Development and application of reactivity force field for multiscale study of nanomaterials based on boron element.
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 bulk-materials such as nanotubes, boron sheets and cage-formed fullerenes. To improve the fundamental physicochemical properties and applicability of these materials, impurities such as alkali and 3dtransition metals will be introduced into host materials. The doped materials having high stability will further be studied for applications in sequestration of CO2, capture and storage of small industrial gases and catalysts for chemical reactions. To achieve these purposes, three specific objectives can be elaborated as follows. The first objective of the project is to generate sets of parameters of reference structures by using highly accurate quantum chemical calculations. The second goal is to subsequently develop reactivity force fields (ReaxFF) derived from the QC calculations. The final goal of this project is to study the boron-based nanomaterials having specific chemical, optoelectronic properties… by using multi-scale simulation methods. The effects of alkali and 3d-transition metals to geometrical, electronic, magnetic, stability of impure boron clusters (BnM) containing up to hundreds atoms will be systematically investigated. We will provide elements of answer to the question of how the impurities affect the physicochemical properties, and the use of the resulting mixed clusters and coated bulk-materials in different technological applications.