Fig. 4: Two proposed universal descriptors to capture interdependencies amongst uptake, textural properties, heat of adsorption, and isotherm type/shape. | npj Computational Materials

Fig. 4: Two proposed universal descriptors to capture interdependencies amongst uptake, textural properties, heat of adsorption, and isotherm type/shape.

From: Unified physio-thermodynamic descriptors via learned CO2 adsorption properties in metal-organic frameworks

Fig. 4

a Descriptor A1 (\(x\)-axis represented by the function presented in Table 3.1) and (b) descriptor A2 (\(x\)-axis represented by the function presented in Table 3.2) are formulated and plotted for 1, 25, and 50 bar(s). Validation was performed with prior works for UiO-6643, IRMOF-1/MOF-544, HKUST-145, and MIL-101 (Cr)45 at 1 bar (for both descriptors). The 10th, 25th, and 50th percent deviation for the descriptor functions are plotted. The descriptors were derived from performing variable transformation on (c) the uptake \((q)\) vs. \(\Delta {H}_{{\rm{ads}}}\) data (for 25 bars). d A regime map for A1 for all 15 pressure points (0–50 bars). The inset shows the fitted curves, \(\Delta {H}_{{\rm{ads}}}=f(x,q)\), and the kernel density estimation (KDE) plots show the density distribution of each isotherm type along both axes.

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