Nonequilibrium Molecular Dynamics Theory, Algorithms and Applications

Written by two specialists with over twenty-five years of experience in the field, this valuable text presents a wide range of topics within the growing field of nonequilibrium molecular dynamics (NEMD). It introduces theories which are fundamental to the field - namely, nonequilibrium statistical mechanics and nonequilibrium thermodynamics - and provides state-of-the-art algorithms and advice for designing reliable NEMD code, as well as examining applications for both atomic and molecular fluids. It discusses homogenous and inhomogenous flows and pays considerable attention to highly confined fluids, such as nanofluidics. In addition to statistical mechanics and thermodynamics, the book covers the themes of temperature and thermodynamic fluxes and their computation, the theory and algorithms for homogenous shear and elongational flows, response theory and its applications, heat and mass transport algorithms, applications in molecular rheology, highly confined fluids (nanofluidics), the phenomenon of slip and how to compute it from basic microscopic principles, and generalized hydrodynamics.

1. Introduction; 2. Nonequilibrium thermodynamics; 3. Statistical mechanical foundations; 4. Temperature and thermodynamic fluxes; 5. Homogenous flows for atomic fluids - theory; 6. Homogenous flows for atomic fluids - applications; 7. Homogenous heat and mass transport; 8. Homogenous flows for molecular fluids; 9. Inhomogenous flows for atomic fluids; 10. Confined molecular fluids; 11. Generalised hydrodynamics and slip.

Billy D. Todd undertook his bachelor and doctoral studies in physics at the University of Western Australia and Murdoch University in Perth, Australia. He then completed postdoctoral appointments at the University of Cambridge and the Australian National University, before moving to the Commonwealth Scientific and Industrial Research Organisation (CSIRO) in Melbourne in 1996. In 1999 he took up an academic appointment at Swinburne University of Technology, Victoria where he is currently Professor and Chair of the Department of Mathematics. His research focus is on statistical mechanics, nonequilibrium molecular dynamics and computational nanofluidics. He is a Fellow of the Australian Institute of Physics and a former President of the Australian Society of Rheology.
Peter J. Daivis holds Bachelor and Masters degrees in Applied Physics from the Royal Melbourne Institute of Technology (RMIT), a Graduate Diploma in Applied Colloid Science from Swinburne University of Technology, and a Ph.D. from Massey University, New Zealand. After completing his Ph.D. he worked on computational and theoretical investigations of transport processes at the Australian National University. He joined RMIT in 1995 as a lecturer and has held the position of Professor since 2011. His research interests include applications of thermodynamics, statistical mechanics and computational physics to nonequilibrium phenomena. He is a member of the Australian Institute of Physics, the Institute of Physics UK and is currently President of the Australian Society of Rheology.