Introduction to Molecular Simulations for Chemical Engineers

Understanding how molecules interact at the microscopic level is essential for designing modern materials, chemical processes, and advanced molecular systems. This text-based course guides you through the fundamental principles of molecular simulation, starting from the basic quantum mechanics of one-electron systems to complex multi-particle ensembles. By completing this course, you will develop a solid theoretical foundation and learn how to apply molecular dynamics and Monte Carlo methods to solve chemical engineering problems. What you'll learn: - Understand the fundamental physics of the Schrodinger wave equation for one-electron systems. - Apply quantum mechanics principles to describe atomic and molecular structures. - Explore the mechanics of molecular dynamics simulations and Monte Carlo algorithms. - Configure force fields and potential energy functions to accurately represent molecular interactions. - Analyze simulation outputs to predict thermodynamic and transport properties of chemical systems. - Discover modern software workflows and computational tools used in materials design. The course starts with key terminology and foundational quantum mechanics before progressing to molecular mechanics, statistical thermodynamics, and practical simulation setups. You will read detailed explanations, analyze conceptual simulation steps, and work through written exercises designed to solidify your understanding. This course is designed for chemical engineering students, materials scientists, and curious beginners with no prior simulation experience. Start building your molecular modeling foundation today.