X-ray structure analysis of a wholly aromatic polyimide with a rigid-rod chain

Obata, Yayoi; Okuyama, Kenji; Kurihara, Sonoko; Kitano, Yukishige; Jinda, Takuma

doi:10.1021/ma00109a028

Cited by 52 publications

(42 citation statements)

References 2 publications

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“…The molecular structure of one repeating unit of PMDA-PDA was obtained from the X-ray structure analysis data reported by Obata et al [4]. We use periodic boundary conditions and a supercell approximation with lateral separation of 12 Å between molecular chain axes to avoid interactions between molecular chains.…”

Section: The Simulation Methodsmentioning

confidence: 99%

“…One representative rod-like polyimide is poly-(p-phenylene pyromellitimide) (PMDA-PDA) that is formed from dianhydride (PMDA) and diamine (PDA) groups. The atomic structure of PMDA-PDA has been investigated by X-ray diffraction [4][5][6]. These reports revealed that the polymer chain of PMDA-PDA has a fully rod-like structure, and the atomic structure is one of the most important factors that influence its physical properties.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio study of the tensile behavior of single polyimide molecular chain

Fujinami

Ogata

Shibutani

2004

Polymer

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Section: The Simulation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Ab initio study of the tensile behavior of single polyimide molecular chain

Fujinami

Ogata

Shibutani

2004

Polymer

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“…6 -9 Wide-angle X-ray diffractograms were recorded with an X-ray powder diffractometer CN4037AI (Rigaku Co., Ltd., Tokyo) with Cu-Ka radiation (l Å 0.154 nm). 14,15 The results of the X-ray studies are shown in Figure 3, and the d-spacing of these samples is shown in Table III. Figure 3 Wide-angle X-ray diffraction scans of the polyimide membranes used in this study.…”

Section: Introductionmentioning

confidence: 99%

Relationship between thermal properties and diffusion coefficients of gases for polyimide films

Tsuzumi

Toi

Ito

et al. 1997

J. Appl. Polym. Sci.

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ABSTRACT:The relationships between the chemical structure, packing density (1/V F ), and cohesive energy density (CED) and the thermal properties of polyimides were investigated. Particularly, the correlation of tan d measured by stress-strain/thermal mechanical analysis with 1/V F and CED was found for eight polyimides. We measured the relationship between the apparent diffusion coefficient ( D a ) and 1/V F and CED, respectively, as described in previous articles. From these experiments, we found that the thermal properties, especially tan d, were correlated with the apparent diffusion coefficient of gas. These results are well explained by use of micro-Brownian motion.

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“…The optimized atomic structure of PMDA-PDA in one repeating unit is shown in Figure.1. Initial molecular structure of PMDA-PDA was determined by using X-ray structure analysis data reported by Obata et al [16]. For the purpose of modeling the surface layer, two PMDA-PDA molecular chains are stacked in the x direction as shown in Figure.1.…”

Section: Modeling Of the Silica Cluster -Polyimide Interfacementioning

confidence: 99%

Molecular Orbital Study on Interfacial Strength between Oxide Cluster and Polyimide Substrate

Fujinami

Ogata

Shibutani

et al. 2004

The Proceedings of the Computational Mechanics Conference

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Adsorption processes between silica cluster and poly-(p-phenylene pyromellitimide) substrate are investigated by the atomistic calculations combining with the semi-empirical molecular orbital method and the algorisms that can find minimum energy paths of chemical bonding process. Especially, the activation and sorption energies in the reactions are estimated from the optimal reaction path. The Silica thin film-aromatic Polyimide substrate interface is modeled by a silica cluster and polyimide surface which is layered molecular chains with periodic boundary conditions. Conjugate gradient and Quick-Min methods are used to determine atomistic configurations of the system at local minimum and to evaluate physisorption energy. The dimer and the nudged elastic band (NEB) methods, which use only first derivatives of the potential energy, are used in order to search minimum energy paths on the potential energy landscape. The dimer method is started from local minimum on the potential energy landscape and used to search the transition and final states of the system. The NEB method is then carried out to calculate precise path by using final state obtained by the dimer method. From the simulations, we find that the chemical bonding occurs between a silica cluster and polyimide substrate surface, and the sorption energy defined by the sum of physisorption and chemisorption energy are evaluated. Moreover, we discuss the interfacial strength of silica-polyimide substrate using the optimal minimum energy paths.

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X-ray structure analysis of a wholly aromatic polyimide with a rigid-rod chain

Cited by 52 publications

References 2 publications

Ab initio study of the tensile behavior of single polyimide molecular chain

Ab initio study of the tensile behavior of single polyimide molecular chain

Relationship between thermal properties and diffusion coefficients of gases for polyimide films

Molecular Orbital Study on Interfacial Strength between Oxide Cluster and Polyimide Substrate

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