Other available formats:
Looking for an inspection copy?
This title is not currently available for inspection. However, if you are interested in the title for your course we can consider offering an inspection copy. To register your interest please contact email@example.com providing details of the course you are teaching.
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
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.
Review was not posted due to profanity×
- 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
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.
Find resources associated with this titleYour search for '' returned .
Type Name Unlocked * Format Size
This title is supported by one or more locked resources. Access to locked resources is granted exclusively by Cambridge University Press to lecturers whose faculty status has been verified. To gain access to locked resources, lecturers should sign in to or register for a Cambridge user account.
Please use locked resources responsibly and exercise your professional discretion when choosing how you share these materials with your students. Other lecturers may wish to use locked resources for assessment purposes and their usefulness is undermined when the source files (for example, solution manuals or test banks) are shared online or via social networks.
Supplementary resources are subject to copyright. Lecturers are permitted to view, print or download these resources for use in their teaching, but may not change them or use them for commercial gain.
If you are having problems accessing these resources please contact firstname.lastname@example.org.
Sorry, this resource is locked
Please register or sign in to request access. If you are having problems accessing these resources please email email@example.comRegister Sign in
You are now leaving the Cambridge University Press website. Your eBook purchase and download will be completed by our partner www.ebooks.com. Please see the permission section of the www.ebooks.com catalogue page for details of the print & copy limits on our eBooks.Continue ×
Are you sure you want to delete your account?
This cannot be undone.
Thank you for your feedback which will help us improve our service.
If you requested a response, we will make sure to get back to you shortly.×