Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields.

Reactive force fields provide an affordable model for simulating chemical reactions at a fraction of the cost of quantum mechanical approaches. However, classically accounting for chemical reactivity often comes at the expense of accuracy and transferability, while computational cost is still large relative to nonreactive force fields. In this Perspective, we summarize recent efforts for improving the performance of reactive force fields in these three areas with a focus on the ReaxFF theoretical model.

Development and initial applications of an e-ReaxFF description of Ag nanoclusters.

Metal nanocrystals are of considerable scientific interest because of their uses in electronics, catalysis, and spectroscopy, but the mechanisms by which nanocrystals nucleate and grow to achieve selective shapes are poorly understood. Ab initio calculations and experiments have consistently shown that the lowest energy isomers for small silver nanoparticles exhibit two-dimensional (2D) configurations and that a transition into three-dimensional (3D) configurations occurs with the addition of only a few atoms. We parameterized an e-ReaxFF potential for Ag nanoclusters (N ≤ 20 atoms) that accurately reproduces the 2D-3D transition observed between the Ag and Ag clusters.