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Powdered activated carbon (ACc) made from corn cobs was successfully encapsulated using sodium alginate (ACc-(Na-Alg)). The beads were thoroughly described using TGA/TDA, FTIR, SEM, XRD, and zero charge point measurements (pH pzc). Theoretical evaluations were performed using calculations based on DFT, MD, and MC simulations. We looked at how well ACc-(Na-Alg) beads removed TDF from aqueous medium through adsorption. The pseudo-second-order kinetics and Langmuir isotherm models were found to be suitable for describing the adsorption process after an analysis of the isotherm and kinetics. We have an exothermic, spontaneous adsorption, as shown by thermodynamic analysis. The B.B.D-R.S.M path revealed that the quadratic polynomial model fits the experimental data well (F-value = 3273.253 and R2 = 1.000). Optimal conditions for TDF adsorption were observed at pH = 4, an initial TDF concentration = 0.1 mM, and an ACc-(Na-Alg) dose = 1 g. The manufactured beads were submitted to recycling, and after five cycles of regeneration, they demonstrated significant adsorption efficiency. There was a significant difference between the outcomes of theoretical calculations (DFT, Monte Carlo, and molecular dynamics simulations) and experimental techniques. It can be said that ACc-(Na-Alg) beads have high adsorption capacity and can be used to effectively remove drugs from wastewater. [Display omitted] [ABSTRACT FROM AUTHOR]