Nowadays molecular modeling is available to explain molecular phenomena. This approach helps to compute crystal surface property effects that can be used both for morphology studies and optimal design of "bonding agents" to prevent filler-binder detachment. The principles of crystal growth and of interaction energy computing have been applied to Hexanitrohexaazaisowurtzitane (HNIW). Crystallization experiments validate our calculations. Three families of additives of crystal growth are distinguished: the retarding (and inhibitor) agents, the promoters and finally the "tailor-mades". Retarding and inhibitor agents are the most interesting one to find bonding agents. HNIW is used to present our methodology, but engineering using molecular modeling could be generalized to other fillers.