Skip to main content
. 2019 Oct 11;9:14694. doi: 10.1038/s41598-019-51022-1

Table 4.

Values of the parameters obtained when fitting at the same time 11 Q values, from 0.33 to 0.96 Å−1.

f p fast p slow p CH2 DTfast DRfast τ fast DTslow DRslow τ slow Γ CH2
RH 0.040 ± 0.002 0.736 ± 0.002 0.123 ± 0.002 0.100 ± 0.002 2.5 ± 0.1 2.3 ± 0.2 1.8 ± 0.1 0.20 ± 0.02 1.10 ± 0.05 6.7 ± 0.3 0.39 ± 0.02
LH 0.062 ± 0.003 0.715 ± 0.003 0.135 ± 0.003 0.088 ± 0.003 2.3 ± 0.2 2.3 ± 0.3 1.8 ± 0.5 0.16 ± 0.03 0.40 ± 0.03 9.7 ± 0.3 0.33 ± 0.05
Bulk water* 2.5 2.3 0.9
Bulk water** 2.3 1.1

f is the fraction of immobile protons; pfast, pslow and pCH2 are respectively the fraction of free water population, of restricted water population and of protons not attributed to water. DTfast/slow, DRfast/slow and τfast/slow are the translational and rotational diffusion coefficients and residence times of free water (fast) and restricted water (slow). ΓCH2 is the line-width of the SCH2 (Q, ω) contribution. Units for DTfast, DTslow, DRfast, and DRslow are expressed in [10−5 cm2/s], while τfast and τlow are expressed in [ps] and ΓCH2 in [meV]. * = Diffusion coefficient of bulk water determined experimentally from a scan of pure water measured at 300 K on IN5 at the same energy resolution. ** = Diffusion coefficient of bulk water found in literature42,47 for T = 298 K. The associated errors were estimated using the Minuit minimization algorithm and the Minuit processor MINOS60.