Molecular investigation of adsorption behaviors of hydroxyl-terminated polybutadiene (HTPB) binders onto copper surface: The effects of aluminum nanoparticles

Molecular-Level Insights into the Improvement Mechanism of the Bonding Agent MAPO on the Mechanical Properties of the AP/HTPB-TDI Cross-Linked System

“…It should be emphasized that since the size of the simulated AP nanoparticles is far smaller than the minimum AP particle size (∼1 μm) reported in existing experiments, an HTPB chain with a polymerization degree of 5 is selected to highlight the end effect. This simplification has been widely adopted to study the influence of terminal hydroxyl groups of the HTPB on intermolecular interactions. ,, …”

“…In this study, the COMPASS II force field is used in all MD simulations, which has been widely verified and can provide accurate predictions for the fundamental properties of the systems and materials in this paper, such as conformation, density, vibration, cohesive energy, and thermodynamic characteristics. − In MD simulation, AP is treated as a rigid body due to its relatively low vibration, and the integration time step is set to 0.5 fs unless otherwise mentioned. For different models, MD simulations of 0.5–1 ns are conducted, and the thermodynamic data and snapshots of configurations are captured every 1 ps for analysis.…”

“…This simplification has been widely adopted to study the influence of terminal hydroxyl groups of the HTPB on intermolecular interactions. 16,18,29 The initial blend model with a low density is compressed to achieve a constant density through 200 ps NVT simulation, followed by a 500 ps NPT dynamic equilibrium. Each MD simulation was repeated 3 times, and the results were analyzed by statistical average to avoid any possible randomness.…”