Nonequilibrium Molecular Dynamics: Theory, Algorithms and Applications

ISBN-13: 9780521190091 / Angielski / Twarda / 2017 / 367 str.

Billy D. Todd;Peter J. Daivis

Opis

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.

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Spis treści

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.