Time‐dependent Diffusion Coefficient and Conventional Diffusion Constant of Nanoparticles in Polymer Melts by Mode‐coupling Theory

2013 ◽  
Vol 26 (2) ◽  
pp. 163-171 ◽  
Author(s):  
Xin‐yu Lai ◽  
Nan‐rong Zhao
Keyword(s):  
Diffusion Coefficient ◽  
Mode Coupling ◽  
Polymer Melts ◽  
Diffusion Constant ◽  
Time Dependent ◽  
Coupling Theory ◽  
Mode Coupling Theory

Dynamics of a Supercooled Lennard-Jones System: Qualitative and Quantitative Tests of Mode-Coupling Theory

1996 ◽  
Vol 455 ◽  
Author(s):  
Walter Kob ◽  
Markus Nauroth
Keyword(s):  
Mode Coupling ◽  
Diffusion Constant ◽  
Qualitative Description ◽  
Simple Liquid ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Lennard Jones ◽  
Intermediate Scattering Function ◽  
Coupling Equations ◽  
Critical Amplitudes

We present the results of a molecular dynamics computer simulation of a supercooled binary Lennard-Jones mixture. By investigating the temperature dependence of the diffusion constant and of the intermediate scattering function, we show that the ideal version of the mode-coupling theory of the glass transition is able to give a good qualitative description of the dynamics of this system. Using the partial structure factors, as determined from the simulation, as input, we solve the mode-coupling equations in the long time limit. From the comparison of the prediction of the theory for the critical temperature, the exponent parameter, the wave-vector dependence of the nonergodicity parameters and the critical amplitudes with the results of the simulation, we conclude that the theory is also able to predict correctly the non-universal properties of the dynamics of a supercooled simple liquid.

scholarly journals From caging to Rouse dynamics in polymer melts with intramolecular barriers: A critical test of the mode coupling theory

2011 ◽  
Vol 134 (2) ◽  
pp. 024523 ◽  
Author(s):  
Marco Bernabei ◽  
Angel J. Moreno ◽  
Emanuela Zaccarelli ◽  
Francesco Sciortino ◽  
Juan Colmenero
Keyword(s):  
Mode Coupling ◽  
Polymer Melts ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Critical Test
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