ENGG(SERC)3-928: Multiscale Modelling of Materials (L-T-P-C) : 3-0-1-3

Course Coordinator: Dr. Anandavalli

Introduction to multiscale modelling and analysis:Computational modelling; Multiscale nature of materials; Importance of multiscale modelling; Identification of scales; Macro, meso, micro and nano scales Рoverview; Engineering Mechanics Principles; fundamentals of thermodynamics; Mechanics of materials; Micromechanics; Quantum mechanics; Essential continuum mechanics. Nano scale mechanics: Nanostructure; Mechanical Forces and Potential Energy, Nano computational Methods: Ab-initio simulations; Molecular Mechanics, Energy minimization methods, Molecular Forces, Interatomic force and Potential function, Pseudo-potentials, Molecular Dynamics; Monte Carlo simulations; Nano structure of cementitious composites; CSH development; Nano experimentation. Micro and meso scale modelling and analysis: Microstructure features; particle based model; particle kinetics; hydration kinetics; phase reactions; particle expansion mechanism; Microstructural analysis; Lattice model principles and mechanics; implementation of heterogeneity; generation of uniform and random lattice structures; 2D and 3D lattice structure; generation of particle structure; fracture mechanics concepts; Concrete deterioration and fracture simulation; Hydration process of cement. Macro scale response: Features of macroscale; Mechanics of structures; Material models; FEM concepts; mechanical properties; cracking mechanism; prediction of cracks; modelling of concrete. Bridging techniques: Systematic upscaling: coarsening; Homogenization methods; Representative Volume Elements; Volume Averaging; Quasi-Continuum Method, Transport of parameters; Information exchange; Concurrent and sequential multiscale models; Application to response of brittle material to performance of structure; Bottom-up and top-down approaches