ME 697R Lecture 3.5: Molecular Dynamics - Autocorrelation Function and Transport Properties

By Xiulin Ruan

Mechanical Engineering, Purdue University, West Lafayette, IN

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Researchers should cite this work as follows:

  • Xiulin Ruan (2019), "ME 697R Lecture 3.5: Molecular Dynamics - Autocorrelation Function and Transport Properties," https://nanohub.org/resources/31249.

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2004 Mechanical Engineering, Purdue University, West Lafayette, IN

ME 697R Lecture 3.5: Molecular Dynamics - Autocorrelation Function and Transport Properties
  • Lecturre 3.5: Autocorrelation Function and Transport Properties 1. Lecturre 3.5: Autocorrelation … 0
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  • Correlation Functions 2. Correlation Functions 17.317317317317318
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  • Example: Sinusoidal Function 3. Example: Sinusoidal Function 308.641975308642
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  • Analytical Solution for Autocorrelation 4. Analytical Solution for Autoco… 370.77077077077081
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  • Implementation in MD 5. Implementation in MD 613.84718051384721
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  • Back to the Sinusoidal Example 6. Back to the Sinusoidal Example 792.82615949282615
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  • Green-Kubo Relations for Transport Properties 7. Green-Kubo Relations for Trans… 970.1368034701369
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  • Velocity-Velocity Autocorrelation Function for Solids 8. Velocity-Velocity Autocorrelat… 1063.6636636636638
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  • Phonon Density of States 9. Phonon Density of States 1327.1604938271605
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  • Heat Current 10. Heat Current 1564.5311978645314
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  • Green-Kubo Relation for Thermal Conductivity 11. Green-Kubo Relation for Therma… 1740.8408408408409
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  • Ensemble Average 12. Ensemble Average 1872.8395061728395
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  • EMD on Solid Argon 13. EMD on Solid Argon 2053.6536536536537
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  • Truncation Errors and Averaging Uncertainty 14. Truncation Errors and Averagin… 2398.6319652986322
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  • Exponential fitting of the HCACF 15. Exponential fitting of the HCA… 2637.6042709376043
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  • Applications of GK-MD in calculating k 16. Applications of GK-MD in calcu… 2946.5131798465131
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  • Simulation Domain Size Effect 17. Simulation Domain Size Effect 2996.0627293960629
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  • Uncertainty: HCACF and k Distributions of Ar 18. Uncertainty: HCACF and k Distr… 3176.8101434768105
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  • A Universal Relation of the Uncertainty 19. A Universal Relation of the Un… 3424.2575909242578
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