15: Modelling Nanoscale Systems: The Computational Microscope Check Access

Chapter 15 delves into the computational modeling methods used to study nanoscale systems. Bridging theory and experimental results, computational nanoengineering acts as a lens to understand dynamics and molecular conformations that can be difficult to capture experimentally. This chapter unfolds the history, applications, and future trajectory of modeling at the nanoscale, elucidating techniques such as quantum mechanical methods and classical molecular dynamics. It underscores the significance of model validation and discusses the practical aspects of running these simulations. While highlighting the limitations, the chapter advocates for modeling as an essential tool for theoretical validation and predictive design in the field of nanoengineering.