A mode-coupling theory treatment of the transport coefficients of the Lennard–Jones fluid

2008 ◽  
Vol 128 (14) ◽  
pp. 144508 ◽  
Author(s):  
S. A. Egorov
Keyword(s):  
Mode Coupling ◽  
Transport Coefficients ◽  
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.

Slow Dynamics in Supercooled Water

1996 ◽  
Vol 455 ◽  
Author(s):  
Francesco Sciortino ◽  
Piero Tartaglia ◽  
Paola Gallo ◽  
Sow-Hsin Chen
Keyword(s):  
Mode Coupling ◽  
Transport Coefficients ◽  
Supercooled Water ◽  
Supercooled Liquids ◽  
The Self ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Slowing Down ◽  
Liquid Behavior ◽  
Dynamics Simulations

ABSTRACTWe review some recent results on the self-dynamics in deep supercooled (simulated) water, obtained by analyzing very long Molecular Dynamics simulations. We discuss the possibility of interpreting the observed slowing down of the dynamics in terms of Mode Coupling Theory for supercooled liquids and, at the same time, of associating the experimentally observed anomalies of the transport coefficients in water on lowering the temperature to the formation of long living cages. The so-called critical Angeli temperature TA in supercooled water could be interpreted as kinetic glass transition temperature, relaxing the need of a thermodynamic singularity for the explanation of the dynamic anomalies of liquid water. In the end we discuss the possibility that TA acts as cross-over temperature from fragile to strong liquid behavior.

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