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Topic Title: ReaxFF User Manual
Topic Summary: A. van Duin, Caltech. Bridge between quantum chemical and empirical force fields
Created On: 11/27/2007 11:36 AM

 11/27/2007 11:36 AM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

ReaxFF aims to provide a transferable potential, applicable to a wide range of chemical environments. To ensure its transferability, the following general guidelines have been adopted in its development:
• No discontinuities in energy or forces, even during reactions.
• Each element is described by just one force field atom type. The ReaxFF metal oxide oxygen is described by the same parameters as the ReaxFF oxygen in organic molecules. ReaxFF does not have separate sp2 and sp3 atoms for carbon, the method determines the atoms hybridization from its chemical environment.
• No pre-definition of reactive sites is necessary using ReaxFF. Although it is possible to drive reactions using restraints (see Input files section) this is not required; given the right temperature and chemical environment reactions will happen automatically.

Available ReaxFF parameter sets and parameter sets under development:
• hydrocarbons
• all-carbon
• nitramines
• CONSH-systems, proteins
• Si/SiO2
• Al/AlO
• SiN
• Zr/ZrO2
• Mo/Mo-oxides
• Pt, Pt-C, Pt-H, Pt-O

Citation: A. van Duin, "ReaxFF User Manual," Materials and Process Simulation Center, Beckman Institute, California Institute of Technology, December 2002.

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