Molecular Dynamics Simulation of Tacticity Effects on the Compatibility of Glycidyl Azide Polymer with Different Plasticizers
摘要
Molecular dynamics simulation effectively predicts plasticizer-polymer compatibility. Interaction and binding energy reflect intermolecular interactions and directly indicate compatibility. In this study, the effects of tacticity of glycidyl azide polymer (isotactic, syndiotactic, and atactic) with different plasticizers including azide (azido ester and azido ether), nitrate ester (1,2,4-butanetriol trinitrate (BTTN) and trimethylolethane trinitrate (TMETN)), and inert (dibutyl phthalate (DBP) and triacetin (TA)) on compatibility were investigated. NPT-Molecular dynamics simulations showed that each plasticizer shows higher compatibility with a specific form of glycidyl azide polymer, and that isotactic and atactic are two good forms of glycidyl azide polymer for compatibility with plasticizers, and syndiotactic form is not suitable. Among the studied plasticizers, BTTN, DBP, TA, and azido ester were most compatible with isotactic glycidyl azide polymer, and TMETN and azido ether were most compatible with atactic glycidyl azide polymer. The highest binding energy was observed in azido ether with atactic glycidyl azide polymer, and the lowest binding energy was observed in TA with syndiotactic glycidyl azide polymer, 39.580 and − 86.804 kcal.mol− 1, respectively. The radial distribution function (RDF), mean squared displacement (MSD), and solubility parameter suggested miscibility, and mechanical property calculations showed improved properties with each plasticizer in the polymer.