Molecular dynamics simulation of glass transition and thermal stability of novel silicone elastomer and its nanocomposites

Ternary Siloxane Copolymers Based Tough Elastomer under Ultralow Temperatures Condition

“…The relationship between conformational transitions and polymer properties has attracted continuous interest. A large number of studies have shown that the conformational conversion rate of torsion angles as a function of the temperature is an effective way to study the T g and local dynamics of polymer chain segments. − As shown in Figure c, the increase in peak height and narrowing of the torsion distribution with decreasing temperature reflected the typical behavior of chain fluids, and all values of the torsion angle exhibited significant probabilities, indicating that the molecular chain was extraordinarily flexible. The conformational transition rate of the torsion angle ( K T ) is determined by counting the number of dihedral angles at different angles.…”

Energy renormalization for temperature transferable coarse-graining of silicone polymer

“…This phenomenon was consistent with experimental findings and typically observed in silicone polymers. 58,59 Regarding the developed CG model, the implementation of the renormalized nonbonded interaction parameters resulted in a satisfactory preservation of the density of the AA model to a good approximation throughout the entire T regimes. Although the glass transition of PDMS occurs gradually, the T g could still be approximately estimated from the density curve by identifying the T at which the two most distinct slopes intersect.…”

ReaxFF molecular dynamics simulation of the thermal decomposition reaction of bio-based polyester materials

“…In the previous ReaxFF-MD research on thermal decomposition, it has been proved that using a higher reaction temperature in the simulation can speed up the reaction process, thus shortening the simulation time and improving the efficiency of the computer. [35][36][37][38][39] To exclude the uncertainty that the heating rate may bring to the analysis of the chemical mechanism, the heating rate is controlled at 50 K ps À1 , and the experiments were carried out at 1800 K, 2000 K, 2200 K, 2600 K, 2800 K, and 3000 K. Simulation of the thermal decomposition process at 150 ps is performed. The temperature of the simulated system was controlled using a Nose ´-Hoover thermostat algorithm with a damping constant of 0.1 and an integration time step set to 0.1 fs to ensure the quality of the simulation at high temperatures.…”