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Brenner interaction model

Publisher: OneAngstrom

Updated: August 21, 2019


Latest versions

Windows: 0.8.2 on SAMSON 0.8.4

Linux: 0.8.2 on SAMSON 0.8.4

Mac: 0.8.2 on SAMSON 0.8.4

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Brenner interaction model

Publisher: OneAngstrom

Updated: August 21, 2019


Latest versions:

- Windows: 0.8.2 on SAMSON 0.8.4

- Linux: 0.8.2 on SAMSON 0.8.4

- Mac: 0.8.2 on SAMSON 0.8.4

Perform interactive simulations of carbon nanotubes, graphene and hydrocarbon systems. Build complex geometries thanks to this reactive force field.

The Brenner interaction model is a popular reactive empirical bond-order model able to precisely simulate hydrocarbon systems [1]. This SAMSON Element features an adaptive algorithm able to efficiently update force and energies during simulation, making it possible to interactively edit and build complex hydrocarbon systems [2].

A reactive model

Thanks to the Brenner interaction model, you may form and break bonds while simulating hydrocarbon systems.

Breaking bonds

Physically-based design

The Brenner interaction model helps you produce realistic conformations when editing molecules or building new systems from scratch.

BoatArmchair

Interactive simulation

Adaptive algorithms only compute necessary force updates and have sub-linear complexity. This makes it possible to interactively simulate even complex models.

Nanotube

Usage

Select the atoms you want to simulate, or nothing if you want to simulate all carbon and hydrogen atoms in the document. Choose "Brenner interaction model" as the interaction model and a state updater. For example, choose "Interactive modeling" as a state updater for interactive construction.

Please refer to this page for more information about interactive simulation.

References

[1] Donald W. Brenner, Olga A. Shenderova, Judith A. Harrison, Steven J. Stuart, Boris Ni and Susan B. Sinnott. A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons. Journal of Physics: Condensed Matter, Volume 14, Number 4.

[2] Mael Bosson, Sergei Grudinin, Xavier Bouju, Stephane Redon. Interactive physically-based structural modeling of hydrocarbon systems. Journal of Computational Physics, Volume 231, Issue 6, 2012, Pages 2581-2598.