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대한화학회 제124회 학술발표회 및 총회 Investigation of QSPR methods for predicting melting temperature of polymers

2019년 8월 21일 09시 55분 09초
POLY.P-18 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 18일 (금요일) 11:00~12:30
Polymer Chemistry
저자 및
Hyeon Ki Kim, Shin Dong Ryeol1, Sung Kwang Lee1,*
Department of chemistry, Hannam university, Korea
1Department of Chemistry, Hannam University, Korea
It is necessary to manufacture the polymer material in the desired shape to suit the intended use. The processing temperature of polymer and the state of polymer at specific temperature is one of the most important factors in the development of new polymer material, which is closely related to melting point. However, as the melting point of the polymer can be obtained only through the synthesis of the material and the experiment of the material, it takes a long time to develop a polymer material suitable for the specific purpose. In this study, various QSPR models were developed for the correlation between the structure and melting point of homopolymers and copolymers. Data set of structurally diverse polymers were used to build quantitative structural property relationship (QSPR) models, which were applied in a variety of methods including multiple linear regression, support vector machine, and random forest. The developed QSPR models are suitable solutions to save time and cost by predicting melting point before synthesis and experiment of new polymer materials.