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

Razvan Caracas; Anais Kobsch; Natalia  V. Solomatova; Zhi Li; Francois Soubiran; Jean-Alexis Hernandez

doi:10.3791/61534

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Chimie

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

Journal JoVE
Chimie

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Journal JoVE Chimie

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

4,018 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

Summary

Melts and fluids are ubiquitous vectors of mass transport in natural systems. We have developed an open-source package to analyze ab initio molecular-dynamics simulations of such systems. We compute structural (bonding, clusterization, chemical speciation), transport (diffusion, viscosity) and thermodynamic properties (vibrational spectrum).

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

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