Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Title:
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Author:
Bodenschatz, Cameron J.
Personal Author:
Publication Information:
Cambridge, MA MyJoVE Corp 2016
Physical Description:
online resource (652 seconds)
Series:
Chemistry
General Note:
Title from resource description page
Abstract:
The goal of the protocol presented here is to generate and sample trajectories of configurations of liquid water molecules around catalytic species on a flat transition metal surface. The sampled configurations can be used as starting structures in quantum mechanics-based methods.
Reading Level:
For undergraduate, graduate, and professional students
Subject Term:
Electronic Access:
https://www.jove.com/t/59284