Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Title:
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Author:
Caracas, Razvan
Personal Author:
Publication Information:
Cambridge, MA MyJoVE Corp 2016
Physical Description:
online resource (397 seconds)
Series:
Chemistry
General Note:
Title from resource description page
Abstract:
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).
Reading Level:
For undergraduate, graduate, and professional students
Subject Term:
Electronic Access:
https://www.jove.com/t/61534