Introduction

This chapter outlines the work “Supercomputing for Molecular Dynamics Simulations: Handling Multi-Trillion Particles in Nanofluidics” and defines the overall scope of this book. Several flavors of molecular dynamics (MD) simulation are introduced, and we point out the different requirements on MD depending on the field in which MD is applied. Since we focus on the application of MD in the relatively new domain of process engineering, we discuss which ideas from molecular biology and its mature simulation codes can be re-used and which need to be re-thought. This is necessary since both molecular models as well as particle numbers used in computational molecular engineering noticeably vary from molecular biology. Furthermore, we outline the methodology and structure if this book.