Computational Design of High Energetic Materials: Case of Chelate Complexes

Project acronym:   CD-HEM

Project type:   PROMIS

Grant agreement No.:   6066886

Project is funded by:   Science Fund of the Republic of Serbia (Belgrade, Serbia)

Instituions where the research is conducted:

• University of Belgrade - Faculty of Chemistry (Belgrade, Serbia) – Beneficiary
• Innovation center of the Faculty of Chemisty in Belgrade (Belgrade, Serbia) – Beneficiary

Project realization started on July 15, 2020.

Project staff

Short description of the project

Design of new energetic materials with improved detonation performance and low sensitivity has been a goal of many recent theoretical and experimental studies. Balance between low sensitivity and high performance of explosive materials is very hard to achieve since highly explosive molecules are usually very sensitive. To obtain this goal, it is necessary to identify all physical, molecular and crystalline factors that affect properties of energetic materials. Today it is known that three main factors strongly determine detonation properties of energetic materials: areas of positive electrostatic potential in the center of molecules, amount of free space per molecule in crystal lattice and high values for heat of detonation per unit volume. It is also known that sensitivity of explosive materials usually decreases when molecules of explosives undergo co-crystallization process. It is important to note that these are only general trends and that quantitative correlation between all mentioned factors and properties of energetic materials are yet to be revealed. Main goal of the project is to design new class of high energetic materials of chelate complexes and to study the relationship between the molecular structure of chelate transition metal complexes and their detonation properties. Based on obtained results, rules for the design of new class of energetic materials with chelate structure will be established.