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DOI :
10.3791/61534-v
•
6:37 min
September 17th, 2021
Chapters
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
溶融物や流体は、自然界における大量輸送のユビキタスベクターです。我々は、このようなシステムのab initio分子動力学シミュレーションを分析するためのオープンソースパッケージを開発しました。構造(接合、クラスター化、化学種分化)、輸送(拡散、粘度)、熱力学的特性(振動スペクトル)を計算します。
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