Dielectric Properties of Benzocyclobutene-Based Resin: A Molecular Dynamics Study

被引:2
作者
Chen, Liang [1 ]
Yi, Yong [1 ]
Lan, Hanming [1 ]
Wu, Ji [2 ]
Yang, Junxiao [1 ]
Wu, Song [1 ]
Yang, Wu [1 ]
Lu, Ziyu [1 ]
Peng, Qiuxia [2 ]
机构
[1] Southwest Univ Sci & Technol, Sch Mat & Chem, Mianyang 621010, Sichuan, Peoples R China
[2] Sichuan Univ Sci & Engn, Zigong 643002, Peoples R China
关键词
THERMOSETTING RESINS; FORCE-FIELD; SIMULATIONS; TEMPERATURE; EPOXY; CONSTANT; WEIGHT;
D O I
10.1021/acs.jpcb.3c06782
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Benzocyclobutene (BCB)-based resins have garnered considerable attention because of their remarkable dielectric properties and thermal stability. However, in molecular dynamics (MD) simulations, progress in BCB-based resin research has yet to keep pace with experimental advancements, resulting in a shortage of theoretical underpinnings at the molecular level. This study focuses on a novel homopolymer, poly(2-(4-benzocyclobutenyl)-divinylbenzene(DVB-S-BCB)), and devises an interactive methodology suitable for BCB-based resins. We implemented a Python script for the joint relaxation method to construct a three-dimensional model of the cured polymer using MadeA and LAMMPS. We conducted MD simulations to investigate how the cross-linking degree and resin molecular weight influence the dielectric properties of the cured polymer. Furthermore, we analyzed the thermodynamic properties through simulation. The results illustrate that augmenting the cross-linking degree and resin molecular weight results in a higher cross-linking density and reduced free volume, thereby increasing the dielectric constant of the resin. The cross-link density does not increase indefinitely with molecular weight, and after a certain threshold is reached, it cannot have a significant effect on the dielectric constant. The degree of cross-linking exerts a more pronounced impact on the dielectric constant than the molecular weight of the resin. In addition, the simulation results denote the excellent thermodynamic properties of the cured polymer. This study also examines the dielectric and thermodynamic properties of the resin samples that were experimentally prepared. The obtained data successfully confirm the reliability of the simulation results. This study offers novel insights for future simulation research on benzocyclobutene-based resins. Additionally, it provides theoretical support for exploring experimental work on low-dielectric materials in the electronic field.
引用
收藏
页码:340 / 349
页数:10
相关论文
共 54 条
[41]   In-Situ Cross-Linking of Waterborne Epoxy Resin Inside Wood for Enhancing Its Dimensional Stability, Thermal Stability, and Decay Resistance [J].
Wang, Dongyue ;
Ling, Qiuhui ;
Nie, Yujing ;
Zhang, Yan ;
Zhang, Wenhao ;
Wang, Hui ;
Sun, Fangli .
ACS APPLIED POLYMER MATERIALS, 2021, 3 (12) :6265-6273
[42]   Oligosilylarylnitrile: The Thermoresistant Thermosetting Resin with High Comprehensive Properties [J].
Wang, Mingcun ;
Ning, Yi .
ACS APPLIED MATERIALS & INTERFACES, 2018, 10 (14) :11933-11940
[43]   Biobased Reversible Cross-Linking Enables Self-Healing and Reprocessing of Epoxy Resins [J].
Wang, Nan ;
Feng, Xingwei ;
Pei, Jingke ;
Cui, Qinke ;
Li, Yuanjie ;
Liu, Hongyi ;
Zhang, Xinxing .
ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2022, 10 (11) :3604-3613
[44]   High Thermal Stability and Low Dielectric Constant of BCB Modified Silicone Resins [J].
Wei, Hubo ;
Li, Xian ;
Ye, Xu ;
Guo, Chao ;
Peng, Juan ;
Liu, Jiaying ;
Hu, Xinyu ;
Yang, Junxiao ;
Chen, Jinxiang .
POLYMERS, 2023, 15 (13)
[45]   ALANYL DIPEPTIDE POTENTIAL-DERIVED NET ATOMIC CHARGES AND BOND DIPOLES, AND THEIR VARIATION WITH MOLECULAR-CONFORMATION [J].
WILLIAMS, DE .
BIOPOLYMERS, 1990, 29 (10-11) :1367-1386
[47]   MECHANICAL PROPERTIES OF SUBSTANCES OF HIGH MOLECULAR WEIGHT .19. THE TEMPERATURE DEPENDENCE OF RELAXATION MECHANISMS IN AMORPHOUS POLYMERS AND OTHER GLASS-FORMING LIQUIDS [J].
WILLIAMS, ML ;
LANDEL, RF ;
FERRY, JD .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1955, 77 (14) :3701-3707
[48]  
Wong P. K., 1987, Patent No. [US4,708,990A, 4708990]
[49]   Synthesis, thermal and mechanical properties of benzocyclobutene-functionalized siloxane thermosets with different geometric structures [J].
Yang, Jun ;
Cheng, Yuanrong ;
Xiao, Fei .
EUROPEAN POLYMER JOURNAL, 2012, 48 (04) :751-760
[50]   Computing thermomechanical properties of crosslinked epoxy by molecular dynamic simulations [J].
Yang, Shaorui ;
Qu, Jianmin .
POLYMER, 2012, 53 (21) :4806-4817