Nonequilibrium Molecular Dynamics
Theory, Algorithms and Applications
- Billy D. Todd, Swinburne University of Technology, Victoria
- Peter J. Daivis, Royal Melbourne Institute of Technology
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.Read more
- The only book on the topic that discusses fundamental theory, numerical algorithms, and illustrative applications of nonequilibrium molecular dynamics simulation (NEMD)
- Contains detailed discussion of many issues that are often not discussed in depth or are scattered through the research literature
- Includes illustrative computer simulations used to calculate relevant transport properties of fluids out of equilibrium
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- Date Published: March 2017
- format: Adobe eBook Reader
- isbn: 9781316983959
- availability: This ISBN is for an eBook version which is distributed on our behalf by a third party.
Table of Contents
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.
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