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使用 UMD 软件包分析 Ab Initio 分子动力学模拟中的熔体和流体
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Please note that all translations are automatically generated.
Click here for the English version.
使用 UMD 软件包分析 Ab Initio 分子动力学模拟中的熔体和流体
DOI:
10.3791/61534-v
•
06:37 min
•
September 17, 2021
•
Razvan Caracas
2
,
Anais Kobsch
,
Natalia V. Solomatova
,
Zhi Li
,
Francois Soubiran
3
,
Jean-Alexis Hernandez
2
1
Ecole Normale Supérieure de Lyon, Laboratory of Geology of Lyon UMR5276
,
CNRS
,
2
Centre for Earth Evolution and Dynamics (CEED)
,
University of Oslo
,
3
CEA, DAM, DIF
Chapters
00:05
Introduction
00:24
Analysis of the Molecular-dynamics Runs
01:15
Perform the Structural Analysis
02:05
Perform the Speciation Analysis
02:51
Compute Diffusion Coefficients
03:27
Time Correlation Functions
04:04
Thermodynamic Parameters Stemming from the Simulations
04:29
Results: Lifetime of the Si-O Chemical Species
05:59
Conclusion
Summary
Automatic Translation
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Automatic Translation
熔体和流体是自然系统中无处不在的质量传递载体。我们开发了一个开源软件包来分析此类系统的分子动力学模拟。我们计算结构(键合,聚类,化学形态),传递(扩散,粘度)和热力学性质(振动光谱)。
Tags
Ab Initio Molecular Dynamics
UMD Package
Physical Properties
Chemical Properties
Fluids
Python Scripts
MD Simulation
VASP
Pair Distribution Function
Interatomic Bond Distances
Coordination Polyhedra
Polymerization
Mean Square Displacement
Self-diffusivity
Diffusion Coefficients
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