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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

12,208 Views

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10:52 min

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April 12, 2019

DOI:

10.3791/59284-v

DOI:

10.3791/59284-v

•

10:52 min

April 12, 2019

•

7 Views

Cameron J. Bodenschatz*¹, Xiaohong Zhang*¹, Tianjun Xie*¹, Jeremy Arvay², Sapna Sarupria, Rachel B. Getman

¹Department of Chemical and Biomolecular Engineering,Clemson University, ²Davidson School of Chemical Engineering,Purdue University

Tags

Multiscale Sampling Heterogeneous Water/metal Catalyst Interface Density Functional Theory Force-field Molecular Dynamics Liquid-phase Heterogeneous Catalysis Quantum Mechanics Liquid Environment Solvent Role VASP MCPliQ VMD LAMMPS NPT Simulation Equilibration Adsorbate Structure Energy Minimization Production Run

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