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Chapitres
- 00:05Introduction
- 00:24Analysis of the Molecular-dynamics Runs
- 01:15Perform the Structural Analysis
- 02:05Perform the Speciation Analysis
- 02:51Compute Diffusion Coefficients
- 03:27Time Correlation Functions
- 04:04Thermodynamic Parameters Stemming from the Simulations
- 04:29Results: Lifetime of the Si-O Chemical Species
- 05:59Conclusion
Smelter og væsker er allestedsnærværende vektorer for massetransport i naturlige systemer. Vi har udviklet en open source-pakke til at analysere ab initio molekylær-dynamik simuleringer af sådanne systemer. Vi beregner strukturelle (limning, klyngedannelse, kemisk speciation), transport (diffusion, viskositet) og termodynamiske egenskaber (vibrationelle spektrum).
