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제120회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Prediction of glass transition temperature of co-polymers based on quantitative structure-property relationship

등록일
2017년 8월 24일 14시 59분 46초
접수번호
1554
발표코드
POLY.P-29 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 20일 (금요일) 13:00~14:30
발표형식
포스터
발표분야
Polymer Chemistry
저자 및
공동저자
Yeon Ha Lee, Byeong Hun Lee, Yong Seok Kim1, Sung Kwang Lee*
Department of Chemistry, Hannam University, Korea
1Center for Chemical Materias, Korea Research Institute of Chemical Technology, Korea
The glass transition temperature(Tg) is temperature at which the amorphous phase of the polymer is switched between the rubbery state and glass state. Tg is one of the most important properties of polymers. Tg depends on the measurement conditions and is difficult to determine experimentally because the transition occurs over a relatively wide temperature range. Polymers change its state based on glass transition temperature. Therefore, the prediction of glass transition temperature for polymers can be used to design new polymer with appropriate properties. In this study, quantitative structure–property relationships (QSPRs) study were conducted to estimate the glass transition temperature of copolymer. The molecular descriptor used in predictive model were calculated from the chemical structure using the PreADMET program. Multilinear regression (MLR) and support vector machine (SVM) were used as the learning method and their models were verified by internal and external validation method. And the prediction range of chemicals is set in kNN-based applicability domain(AD) of the model.

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