Distance fluctuation of a single molecule in Lennard-Jones liquid based on generalized Langevin equation and mode coupling theory

2014 ◽  
Vol 140 (15) ◽  
pp. 154109 ◽  
Author(s):  
Ping Li ◽  
Yunhong Dong ◽  
Nanrong Zhao ◽  
Zhonghuai Hou
Keyword(s):  
Single Molecule ◽  
Langevin Equation ◽  
Mode Coupling ◽  
Generalized Langevin Equation ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Lennard Jones

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.

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

1997 ◽  
Vol 126 ◽  
pp. 35-42 ◽  
Author(s):  
Walter Kob ◽  
Markus Nauroth ◽  
Hans C. Andersen
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulations ◽  
Low Temperatures ◽  
Mode Coupling ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Qualitative And Quantitative ◽  
Lennard Jones ◽  
Coupling Equations ◽  
Universal Properties

Using molecular dynamics computer simulations, we investigate the dynamics of a binary Lennard-Jones system at low temperatures. We show that this dynamics can be described well by mode-coupling theory. By solving numerically the mode-coupling equations for this system, we demonstrate that the theory is not only able to correctly predict the universal properties of this dynamics but also the nonuniversal properties.

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