Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

4.3K Views

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06:37 min

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September 17th, 2021

DOI :

10.3791/61534-v

September 17th, 2021

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Razvan Caracas¹^,², Anais Kobsch¹, Natalia V. Solomatova¹, Zhi Li¹, Francois Soubiran¹^,³, Jean-Alexis Hernandez¹^,²

¹Ecole Normale Supérieure de Lyon, Laboratory of Geology of Lyon UMR5276, CNRS, ²Centre for Earth Evolution and Dynamics (CEED), University of Oslo, ³CEA, DAM, DIF

Summary

Chapters in this video

0:05

Introduction

0:24

Analysis of the Molecular-dynamics Runs

1:15

Perform the Structural Analysis

2:05

Perform the Speciation Analysis

2:51

Compute Diffusion Coefficients

3:27

Time Correlation Functions

4:04

Thermodynamic Parameters Stemming from the Simulations

4:29

Results: Lifetime of the Si-O Chemical Species

5:59

Conclusion

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