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Explosive Processes in Molecular Systems


Simulation of Explosive Processes in Molecular Systems under the Action of External Factors Using Quantum Chemical and Molecular Dynamics Methods

Tech Area / Field

  • CHE-THE/Physical and Theoretical Chemistry/Chemistry

8 Project completed

Registration date

Completion date

Senior Project Manager
Malakhov Yu I

Leading Institute
VNIITF, Russia, Chelyabinsk reg., Snezhinsk


  • Los-Alamos National Laboratory, USA, NM, Los-Alamos\nMolecular Simulations Inc., USA, CA, San Diego

Project summary

Some processes, which can lead to explosion, are initiated in the explosive materials under intensive external actions. Increased safety of industrial operations require more safe explosives in compared with the existing ones.

The main goal of the Project is to develop a methodological basis for the creation of the industrial safe explosives (insensitive with respect to the external actions).

We suggest to develop theoretical model and adapt existing programs of quantum chemistry and molecular dynamics for stimulation of explosion processes taking place in molecular systems under the heat and impact action.

These investigations should be carried out into two directions: the simulation of the evolution of the small molecular family under external actions (the dynamics approach) and the investigation of the dependence of explosion initiating parameters on molecular structure parameters responsible for the reactivity (the static approach).

About 35 people would be partially distracted from the efforts associated with the weapons modernization.

Major results of the proposed work should be as follows:

1. adaptation and partial modernization of the programs giving way to the realization of the non-empirical molecular dynamics method for the simulation of processes in molecular systems under external actions;
2. calculation for molecular family on the example of nitromethane (CH3O2N) and hydrazoic acid (HN3) with using programs on p.1;
3. selection of energetic compounds molecule reactivity indices (RI) in the isolated molecule approximation to assess the "molecular contribution" into sensitivity; calculations of RI for aromatic nitrocompounds;
4. molecular cluster model development for the quantitative assessment of the "crystalline" contribution into sensitivity of nitrocompounds; calculations for aromatic nitrocompounds;
5. theoretical model development and its numerical implementation for the assessment of the impulse impact on explosive molecule with regard to the crystalline environment;
6. statement of recommendations on a further development of the dynamic and static approaches to the description of the explosive molecules behavior under external actions.

The suggested researches should be considered as the fundamental ones which will be used in the production of the molecular level theory of the energetic material initiation under external actions. Successful realization of the investigation under this Project will be an important step in the direction of developing safe explosives for commercial application.


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