3. Characteristic times and diffusivities obtained via MD simulations for Gd3+-aqua and Gd3+-DO3A-butrol in comparison with literature measurements. All quantities are at 37°C.
| Gd3+-aqua |
Gd3+-DO3A-butrol |
|||
|---|---|---|---|---|
| This work | Literature | This work | Literature | |
| τ R (ps) | 21.1 | 25, 26.24, 17.37, 22.91 | 69.3 | 57 ± 2 |
| N I,in (≡ 2q) | 17 | 18, 16 | 2 | 2 |
| r in (Å) | 3.06 | 3.05, 3.20, 3.04 | 3.18 | 3.1 |
| D Gd (μm2 ms–1) | 0.539 | 0.630 | 0.385 | |
| D W (μm2 ms–1) | 2.94 | 3.04 , | 2.94 | 3.04 , |
| d O (Å) | 4.60 | 3.9 | 5.01 | |
| τ D (ps) | 60.8 | 33 | 75.5 | 60 |
| τ D (ps) | | 80.3 | ||
| T e0 (ps) | 316 | 277.6 | 104 | 111 ± 6 |
| τ m (ns) | 1.10 | 1.95, 1.58, 1.52 | >22.8 | 176 ± 21, 250 |
a
Signifies the approximation given by τ R ∼ ⟨τ⟩
b
Signifies the case of bulk water without a contrast agent in the system.