The current study focuses on the impact of the following factors (i) fraction of hydrophobic PS block (XPS), (ii) charge fraction, (f) of hydrophilic PMA block, (iii) solution temperature (T), and (iv) mixing ratio (XSDS) of cationic and anionic surfactants in mixed micelle; on self-assembly of symmetric, asymmetric poly(styrene)-b-poly(methacrylic acid) diblock copolymer (BCP) and cationic dodecyltrimethylammonium bromide (DTAB), and anionic sodium dodecyl sulfate (SDS) surfactant (pure as well as mixed state) molecules in aqueous solution in aspects of kinetics, structural, hydration, and thermodynamics properties of micelle via molecular simulation technique. The polymeric micelle formation has the following stages- a) unimer insertion, b) fusion/fission among small aggregates, and c) chain distribution for the formation of equilibrium micelle, tackled by the number of clusters throughout trajectories. Micelle morphology transforms from ellipsoid to spherical with f and from spherical to ellipsoid with XPS. Symmetric or asymmetric PS-b-PMA micelle exists in an “Osmotic regime.” Micellization of surfactant molecules is a continuous association/dissociation process due to the rapid exchange of monomers between micelle and bulk solution. In cationic DTAB/anionic SDS surfactant mixture, mixed micelles are formed spontaneously by releasing counterions into solvent. Pure SDS, pure DTAB, SDS-rich (SR), and DTAB-rich (DR) micelle’s morphology transform from spherical to nonspherical (elongated sphere) structure with T. In contrast, mixed micelle’s shape changes from ellipsoid to spherical (20