The ReaxFF program
ReaxFF is a new program for modeling chemical reactions with force fields based upon the reactive force field method of van Duin and coworkers. See: A.C.T. van Duin, S. Dasgupta, F. Lorant, F and W.A. Goddard III J. Phys. Chem. A 105, 9396 (2001). SCM has significantly optimized the original code in our implementation of this method. Memory bottlenecks have been removed, and the code has been parallelized. Systems consisting of a 3D box of multiple molecules totaling tens of thousands of atoms can now be modeled.
It includes parameters for many elements not included in traditional force fields, such as a number of transition metals. ReaxFF has been used over the past decade in various studies of inhomogeneous reactive systems, including solvent environments, interfaces, and molecules on metal and metal oxide surfaces.
The ReaxFFinput module of our GUI allows a user to setup a system for the modeling of chemical reactions
A summary of ReaxFF's features:
Molecular dynamics and minimizations using reactive force fields
Model reactants, intermediates and products for systems of up to tens of thousands of atoms in a 3D box
Packmol builder for setup of complex systems of differing molecules
Define different temperature regimes, pressure constraints, bond constraints, et cetera
Analyze changing molecular composition during a reactive dynamics run
The output of a dynamic chemical reaction can be visualized with the ADFmovie program module, and the concentrations of reactants, products and intermediates can be tracked. The combustion of methane is displayed.
To find more information about ReaxFF please visit SCM web page.
