Despite advances in machine learning for accurately predicting
material properties, forecasting the performance of thermosetting
polymers remains a challenge due to the sparsity of historical experimental
data and their complicated crosslinked structures. We proposed a machine-learning-assisted
materials genome approach (MGA) for rapidly designing novel epoxy
thermosets with excellent mechanical properties (high tensile moduli,
high tensile strength, and high toughness) through high-throughput
screening in a vast chemical space. Machine-learning models were established
by combining attention- and gate-augmented graph convolutional networks,
multilayer perceptrons, classical gel theory, and transfer learning
from small molecules to polymers. Proof-of-concept experiments were
carried out, and the structures designed by the MGA were verified.
Gene substructures affecting the modulus, strength, and toughness
were also extracted, revealing the mechanisms of polymers with high
mechanical properties. The developed strategy can be employed to design
other thermosetting polymers efficiently.
Traditional material design principles for discovering thermosetting polymers, such as polycyanurates with a combination of low hygroscopicity, low thermal expansivity, and high modulus, are inefficient due to the intrinsic conflict...
In this study, ZnAl-layered double hydroxide (ZnAl-LDH) was functionalized with 2-Phenylbenzimidazole-5-sulfonic acid (PBSA) to prepare ZnAl-PBSA-LDH using a simple one-step method. The electrochemical impedance spectroscopy (EIS) result of the solution phase demonstrated excellent corrosion inhibition performance of ZnAl-PBSA-LDH. Subsequently, 0.6 wt.% ZnAl-PBSA-LDH with shielding effects and active inhibition was incorporated into the water-based epoxy (WEP) for preparing the high-performance anti-corrosion coating (6-ZPL/WEP). The EIS test illustrated that the 6-ZPL/WEP coating maintained a high low-frequency impedance modulus (|Z0.01 Hz|) after 30 days of immersion, which is nearly two orders of magnitude higher compared to that of the blank coating. These results demonstrated that ZnAl-PBSA-LDH could efficiently improve the corrosion resistance of the WEP coating. Therefore, this study introduces new insights into the use of layered double hydroxides (LDHs) in the domain of anti-corrosion.
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