Development and application of reactivity force field for multiscale study of nanomaterials based on boron element. KU Leuven
Although molecular dynamics simulations are important techniques in theoretical studies of materials, no reliable force fields are actually available for treatment of the clusters of the elements. Our main objective is therefore to develop a set of highly accurate reactivity force fields and to apply them to multiscale studies of nanomaterials based on boron. The nanomaterials considered include medium and large-size atomic clusters and ...