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

DOI :

10.3791/61534-v

6:37 min

September 17th, 2021

September 17th, 2021

3,651 Views

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

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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Ab Initio Molecular Dynamics Simulations

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