Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications

We provide a review of the literature for non-equilibrium molecular dynamics (NEMD) simulations of homogeneous fluids. Our review focuses on techniques for simulations of shear and elongational flows in viscous fluids and covers the formulation and application of NEMD algorithms for atomic and molec...

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Bibliographic Details
Published inMolecular simulation Vol. 33; no. 3; pp. 189 - 229
Main Authors Todd, B. D., Daivis, Peter J.
Format Journal Article
LanguageEnglish
Published Taylor & Francis Group 01.03.2007
Subjects
Elongational flow
Non-equilibrium molecular dynamics
Non-equilibrium statistical mechanics
Rheology
Shear flow
Transport
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ISSN0892-7022
1029-0435
DOI10.1080/08927020601026629

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Summary:We provide a review of the literature for non-equilibrium molecular dynamics (NEMD) simulations of homogeneous fluids. Our review focuses on techniques for simulations of shear and elongational flows in viscous fluids and covers the formulation and application of NEMD algorithms for atomic and molecular fluids. We provide a set of expositions that can be effectively used as guidelines to formulate the relevant equations of motion, periodic boundary conditions and thermostats. We also provide a survey of applications in a convenient tabular form as an aid to researchers who wish to use NEMD to study transport phenomena.
Bibliography:ObjectType-Article-2
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ISSN:0892-7022
1029-0435
DOI:10.1080/08927020601026629