Table 6.

The self- diffusion coefficient (Ų/ns) of chloride anion, choline cation and phenyl propionic acid molecules (Phpr) obtaine from MD simulations for different size DES system and thermodynamic limit (${\mathrm{D}}_{\mathrm{i},\mathrm{self}}^{\infty }$) at 293, 321 and 400 K and 0.1 MPa.

Size	293 K	321 K	400 K
DPhpr (Å2/ns)
300	0.052 ± 0.001	0.251 ± 0.002	5.64 ± 0.04
600	0.047 ± 0.002	0.320 ± 0.003	6.79 ± 0.02
1200	0.123 ± 0.002	0.340 ± 0.002	6.924 ± 0.0009
1800	0.120 ± 0.003	0.364 ± 0.002	6.56 ± 0.01
${\mathrm{D}}_{\mathrm{i},\mathrm{self}}^{\infty }$	0.220	0.497	8.146
DCholine (Å2/ns)
300	0.030 ± 0.001	0.08 ± 0.001	2.22 ± 0.02
600	0.015 ± 0.002	0.090 ± 0.001	1.826 ± 0.01
1200	0.051 ± 0.001	0.087 ± 0.001	2.353 ± 0.02
1800	0.040 ± 0.002	0.099 ± 0.001	2.38 ± 0.005
${\mathrm{D}}_{\mathrm{i},\mathrm{self}}^{\infty }$	0.066	0.114	3.165
DCl− (Å2/ns)
300	0.026 ± 0.001	0.101 ± 0.002	2.33 ± 0.02
600	0.017 ± 0.002	0.1140 ± 0.002	2.216 ± 0.008
1200	0.035 ± 0.001	0.1027 ± 0.001	2.54 ± 0.01
1800	0.040 ± 0.002	0.121 ± 0.0009	2.76 ± 0.007
${\mathrm{D}}_{\mathrm{i},\mathrm{self}}^{\infty }$	0.056	0.1309	2.604