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.

Structure of the Chapter

The chapter is organized to guide the reader from fundamentals to applications:

1. Physical foundations of molecular dynamics and classical force fields
2. Simulation setup and numerical methods, including boundary conditions and integration schemes
3. Equilibration, production runs, and trajectory analysis
4. Some examples of enhanced sampling methods for rare events and free-energy calculations
5. Case studies illustrating real-world nanomaterials problems taken from the author rsearch expreince.
6. A forward-looking perspective on future developments

As computational power continues to grow and multiscale methods mature, molecular dynamics simulations are becoming an integral part of materials design pipelines, not just a post hoc analysis tool. This chapter aims to provide readers with the conceptual tools needed to critically use MD simulations, interpret their results, and integrate them into broader nanomanufacturing and materials research workflows.

REFERENCE

D. Roccatano. A short Introduction to the Molecular Dynamics Simulation of Nanomaterials. Book chapter in Micro and Nanomanofacturing, Volume II. Editors: W. Ahmed and M. J. Jackson. 2025. Springer, Second edition.DOI: https://doi.org/10.1007/978-3-031-70499-4_