Predictive modeling of dielectric properties in crosslinked polyphenylene oxide systems: Molecular dynamics simulations and experimental validation

Wu, Xiaowei1,2; Fang, Zeming1,2; Zhu, Xiaotao1,2; Luo, Cheng3; Li, Dan3; Liu, Qianfa3; Xue, Ke4; Wang, Ke1,2

2024-07-01

10.1002/pen.26884

POLYMER ENGINEERING AND SCIENCE   影响因子和分区

0032-3888

1548-2634

["In high-frequency applications such as 5G-6G communication, internet of things, automotive radar, and automated driver-assistance systems, substrate materials excel as insulating layers owing to their superior dielectric properties. However, traditional methods for material development are often laborious and costly. To overcome these limitations, we employed molecular dynamics (MD) simulations to predict the dielectric properties of these materials at frequencies exceeding 107 Hz. Specifically, we selected thermosetting polyphenylene oxide (m-PPO) as the resin matrix and combined it with three crosslinking agents, respectively: triallyl cyanurate, triallyl isocyanurate, and trimethylallyl isocyanurate. Our overarching goal is to provide comprehensive insights into the development and enhancement of materials critical for high-frequency electronic devices. We anticipate that this methodology will be widely adopted for the development of advanced substrate materials across various applications, with the objective of effectively screening crosslinkers.Highlights Developed a simulation method to efficiently explore material scenarios for high-frequency applications. Studied the dielectric properties of m-PPO combined with three crosslinking agents at high frequencies. Successfully predicted dielectric properties using MD simulations.","Molecular dynamics simulations predict optimized dielectric properties of m-PPO resin matrix combined with three crosslinking agents, crucial for stable signal transmission at high frequencies. image"]

crosslinking structures dielectric loss high frequency molecular dynamics substrate materials

SCI ; EI

英语

第一 ; 通讯

National Natural Science Foundation of China[62374080] ; Department of Science and Technology of Shandong Province[ZR2021LFG011] ; Shenzhen Science and Innovation Committee[ZDSYS20220527171404011] ; Department of Science and Technology of Guangdong Province[2023B0101020004]

Engineering ; Polymer Science

Engineering, Chemical ; Polymer Science

WOS:001275483100001

WILEY

CHEMISTRY

Web of Science

1.Southern Univ Sci & Technol, Shenzhen Key Lab Intelligent Mfg Continuous Carbon, Shenzhen 518055, Peoples R China
2.Southern Univ Sci & Technol, Sch Syst Design & Intelligent Mfg, Shenzhen, Peoples R China
3.Shengyi Technol Co Ltd, Natl Engn Res Ctr Elect Circuits Base Mat, Dongguan, Peoples R China
4.Hong Kong Univ Sci & Technol, Coll Future Technol, Guangzhou, Peoples R China

Wu, Xiaowei,Fang, Zeming,Zhu, Xiaotao,et al. Predictive modeling of dielectric properties in crosslinked polyphenylene oxide systems: Molecular dynamics simulations and experimental validation[J]. POLYMER ENGINEERING AND SCIENCE,2024.

Wu, Xiaowei.,Fang, Zeming.,Zhu, Xiaotao.,Luo, Cheng.,Li, Dan.,...&Wang, Ke.(2024).Predictive modeling of dielectric properties in crosslinked polyphenylene oxide systems: Molecular dynamics simulations and experimental validation.POLYMER ENGINEERING AND SCIENCE.

Wu, Xiaowei,et al."Predictive modeling of dielectric properties in crosslinked polyphenylene oxide systems: Molecular dynamics simulations and experimental validation".POLYMER ENGINEERING AND SCIENCE (2024).