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Modeling and simulation of batch adsorption of the organic dye methylene blue (MB) by modified metal‐organic framework‐5 (MOF‐5) were investigated. The reported data on the adsorption of MB dye onto Wells‐Dawson acids (H6P2W18O62)‐immobilized MOF‐5 were employed. The film‐pore diffusion model was developed based on external mass transfer coefficient and pore diffusion coefficient that govern the mass transfer process in batch organic dye adsorption. Applying the estimated parameters, the MB adsorption by using modified MOF‐5 was examined to evaluate the effects of MOF‐5 modification, initial dye concentration, temperature, and the dosage of adsorbent. The adsorption capacity of modified MOF‐5 (H6P2W18O62/MOF‐5) was higher than pure MOF‐5. Besides, a lower initial MB dye concentration, higher temperature, and lower adsorbent dosage resulted in higher MB dye adsorption capacity.