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Chapter 6

Non-equilibrium Molecular Dynamics

This chapter discusses non-equilibrium molecular dynamics computer simulations. The focus is on the computation of coefficients that quantify transport properties (diffusion, thermal conductivity and viscosity) of simple and complex fluids as well as their interfaces. Several non-equilibrium methods are discussed, highlighting their connection to non-equilibrium thermodynamics. Coupling phenomena are also considered and applications to bulk fluids and interfaces are reviewed.

Publication details


Print publication date
16 Oct 2015
Copyright year
2016
Print ISBN
978-1-78262-024-2
PDF eISBN
978-1-78262-254-3
ePub eISBN
978-1-78262-736-4