A reactive molecular dynamics simulation study to the disintegration of PVDF and its composite under the impact of a single silicon-oxygen cluster

Yuan, Bin; Zeng, Fanlin; Peng, Chao; Wang, Youshan

doi:10.1016/j.commatsci.2018.07.033

Cited by 4 publications

(2 citation statements)

References 43 publications

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“…Ashraf et al [33] studied the resistance of different epoxy resins to AO using the RMD method, and found that the epoxy resin exhibited higher resistance and lower mass loss when its curing agent contained a stable aromatic ring structure. Yuan et al [122] analyzed the failure process of poly(vinylidene fluoride) (PVDF) and its composites containing a polyhedral oligomeric silsesquioxanes compound (3,3,3trifluoropropyl)8Si 8 O 12 (FP-POSS) under the influence of a single silicon-oxygen cluster. As the RMD simulation showed, the first step of PVDF chain breakage was related to the impact of the cluster.…”

Section: Aging Under High-energy Particle Impact/radiation Agingmentioning

confidence: 99%

Investigation of Polymer Aging Mechanisms Using Molecular Simulations: A Review

Zhang

Yang

2023

Polymers

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Aging has a serious impact on the properties of functional polymers. Therefore, it is necessary to study the aging mechanism to prolong the service and storage life of polymer-based devices and materials. Due to the limitations of traditional experimental methods, more and more studies have adopted molecular simulations to analyze the intrinsic mechanisms of aging. In this paper, recent advances in molecular simulations of the aging of polymers and their composites are reviewed. The characteristics and applications of commonly used simulation methods in the study of the aging mechanisms (traditional molecular dynamics simulation, quantum mechanics, and reactive molecular dynamics simulation) are outlined. The current simulation research progress of physical aging, aging under mechanical stress, thermal aging, hydrothermal aging, thermo-oxidative aging, electric aging, aging under high-energy particle impact, and radiation aging is introduced in detail. Finally, the current research status of the aging simulations of polymers and their composites is summarized, and the future development trend has been prospected.

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Section: Aging Under High-energy Particle Impact/radiation Agingmentioning

confidence: 99%

Investigation of Polymer Aging Mechanisms Using Molecular Simulations: A Review

Zhang

Yang

2023

Polymers

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“…Molecular modeling compared with experimental data elucidates the electronic and spectroscopic properties of PVDX where X is F, Cl and Br [15]. Molecular Dynamics MD simulations, is applied to investigate the properties of PVDF/POSS system to investigate the miscibility, morphology, crystallization, piezoelectricity, mechanical properties and erosion effects [16][17][18][19]. It is stated that, some properties of PVDF could be achieved throughout MD simulations including improvements in PVDF as well as understanding the erosion effect of PVDF clusters [20][21].…”

Section: Introductionmentioning

confidence: 99%

Molecular modeling analyses for polyvinylidene X (X=F, Cl, Br and I)

2019

Biointerface Res Appl Chem

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Polyvinylidene (PVDF) substituted with different halogens (F, Cl, Br and I) has been studied theoretically by performing some semiempirical calculations at PM3 to obtain some physical parameters and improve the electronic properties. As a result of substitution bond length increases from 1.1083 Ǻ to 1.9921 Ǻ; bond angels decreased from 105.5120° to95.3750°; total dipole moment is increased from 0.0013 to 9.8242 Debye and the energy gap is decreased from 14.2929 to 6.1591eV. In addition, ESP results are indicated that the electro-negativity of the studied model molecules is increased upon substitution. The change in these calculated physical parameters reflects the reactivity of PVD.

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