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제124회 대한화학회 학술발표회, 총회 및 기기전시회 안내 In silico approach for the prediction of surface tension for polymers based on QSPR methods

등록일
2019년 8월 21일 09시 55분 59초
접수번호
0610
발표코드
POLY.P-19 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 18일 (금요일) 11:00~12:30
발표형식
포스터
발표분야
Polymer Chemistry
저자 및
공동저자
Inhyeok Song, Shin Dong Ryeol, Sung Kwang Lee*
Department of Chemistry, Hannam University, Korea
As the polymeric material has a multi-phase structure containing one or more interfaces, its surface tension is one of the essential properties in the fields of plastics, elastic bodies, films, fibers and coatings. The purpose of this study is to investigate the tendency of interface to surface tension through chemical structure. We have developed a QSPR (Quantative Structure-Property Relationship) model that predicts surface tension using chemical structures of various homo- and copolymers with surface tension values collected at 25 °C. The algorithms used in this study are multiple linear regression, support vector machine, random forest method. Each model was verified to be a robust and predictive model using bootstrap validation and Y-randomization methods. The developed model helps to reduce the cost and time needed to develop new materials by predicting the surface tension of polymers.

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