Nanoparticle diffusion in polymer melts: Molecular dynamics simulations and mode-coupling theory

2020 ◽  
Vol 152 (23) ◽  
pp. 234902
Author(s):  
Hristina Popova ◽  
Sergei A. Egorov ◽  
Andrey Milchev
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Mode Coupling ◽  
Polymer Melts ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Nanoparticle Diffusion ◽  
Dynamics Simulations

scholarly journals On the Bauschinger effect in supercooled melts under shear: Results from mode coupling theory and molecular dynamics simulations

2013 ◽  
Vol 138 (12) ◽  
pp. 12A513 ◽  
Author(s):  
Fabian Frahsa ◽  
Amit Kumar Bhattacharjee ◽  
Jürgen Horbach ◽  
Matthias Fuchs ◽  
Thomas Voigtmann
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Mode Coupling ◽  
Bauschinger Effect ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Dynamics Simulations

scholarly journals Hard discs under steady shear: comparison of Brownian dynamics simulations and mode coupling theory

2009 ◽  
Vol 367 (1909) ◽  
pp. 5033-5050 ◽  
Author(s):  
Oliver Henrich ◽  
Fabian Weysser ◽  
Michael E. Cates ◽  
Matthias Fuchs
Keyword(s):  
Brownian Dynamics ◽  
Mode Coupling ◽  
Transition Density ◽  
Two Dimensions ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Stationary Structure ◽  
Homogeneous Shear Flow ◽  
Dynamics Simulations ◽  
Brownian Dynamics Simulations

Brownian dynamics simulations of bidisperse hard discs moving in two dimensions in a given steady and homogeneous shear flow are presented close to and above the glass transition density. The stationary structure functions and stresses of shear-melted glass are compared quantitatively to parameter-free numerical calculations of monodisperse hard discs using mode coupling theory within the integration through transients framework. Theory qualitatively explains the properties of the yielding glass but quantitatively overestimates the shear-driven stresses and structural anisotropies.

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