| 초록 |
Aramid fiber has high tensile strength and elasticity and is a material with excellent thermostability and chemical resistance. However, there are problems such as harsh conditions using strong acids and high prices. To solve this problem, we need to study new monomers. This poster presents our computational screening study to develop monomers for extreme performance copolymerized aramid fiber. From ChEMBL and PubChem databases, we first collected about 16,000 monomers through and filtered using several criteria for suitable monomers. Then, molecular dynamic simulations were performed for polymer systems copolymerized with Poly(p-phenylene terephthalamide) (PPTA) and our selected monomers. To make a fiber with better properties than Technora, we made a condition when it was made into a fiber. We compared it with the interaction energy between molecules and the number of hydrogen bonds. From our screening, we successfully identified 655 monomers such as Bis(4-aminophenoxy) Sulfone and DAPBI that have superior interaction energy than conventional Technora. |
