-range macroscopic diffusivity, providing information about local atomic dynamics.
| Original language | English |
|---|---|
| Article number | 064608 |
| Journal | Physical Review E - Statistical, Nonlinear, and Soft Matter Physics |
| Volume | 109 |
| Issue number | 6 |
| DOIs | |
| State | Published - Jun 2024 |
Funding
Work by Y.S., W.D., C.W.R., and T.E. was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Science, Materials Science and Engineering Division, under Contract No. DE-AC05-00OR22725. A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. The IXS experiments at BL43LXU, SPring-8, were carried out under the approval of RIKEN (Proposals No. 20170075, No. 20180069, and No. 20210019).