I am pleased to announce the publication of the second edition of my book chapter: “A Short Introduction to the Molecular Dynamics Simulation of Nanomaterials” [1] in Micro and Nanomanufacturing, Volume II, edited by W. Ahmed and M. J. Jackson, Springer, 2025. This new edition reflects both the rapid evolution of molecular dynamics (MD) simulations over the past decade and their growing role in nanoscience.

Molecular dynamics simulations have become a cornerstone of modern nanoscience. They allow us to observe matter at the atomic scale, following the motion of thousands—or millions—of atoms in time, effectively turning the computer into a virtual microscope. From nanoparticles and nanotubes to polymers, membranes, and bio–nano interfaces, MD simulations provide insights that are often inaccessible to experiments alone. They help us understand:

• Structural organization at the nanoscale
• Dynamic processes such as adsorption, diffusion, and self-assembly
• Thermodynamic and mechanical properties relevant to material design

This chapter is written with the explicit goal of making these ideas accessible, without sacrificing physical rigor.

Continue reading →