In 2007 we wrote a review, entitled ‘Homogeneous nonequilibrium molecular dynamics simulations of viscous flow: techniques and applications’ [1]. Our aim then was to write a comprehensive review of the current state of the field. Though limited only to homogeneous fluids, it was clear to us then that such a review was necessary because of the growing popularity of nonequilibrium molecular dynamics (NEMD) as a powerful tool to study the transport of molecular fluids far from equilibrium. While NEMD is powerful, it is also subtle and it is often quite easy to make fundamental errors in the design and implementation of algorithms and, hence, generate results that are not what the researcher actually intends.

There are several books that deal with NEMD methods, but only the one by Evans and Morriss is entirely devoted to the field [2]. However, this influential book concentrates more on the theoretical foundations of the field, rather than providing broad algorithmic guidance for those interested in writing NEMD programs. Furthermore, the mathematical depth of the treatment presents the subject in a way that may not be readily absorbed or implemented by graduate students or nonspecialist scientists or engineers who wish to make use of reliable NEMD algorithms in their research.

It is with this point central in our thoughts that we felt it timely to write a book that could appeal to the general practitioner in the broader field of molecular simulation: not only one which builds upon previous knowledge, but also one that provides a more general overview of the field – its motivations and theoretical foundations – introduces state-of-the-art algorithms, and provides guidance on how to design reliable NEMD code for both atomic and molecular fluids. Furthermore, this book now addresses the shortcoming of our 2007 review, in that we discuss techniques to simulate highly confined fluids, thus enabling researchers to apply these methods to the realm of nanofluidics. In this realm, traditional concepts of local transport coefficients must be questioned, and the principles of generalised hydrodynamics embraced. Not every NEMD method is discussed, and at the outset we acknowledge this limitation; time and space restrictions make it impossible to condense all methods into a single book. But we have hopefully discussed many of the important methods used to simulate liquids far from equilibrium, as well as their strengths and limitations.