Molecular simulation of cellulose-based energetic binders

Performances of nitrocelluloses(NC) and nitric acid ester of cellulose glycidyl ether(NGEC) were calculated by molecular simulation in COMPASS forcefield using Synthia module of Materials Studio. The results that are in agreements with the theories and experiments indicate that molecular simulation by Synthia module is practicable in qualitative analysis of the system. Properties of azidodeoxycellulose (AC), azidodeoxycellulose glycidyl ether (ACGE), azidodeoxycellulose nitrate (ACN) and nitrocellulose azidonitrate glycidyl ether (NCAGE) were predicted by Synthia modules. The effects of different degree of substitution and different groups on properties of those binders were analysed. Predicting data show that ACN and NCAGE are high energetic binders with better mechanical and processing properties.