Hierarchical multiscale analysis of polyimide films by molecular dynamics simulation: Investigation of thermo-mechanical properties

Lei, Huanyu; Qi, Shengli; Wu, Dezhen

doi:10.1016/j.polymer.2019.121645

Cited by 60 publications

(50 citation statements)

References 70 publications

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“…Meanwhile, the hydrogen bond number could be obtained by the “H‐bond stats” scripting, which is an effective tool to measure the hydrogen bonding interactions. [ 26 ]…”

Section: Methodsmentioning

confidence: 99%

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Free H‐Bonding Interaction Sites in Rigid‐Chain Polymers and Their Filling Approach: A Molecular Dynamics Simulation Study

Yang

Tang

et al. 2021

Advcd Theory and Sims

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Hydrogen bond (H‐bond) plays an important role in structure evolution and properties of various polymers. Due to directivity and saturation of H‐bond, its formation is influenced by macromolecular chain conformation but the relationship is still not well understood up to now. In this paper, amorphous models of polyamide 66 (PA66), polyamide 6T (PA6T), and poly(p‐phenylene‐terephthamide) (PPTA) are built to study influence of chain rigidity on H‐bonding formation by utilizing Molecular Dynamics simulation. Compared with PA66 and PA6T, it is found that chain rigidity of PPTA is more remarkable and corresponding conformation adjustment is hindered more significantly, which leads to considerable weak H‐bonds and free H‐bonding sites. After introducing benzimidazole moiety into PPTA, more H‐bonds form due to more potential H‐bonding sites in benzimidazole units. However, the newly added H‐bonding donor and acceptor are in the co‐ring, and there is a high rotational energy barrier for benzimidazole ring, both of which hinder the formation of strong H‐bonds. Therefore, a strategy is proposed to fill free H‐bonding sites in rigid‐chain polymers through adding oligomers with high movement ability. Thus, the H‐bonds in rigid‐chain polymers are effectively enhanced due to bridging effect of oligomers and tensile modulus of the aramid is improved significantly.

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“…Meanwhile, the hydrogen bond number could be obtained by the “H‐bond stats” scripting, which is an effective tool to measure the hydrogen bonding interactions. [ 26 ]…”

Section: Methodsmentioning

confidence: 99%

“…The calculation method was employed as constant strain under COMPASS forcefield. [ 26 ] The last 100 frames were selected in the trajectory file optimized under NVT ensemble at 298 K to calculate the mechanical properties.…”

Section: Methodsmentioning

confidence: 99%

Free H‐Bonding Interaction Sites in Rigid‐Chain Polymers and Their Filling Approach: A Molecular Dynamics Simulation Study

Yang

Tang

et al. 2021

Advcd Theory and Sims

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“…20 –23 To make the model closer to reality and shorten the simulation time, Lei et al constructed the model with different numbers of repeating units to simulate the solubility parameter and found that the solubility parameter initially decreased with the number of repeating units, but almost unchanged after 20 repeating units. 24 The Quantitative Structure-Pharmacokinetics Relationship (QSPR) analysis was used to analyze the PI of different systems. The Kuhn segment was estimated to be 11–64 Å, and the contour length of each chain was approximately 4–34 Kuhn segment.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…To advance the model way closer to reality, an array of MD calculations were carried out using the Forcite module. 24 ompress the cell by a 10-ps MD in the NPT ensemble (fixed number of particles, pressure, and temperature) at high pressure (0.5 GPa) approximately to the experimental density. Anneal the cell by subsequent MD runs in the NVT ensemble (fixed number of particles, volume, and temperature) at 598 K and 298 K, each about 20 ps. Relax the cell by a 350-ps NPT-MD at 0.0001 GPa to check the course of the density fluctuations. The compression cycle was repeated with a longer NPT-MD if the density–time curve was not stable. Equilibrate the cell by a 350-ps NVT-MD run to further improve the equilibration. …”

Section: Simulation Detailsmentioning

confidence: 99%

Effect of introduction of fluoromonomer copolymerization on properties of polyimide hollow fibers

Zhang

Han

et al. 2020

High Performance Polymers

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The novel copolymerization polyimide (PI) hollow fibers (HFs) of 4,4′-(hexafluoroisopropylidene) diphthalic anhydride (6FDA) containing –CF3 groups were prepared and investigated through both simulation and experiment. To demonstrate the alteration attributable to the introduction of fluoromonomers, the condensed states of pyromellitic dianhydride (PMDA)/4,4′-oxybisbenzenamine (ODA), PMDA/6FDA/ODA, and 6FDA/ODA PI were constructed by Material Studio, and we simulated the mobility of molecular chain, free volume fraction, and O2/N2 dissolution–diffusion process. The molecular dynamics simulation results demonstrated that the properties of the copolymerized PI system with 6FDA were significantly improved, while the selectivity remained almost unchanged. Then, the films of copolymerized PI and HFs were prepared by the two-step method, and O2/N2 permeability of the PI copolymer films was characterized, indicating that although the gas permeation performance was greatly improved, the selectivity was not so satisfactory. However, the selection factor increased heavily after polydimethylsiloxane coating.

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“…This technology has been utilized to investigate the various properties of PI [ 18 , 19 , 20 , 21 , 22 ]. For example, Lei et al [ 23 ] used this method to analyze the multilevel structure of some polyimide film systems. Li et al [ 24 ] calculated the gas permeability and selectivity in the study of PI hollow fiber membranes.…”

Section: Introductionmentioning

confidence: 99%

Revealing the High-Modulus Mechanism of Polyimide Films Prepared with 3,4′-ODA

Zhu

Han

et al. 2021

Polymers

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To prepare PIs (polyimides) with desirable thermal and mechanical properties is highly demanded due to their widespread applications in flexible optoelectronic devices and printed circuit boards. Here, the PI films of BPDA/4,4′-ODA, BPDA/3,4′-ODA, PMDA/4,4′-ODA, PMDA/3,4′-ODA systems were prepared, and it was found that the PIs with 3,4′-ODA always exhibit a high modulus compared with the PIs with 4,4′-ODA. To disclose the mechanism of high-modulus PI films with 3,4′-ODA, amorphous PI models and uniaxial drawing PI models were established and calculated based on MD simulation. The PI structural deformations at different length scales, i.e., molecular chain cluster scale and repeat unit scale, under the same stress were detailed and analyzed, including the variation of chain conformation, bond length, bond angle, internal rotation energy, and torsion angle. The results indicate that PIs with 3,4-ODA have higher internal rotation energy and smaller deformation with the same stress, consistent with the high modulus.

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Hierarchical multiscale analysis of polyimide films by molecular dynamics simulation: Investigation of thermo-mechanical properties

Cited by 60 publications

References 70 publications

Free H‐Bonding Interaction Sites in Rigid‐Chain Polymers and Their Filling Approach: A Molecular Dynamics Simulation Study

Free H‐Bonding Interaction Sites in Rigid‐Chain Polymers and Their Filling Approach: A Molecular Dynamics Simulation Study

Effect of introduction of fluoromonomer copolymerization on properties of polyimide hollow fibers

Revealing the High-Modulus Mechanism of Polyimide Films Prepared with 3,4′-ODA

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