In this work, we have studied the computational development of Colloidal Gas Aphrons (referred to as CGA henceforth) using the Molecular Modelling software (QuantumATK®), through energy optimization techniques. The developed CGA molecule has shown potential applications in separating D-glucose from the date-palm extract and in the removal of azo-dyes from water due to the formation of strong to moderate hydrogen bonds with these separating molecules. We have, therefore, estimated the hydrogen bond energies formed during the separation process and have quantified these hydrogen bonds based on hydrogen bond length. The details of the molecule development of CGA, D-glucose, and three azo-dyes have been reported subsequently in this report. We have also described the complete steps involved in the energy optimization techniques for each of the above molecules and its complex formation with CGA in the methodology section of this report. Finally, in the results section, we discuss the separation mechanism of D-glucose and azo-dyes using the designed CGA