A new approach to dynamical determination of the active zone in the framework of the hybrid model (quantum mechanics/ molecular mechanics)

摘要

A new approach to dynamical determination of the active zone in the framework of the hybrid model (quantum mechanics/ molecular mechanics) is developed in this work. The proposed approach is based on using of the original method for calculation of the local stress on the atoms of structure, experiencing different external influence. The algorithm of realization of the proposed approach in the framework of the hybrid model 'hot spot' using the quantum tight binding method and empirical method based on REBO potential is described in details. The test problem of simulation for behavior of zigzag carbon nanotube at the tension is solved to approbate the presented approach.