A 3D CFD model was developed using COMSOL Multiphysics to predict the permeate flux and interfacial temperatures for Naphthol Blue-Black dye from its aqueous solution using vacuum membrane distillation(VMD) technique. The transport equations for momentum, heat, and mass transfer wereembracedin this CFD model. The heat and mass transfer coupling werealso incorporated at the contacting interfacial boundaries of feed solution with the membrane surface. Temperature and concentration distribution inside the membrane and module were determined using CFD modeling, and the theoretical permeate flux was evaluated using the convective heat transfer mechanism through the porous membrane structure.The effects of different process conditions of various factors like flow, temperature, vacuum, and concentration wereanalyzed on permeate flux through the developed CFD model. By determining the interfacial temperatures using CFD model, the temperature polarization coefficient (TPC)was estimated at different operating parameters. The comparison of developed CFD model is carried out with experimental conditions, and it is found best fitted with experimental data. (C) 2020 Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.