ENGG(SERC) 3-913 : Molecular Dynamics (L-T-P-C) :3-0-0-3

Course Coordinator: Dr. Saptharishi Sasmal

Introduction : Molecular Dynamics: A General Overview, General Classification of Materials – Metal, Ceramic, Polymer, Composites, Macro composites and Nano-composites, Length Scale & Time Scale (Different Experimental and modeling Techniques at different length scales), Multiscale Modeling: A brief discussion;Theoretical background: Different types of energies: Bond, Angle, Torsion/dihedral, Electrostatic, van der Waals, Hydrogen bonding , Molecular Mechanics Force fields: Definition & Types, Mathematical Formulation of Molecular Dynamics equation, Different algorithms to solve differential equations of MD, Derivation of force field parameters; Computational Modeling and Simulations: Temperature & Pressure control: different methods, Periodic Boundary Conditions (PBC), Van der Waals interaction cut-offs, Ewald summation technique (electrostatic interaction), Different Ensembles, Minimizations and simulation using different MD platforms, Introduction to Steered Molecular Dynamics (SMD);Analysis and Interpretations: Analysis and interpretation of MD output, Visualizing MD trajectories, Estimation of Radial Distribution Function, Auto correlation Function, Mechanical Properties/Load Displacement Characteristics, Potential Energy Surface (PES) ; Applications of Molecular Dynamics:SMD on nanomaterials, Mechanical characterization of hydrated, engineered cement composites, Mechanical characterization of nanomodified polymers, Surface modifications, Functionalization of polymers, Interactions of Polymer with nanocomposites