TY - JOUR
T1 - A multiscale model for the synthesis of thermosetting resins
T2 - From the addition reaction to cross-linked network formation
AU - Li, Jing
AU - Jumpei, Sakamoto
AU - Waizumi, Hiroki
AU - Oya, Yutaka
AU - Huang, Yue
AU - Kishimoto, Naoki
AU - Okabe, Tomonaga
N1 - Funding Information:
We thank Dr. Yamashita for his fruitful discussions. We also acknowledge the support of the Cross-ministerial Strategic Innovation Promotion Program, Tohoku University Center for Gender Equality Promotion ( TUMUG ) and the vitally important encouragement and support of the University of Washington - Tohoku University : Academic Open Space (UW-TU:AOS). N. K and T. O. express gratitude for a research grant from the Institute for Quantum Chemical Exploration ( IQCE ).
Funding Information:
We thank Dr. Yamashita for his fruitful discussions. We also acknowledge the support of the Cross-ministerial Strategic Innovation Promotion Program, Tohoku University Center for Gender Equality Promotion (TUMUG) and the vitally important encouragement and support of the University of Washington-Tohoku University: Academic Open Space (UW-TU:AOS). N. K and T. O. express gratitude for a research grant from the Institute for Quantum Chemical Exploration (IQCE).
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/4
Y1 - 2019/4
N2 - A multi-scale model that can simulate the influence of the synthetic conditions (e.g., molar ratio) on the structure and physical properties of thermosetting resins (e.g., phenol resin) through the introduction of a comprehensive reaction model that includes the addition reaction was developed and reported herein. The effectiveness of the model was validated by verifying the influence of the primary synthetic index, i.e., the molar ratio, on the physical and thermal properties (i.e., density and glass transition temperature) of Resol resins. This model can aid in developing more efficient and suitable synthetic conditions to obtain products exhibiting the desired material properties.
AB - A multi-scale model that can simulate the influence of the synthetic conditions (e.g., molar ratio) on the structure and physical properties of thermosetting resins (e.g., phenol resin) through the introduction of a comprehensive reaction model that includes the addition reaction was developed and reported herein. The effectiveness of the model was validated by verifying the influence of the primary synthetic index, i.e., the molar ratio, on the physical and thermal properties (i.e., density and glass transition temperature) of Resol resins. This model can aid in developing more efficient and suitable synthetic conditions to obtain products exhibiting the desired material properties.
KW - Cross-linked network
KW - Molecular dynamics
KW - Multiscale model
KW - Polymerization
KW - Thermosetting resin
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U2 - 10.1016/j.cplett.2019.02.012
DO - 10.1016/j.cplett.2019.02.012
M3 - Article
AN - SCOPUS:85061788724
VL - 720
SP - 64
EP - 69
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -