The introduction of ‘defects’ to the thermoset crosslinking network is one of the most applicable strategies for improving the modulus and toughness simultaneously. However, the reinforcement effect disappears when the ‘defects’ proportion exceeds the threshold. The speculated mechanism was that the aggregation and entanglement of the ‘defects’ chains changed the matrix topology, making the stacking structure more compact. However, the ‘defects’ are hardly directly observed in the experiment. As the result, the relationship between the ‘defects’ proportion and the package state of the matrix, and the effect on the material''s mechanical performance was not explored. Herein, the network of bisphenol-A diglycidyl (DGEBA) with diethyltoluenediamine (DETDA) as the hardener was constructed using MD simulation, and n-butylamine was decorated on the matrix by replacing a proportion of DETDA acting as the ‘defects’. The results indicated that the aliphatic chains aggregated and entangled at a low concentration, occupying the voids in the rigid aromatic crosslinking structure, thus lowering the free volume. The strong non-bonding interactions drew the matrix segments close together, thus reinforcing the resin. However, the microphases formed by the aliphatic chains no longer filled the voids but created a new free volume and loosened the network when the content increased, which reduced the mechanical performance of the material. The experimental results were consistent with the findings in the simulations. The moduli of the resin increased with the increase in the n-butylamine content first and then declined. The maximum moduli of the thermosets was 3.4 GPa in S30, which was about 25% higher compared with the control; the corresponding elongation at break was 8.9%, which was about 46% improved compared with the control.The introduction of ‘defects’ to the thermoset crosslinking network is one of the most applicable strategies for improving the modulus and toughness simultaneously.相似文献
Efficient catalysts for the electroreduction of N2 to NH3 are of paramount importance for sustainable ammonia production. Recently, it was reported that NbSe2 nanosheets exhibit an excellent catalytic activity for nitrogen reduction under ambient conditions. However, existing theoretical calculations suggested an overpotential over 3.0 V, which is too high to interpret the experimental observations. To reveal the underlying mechanism of the high catalytic activity, in this work, we assessed NbSe2 edges with different chirality and Se vacancies by using first principles calculations. Our results show that N2 can be efficiently reduced to NH3 on a pristine zigzag edge via the enzymatic pathway with an overpotential of 0.45 V. Electronic structure analysis demonstrates that the N2 molecule is activated by the back-donation mechanism. The efficient tuning of the local chemical environments by edge chirality provides a promising approach for catalyst design.The zigzag edge of the NbSe2 monolayer exhibits an overpotential as low as 0.45 V along the enzymatic pathway.相似文献
Accurate methods for identifying pelvic lymph node metastasis(LNM)of prostate cancer(PCa)prior to surgery are still lacking.We aimed to investigate the predicti... 相似文献