Thermodynamic Models for Prediction of Sorption Behavior in Pervaporation

An empirical investigation and computational modeling of volatile organic compound (VOCs) elimination from aqueous solutions by means of Pervaporation

“…As per the UNIQUAC theory, the activity (a i ) of a specific component i within a multi-component system is partitioned into two distinct segments: (i) a combinatorial component (𝑎𝑎 𝑖𝑖 𝑐𝑐 ) attributable to discrepancies in molecular dimensions and configuration, thus influencing the entropy of mixing, and (ii) a residual component (𝑎𝑎 𝑖𝑖 𝑅𝑅 ) arising from energetic interactions or the enthalpy of mixing [39]. Consequently, the ensuing formula encapsulates the expression of the activity of component i (a i ) within a multi-component liquid amalgamation:…”

“…where Z is the coordination number, which is assumed to be 10, q i and r i are the molecular surface area and molecular van der Waals volume for pure component i, and are calculated using the group contribution method [40], q i * is the effective surface of component i, Φ i is the volume fraction of component i, n is the number of components, 𝜃𝜃 𝑖𝑖 is the surface area fraction of component i. Lue et.al., [41] reported these data for the toluene-water-PDMS system. The binary interaction parameters τ ij and τ ji for VOC-water mixtures can be obtained from the vapor-liquid equilibrium data, and the binary interaction parameters between solvent and polymer material (τ ip , τ pi & τ jp , τ pj ) can be obtained from the pure component vapor sorption experiments [42].…”