Fig. 3: Interaction energy and two-dimensional free energy.
From: Asymmetric rotations slow down diffusion under confinement
Isosurface plots of reduced density gradient (isovalue = 0.500 a. u.) for (A) C6H4F2, (B) C6H4BrF, and (C) C6H4Br2 in AFI zeolite. The isosurfaces of reduced density gradient were colored according to the magnitude of sign(λ2)ρ, and the RGB scale was indicated. The green region represents van der Waals interaction. The dark green, white, cyan and dark red balls represent C, H, F and Br atoms, respectively. Two-dimensional free energy contour plots correlate rotational angle difference (Δθ) and translational displacement (ΔX) for (D) C6H4F2, (E) C6H4BrF, and (F) C6H4Br2 in AFI zeolite, at a time interval of 100 ps. Kb and T are Boltzmann constant and temperature, respectively.
