Introduction to Atomistic Modeling from Nano to Macro

How do materials behave under extreme stress, and how do molecular structures dictate real-world strength? To design the next generation of resilient materials and biomedical devices, modern engineers must understand the mechanical properties of matter starting at the atomic scale. This text-based course guides you from the fundamental principles of atomistic simulation to understanding complex material failure. You will transition from a foundational understanding of chemical bonds to simulating dynamic processes like crack propagation and protein unfolding. By learning how to bridge the gap between nanoscale interactions and macroscale engineering properties, you will gain the conceptual tools to analyze materials under extreme conditions. What you'll learn: - Understand the core principles of molecular dynamics and atomistic simulation frameworks - Define atomic interactions and select appropriate potential energy functions for different materials - Analyze how microscopic cracks propagate through crystal lattices under mechanical stress - Explore the mechanics of biological macromolecules, including protein unfolding under tensile loads - Apply multiscale modeling concepts to connect nanoscale simulations with macroscopic engineering properties - Practice evaluating simulation data to predict material failure and mechanical limits This course begins with essential physical chemistry concepts and classical mechanics foundations before moving into computational simulation methodologies and practical engineering applications. You will read clear, step-by-step mathematical explanations and study pseudocode examples designed to build your intuition for molecular modeling. This course is designed for engineering students, materials science enthusiasts, and researchers who are new to computational modeling. No prior simulation experience or advanced programming knowledge is required to begin. Start exploring the atomic foundations of modern materials engineering today.