Description
Book SynopsisThis book describes the growing field of nonequilibrium molecular dynamics (NEMD), written in the form that will appeal to the general practitioner in molecular simulation. It introduces the theory fundamental to the field, namely nonequilibrium statistical mechanics and nonequilibrium thermodynamics, provides state-of-the-art algorithms and advice for designing reliable NEMD code, and examines applications for both atomic and molecular fluids. It discusses homogenous and inhomogeneous flows and pays considerable attention to highly confined fluids, such as nanofluidics. In addition to statistical mechanics and thermodynamics, the book covers such themes as temperature and thermodynamic fluxes and their computation, the theory and algorithms for homogeneous 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--
Table of Contents1. 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.
