Self-diffusion coefficients D_i (10⁻⁷ cm⁻² s⁻¹), calculated by NVT EMD simulations for the ILs studied at 350 K^a.

LI	D i	β(t)	D i,exp	D i,sim	ΔDib (%)
[C4mim][PF6]	1.68/0.71	0.90/0.87	6.17/5.26 (ref. 44)	4.7/3.2 (ref. 29)c	−72.77/−86.50
			6.43/5.14 (ref. 45)		−73.87/−86.19
[C4mim][BF4]	3.57/2.26	0.97/0.91	10.21/10.20 (ref. 44)	9.7/8.2 (ref. 29)c	−65.03/−77.84
			9.69/10.10 (ref. 45)		−63.16/−77.62
[C4mim][OMs]	0.90/0.55d	0.80/0.84d	5.48/4.89 (ref. 56)d	N/A	−83.58/−88.75
	3.98/3.40d,e	0.88/0.94d,e			−27.37/−30.47e
[C4mim][NTf2]	4.6/2.46	0.88/0.87	14.06/11.23 (ref. 44)	4.91/3.35 (ref. 59)	−67.28/−78.09
			13.80/11.68 (ref. 45)	10.9/7.8 (ref. 29)c	−66.67/−78.94
	8.33/5.32e	0.95/0.86e			−40.75/−52.63e
					−39.64/−54.45e
[C4mim][CF3COO]	3.59/3.03	0.84/0.97	11.18/10.23 (ref. 44)	19.8/17.2 (ref. 29)c	−69.58/−70.38
			11.10/9.76 (ref. 45)		−67.66/−68.95
	9.68/8.23e	0.97/0.90e			−17.97/−19.55e
					−12.79/−15.68e
[C4mim][Br]	0.51/0.32	0.82/1	2./N/A (ref. 66)	22/21.08 (ref. 68)g	−74.50/—
			19.8/N/A (ref. 67)c		−97.42/—
			9.1/N/A (ref. 68)f		−94.40/—
	2.20/1.96e	0.87/0.95e			10/—e
					−88.89/—e
					−75.82/—e

^aCation/anion. D_i, D_i,exp and D_i,sim refer to calculated values in this work, experimental values (from literature), and simulated values (from literature), respectively. Experimental and simulated values were taken from their corresponding references.

^bΔD_i = (D_i − D_i,exp)/D_i,exp for cation/anion.

^cAt 353 K.

^dAt 358.15 K.

^eObtained by scaling the atomic partial charges to give ±0.8e. The list of charges can be found in Table S2 of the ESI section.

^fAt 358 K.

^gAt 360 K.