Engineered structures include materials in certain arrangement and proportions to make a composite that provides desired properties to a structure. The mechanical and physical properties of the materials are measured through expensive and time consuming mechanical testing, and structural design is carried out using these properties thus warranting more time and cost spent on physical testing. Embodiments of the present disclosure provide multi-scale modeling and simulation techniques (MSMST) for design of composite materials with desired macro-scale properties wherein the (lower) MSMST are interconnected and each can pass on corresponding desired outputs to higher length-scales, which in turn evaluate macro-scale physical and mechanical properties/either to scale up the structure simulation, or to fine tune computational materials parameters thereby predicting behaviour of the structure based on determined properties of composite materials of the structure.