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  • 02월 20일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제113회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Computational Studies on Thermal Degradation of PET, PTT and PBT

등록일
2014년 2월 17일 16시 32분 59초
접수번호
1252
발표코드
PHYS.P-424 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
김범진, 김형민*, 박찬량1,*
국민대학교 생명나노화학과, Korea
1국민대학교 화학과, Korea
Studies on the thermochemistry and kinetics of the thermolysis of PET (poly(ethylene terephthalte)), PTT (poly(trimethylene terephthalte)) and PBT (poly(butylene terephthalte)) have been conducted using density functional theory (DFT). Despite of structural similarities, it has been reported that those three polymers show quite different behaviors in thermal degradation at least as far as the final products are concerned; i.e., thermal degradation of PET produces the anhydride-containing oligomers while PTT and PBT the alkenyl-ester terminated ones. Calculations on the ground state of reactants and products have been carried out using B3LYP/6-31G(d,p) method, and the transition structures were calculated by the STQN method with the QST2 and QST3 options. The rate constants for the main steps involved in the thermal decomposition of PET, PTT and PBT have also been calculated using the transition state theory (TST). From the constructed potential energy diagrams and kinetic simulations, plausible reaction pathways for the thermal degradation of poly(alkylene terephthalate) have been suggested to explain the experimentally determined reaction products.

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