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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

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

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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

3,991 Views

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06:37 min

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September 17, 2021

DOI:

10.3791/61534-v

DOI:

10.3791/61534-v

•

06:37 min

September 17, 2021

•

15 Views

Razvan Caracas^1,2, Anais Kobsch¹, Natalia V. Solomatova¹, Zhi Li¹, Francois Soubiran^1,3, Jean-Alexis Hernandez^1,2

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

Özet

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）。

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