Molecular dynamics simulations guided the preparation of nano-silica/polyimide/cellulose composite insulating paper

Wei, Wenchang; Zhang, Yiyi; Chen, Chien-Jen; Xu, Chuqi; Zha, Jun‐Wei; Nie, Shuangxi

doi:10.1016/j.matdes.2023.112176

Cited by 5 publications

(2 citation statements)

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“…The reason may be due to the different restrictions on the dipole moment rotation caused by the dense stacking of molecular chains and strong intermolecular interactions [30]. In addition, density functional theory (DFT) calculations [35,36] and molecular dynamics simulations (MD) [30,[37][38][39] were employed to further understand the relationship between the structure and dielectric properties of PI. A series of model PI molecules with or without a tert-butyl structure were selected.…”

Section: Study Of Dielectric Properties Of Tert-butyl Pi Filmsmentioning

confidence: 99%

“…Meanwhile, it can be found that the HOMO value of PI with a tert-butyl structure is much higher than that of PI without a tert-butyl structure, indicating that introducing a tert-butyl structure in PI is able to affect the electronic cloud distribution on the diamine and increase the energy of HOMO, thereby reducing the dielectric constant. In addition, density functional theory (DFT) calculations [35,36] and molecular dynamics simulations (MD) [30,[37][38][39] were employed to further understand the relationship between the structure and dielectric properties of PI. A series of model PI molecules with or without a tert-butyl structure were selected.…”

Section: Study Of Dielectric Properties Of Tert-butyl Pi Filmsmentioning

confidence: 99%

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Preparation and Properties of Low-Dielectric Polyimide Films Containing Tert-Butyl

Li,

Zheng,

Wang

et al. 2024

Polymers

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The design of high-performance polyimide (PI) films and understanding the relationship of the structure–dielectric property are of great significance in the field of the microelectronics industry, but are challenging. Herein, we describe the first work to construct a series of novel tert-butyl PI films (denoted as PI-1, PI-2, PI-3, and PI-4) based on a low-temperature polymerization strategy, which employed tetracarboxylic dianhydride (pyromellitic anhydride, 3,3′,4,4′-biphenyl tetracarboxylic anhydride, 4,4′-diphenyl ether dianhydride, and 3,3′,4,4′-benzophenone tetracarboxylic anhydride) and 4,4′-diamino-3,5-ditert butyl biphenyl ether as monomers. The results indicate that introducing tert-butyl branches in the main chain of PIs can enhance the free volume of the molecular chain and reduce the interaction between molecular chains of PI, resulting in a low dielectric constant. Particularly, the optimized PI-4 exhibits an excellent comprehensive performance with a high (5) wt% loss temperature (454 °C), tensile strength (117.40 MPa), and maximum hydrophobic angle (80.16°), and a low dielectric constant (2.90), which outperforms most of the results reported to date.

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