1. Fully optimized structures of graphene oxide (GO) nanosheets with different O/C ratios, obtained via the GFN2-xTB method in an implicit aqueous environment, for mean polarizability index (MPI) calculations.
File format: xyz
(1)	O/C = 20%, GO20_optimized_coordinates.xyz 
(2)	O/C = 30%, GO30_optimized_coordinates.xyz 
(3)	O/C = 30%, GO30_optimized_coordinates.xyz 

2. Optimized interaction structures of GO with different O/C ratios and solvent molecules (water, hexane, methanol), obtained via the GFN2-xTB method.
File format: xyz
(1). O/C = 20%, GO20-water.xyz
(2). O/C = 20%, GO20-methanol.xyz
(3). O/C = 20%, GO20-hexane.xyz
(4). O/C = 30%, GO30-water.xyz
(5). O/C = 30%, GO30-methanol.xyz
(5). O/C = 30%, GO30-hexane.xyz
(6). O/C = 40%, GO40-water.xyz
(7). O/C = 40%, GO40-methanol.xyz
(8). O/C = 40%, GO40-hexane.xyz

3. Initial and final snapshot configurations extracted from molecular dynamics (MD) simulation trajectories, showing the transport of single-component and mixed-component solvent molecules through GO interlayer nanochannels. 
Pure solvents: 
(1). Water
(a). GO20-water_init_conf.gro
(b). GO30-water_init_conf.gro
(c). GO40-water_init_conf.gro

(2). Methanol
(a). GO20-methanol_init_conf.gro
(b). GO30-methanol_init_conf.gro
(c). GO40-methanol_init_conf.gro

(3). Hexane
(a). GO20-hexane_init_conf.gro
(b). GO30-hexane_init_conf.gro
(c). GO40-hexane_init_conf.gro

Mixed solvents:
(1). Water/methanol (95:5 mass ratio)
(a). GO20_init_conf.gro
(b). GO30_init_conf.gro
(c). GO40_init_conf.gro

(2). Methanol/hexane (95:5 mass ratio)
(a). GO20_init_conf.gro
(b). GO30_init_conf.gro
(c). GO40_init_conf.gro