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

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

Article DOI: 10.3791/61534-v • 06:37 min • September 17th, 2021
September 17th, 2021 •
1,2, 1, 1, 1, 1,3, 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

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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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Keywords: 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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