Waiting
Elaborazione accesso...

Trial ends in Request Full Access Tell Your Colleague About Jove
Journal / Chemistry / Analyzing Melts and Fluids from Ab Initio…
JoVE Journal
Chemistry

Questo Contenuto è ad Accesso gratuito.

JoVE Journal Chemistry
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

Capitoli

Riepilogo
Automatic Translation

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).

Tags

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
Read Article

Get cutting-edge science videos from JoVE sent straight to your inbox every month.

Waiting X
Simple Hit Counter