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Diffusion time-scale invariance, randomization processes, and memory effects in Lennard-Jones liquids.
Renat M Yulmetyev1, Anatolii V Mokshin, Peter Hänggi
1Department of Physics, Kazan State Pedagogical University, 420021 Kazan, Russia. rmy@dtp.ksu.ras.ru
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|December 20, 2003
Summary
We calculated diffusion coefficients for Lennard-Jones liquids using time-scale invariance theory. Our findings align well with molecular dynamics data, confirming the theory
Area of Science:
- Physical Chemistry
- Computational Physics
Background:
- Understanding liquid diffusion is crucial for chemical processes.
- Lennard-Jones potentials model simple fluids effectively.
Purpose of the Study:
- To calculate diffusion coefficients for Lennard-Jones liquids.
- To validate a new theoretical approach against simulation data.
Main Methods:
- Utilizing time-scale invariance of relaxation processes.
- Performing numerical calculations for diffusion coefficients.
- Analyzing the non-Markovity parameter.
Main Results:
- Achieved good agreement between theoretical calculations and molecular dynamics data.
- Demonstrated the theory's validity across various densities and temperatures.
- Quantified statistical memory effects in diffusion.
Conclusions:
- The time-scale invariance theory accurately predicts diffusion in Lennard-Jones liquids.
- Statistical memory effects play a significant role in liquid diffusion.