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Nonequilibrium Molecular Dynamics
Theory, Algorithms and Applications

  • Date Published: March 2017
  • availability: Available
  • format: Hardback
  • isbn: 9780521190091
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  • 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.

    • 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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    Customer reviews

    17th Oct 2019 by JHansen

    Non-equilibrium molecular dynamics (NEMD) is today widely used in many different research areas and will, without doubt, play an ever increasing role in both research and development projects. The NEMD technique is very powerful as many physical processes can be studied in greatest detail - this includes processes that are not easily investigated experimentally. At first, NEMD can appear very straight-forward to apply, however, it is critical to realise that one needs an in-depth understanding of the technique in order to apply it correctly, and, hence, to reach the correct conclusions. Non-equilibrium Molecular Dynamics - Theory, Algorithms, and Applications is exactly the book that gives the reader this understanding. The book title clearly states the overall contents: The authors go through the underlying theory, which includes both hydrodynamics and statistical mechanics. This leads to the correct atomistic equations of motion that must be used in the simulations. The implementations of the equations are illustrated through easy-to-read pseudo algorithms, and pit-falls are high-lighted. Many results from simulations are shown, for example, important nano-fluidic phenomena emerging from the simulations are discussed. The NEMD technique can be divided into two different categories, namely, synthetic-NEMD and direct-NEMD, both of which are presented. For synthetic-NEMD the standard atomistic SLLOD equations of motion are carefully discussed, and results from simulations are used to investigate the strain rate and frequency dependent viscosity. One example of why this book is important to read, at least for me, is that the authors elegantly show how the momentum balance equation is unaffected by the SLLOD-thermostat, whereas the heat flux is indeed affected. Advanced algorithms for elongational flows, the sinusoidal transverse field method, and molecular flows are also treated in great detail. For direct-NEMD the authors clarify how one correctly samples the data in order to get the correct hydrodynamical quantities. From my experience incorrect data sampling is frequently seen in scientific papers. Simulations of the Poiseuille flow are presented and discussed in great detail and the discussion includes velocity slip, non-local transport coefficients, and the molecular rotational coupling to the fluid flow. If you consider performing non-equilibrium molecular dynamics simulations, I highly recommend that you get a copy of Non-equilibrium Molecular Dynamics - Theory, Algorithms, and Applications. I frequently stubble across subtle errors when reading or reviewing papers on this topic, and I often find my self being in doubt about the underlying equations of motion. This book has helped me to avoid making subtle, yet embarrassing mistakes.

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    Product details

    • Date Published: March 2017
    • format: Hardback
    • isbn: 9780521190091
    • length: 367 pages
    • dimensions: 260 x 182 x 24 mm
    • weight: 0.84kg
    • availability: Available
  • Table of Contents

    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.

  • Resources for

    Nonequilibrium Molecular Dynamics

    Billy D. Todd, Peter J. Daivis

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  • Authors

    Billy D. Todd, Swinburne University of Technology, Victoria
    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, Royal Melbourne Institute of Technology
    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.

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