1. A method for determining a viable containment design of a data center and systematic implementation of the determined containment design in the data center using a computational fluid dynamics (CFD) based virtual simulation, the method comprises processor implemented steps of: a. collecting data pertaining to a plurality of design and operational parameters of the data center using a Design and Operational Parameters Collection Module; b. performing CFD simulations for collected design and operational parameters' data for each individual containment design, determining a viable containment design of the data center by comparing CFD simulation results of various containment designs and providing a set of recommendations for the viable containment design implementation using a Containment Design Determination Module; and c. re-evaluating the determined viable design using Containment Design Determination Module iteratively considering practical implementation as one of the parameter for re evaluation for refining the recommendations and further implementing the refined recommendations of the determined containment design in the data center, systematically using a Containment Design Implementation Module.