Effects of chain structure on damping property and local dynamics of phenyl silicone rubber: Insights from experiment and molecular simulation

Zhu, Lin; Zhao, Shigui; Zhang, Chen; Cheng, Xiao; Hao, Jinghao; Shao, Xiaorong; Zhou, Chuanjian

doi:10.1016/j.polymertesting.2020.106885

Cited by 21 publications

(10 citation statements)

References 40 publications

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“…All MD simulations were conducted using the Materials Studio software. The COMPASS (condensed-phase optimized molecule potentials for atomistic simulation studies) force field was employed for describing molecule interactions and intermolecular potential 51 . Atom-based summation method and Ewald summation method were applied for van der Waals interaction and electrostatic interaction during all the simulation processes, respectively.…”

Section: Simulation Methodsmentioning

confidence: 99%

Understanding radiation-thermal aging of polydimethylsiloxane rubber through molecular dynamics simulation

2022

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The effect of radiation-thermal aging on the structure and properties of polydimethylsiloxane (PDMS) rubber at the micro-scale was investigated through molecular dynamics simulation. The aged PDMS models were constructed by incorporating the aging-induced chemical changes (hydroxyl groups, cross-linking, and scission of main chain). The simulation results show that the introduction of hydroxyl groups and cross-linking in molecular chains lower the chain mobility and the diffusion of the chains and oxygen molecules owing to the strong intermolecular interactions and long-chain structure, respectively. The introduction of short chains caused by the scission of main chains can enhance the mobility, diffusion, and flexibility of the chains and the diffusion range of oxygen molecules, resulting in the decrease in the free volume and Tg. In addition, the hardening effect of cross-linking and the softening effect of scission of main chain collectively contribute to the degradation of mechanical properties of the PDMS rubber.

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Section: Simulation Methodsmentioning

confidence: 99%

Understanding radiation-thermal aging of polydimethylsiloxane rubber through molecular dynamics simulation

2022

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“…The results show that the MSDs of rubber chains increased with increasing simulation time, which is attributed to the motion of molecule chains. Besides, under the free state, the higher the temperature was, the faster the MSD increased, which indicates that high temperatures could significantly promote the mobility of chains [40][41][42]. Furthermore, the value of MSD under the compression state was obviously lower than that of the chains under the free state, even at higher temperature, implying that mobility of molecule chains was greatly restricted under the compression state.…”

Section: Mean Square Displacement (Msd) and Self-diffusion Coefficientsmentioning

confidence: 97%

Molecule Dynamics Simulation of the Effect of Oxidative Aging on Properties of Nitrile Rubber

Yang

Lou

2022

Polymers

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The effects of oxidative aging on the static and dynamic properties of nitrile rubber at the molecular scale were investigated by molecular dynamics simulation. The aged nitrile rubber models were constructed by introducing hydroxyl groups and carbonyl groups into rubber molecular chains to mimic oxidative aging. The static and dynamic properties of the unaged and aged nitrile rubber under different conditions were evaluated by mean square displacement, self-diffusion coefficients, hydrogen bond, fractional free volume, radial distribution function, cohesive energy density and solubility parameter. The results show that the elevated temperature intensified significantly the mobility of rubber molecular chains and fractional free volume, while the compressive strain displayed the opposite effect resulting in packing and rearrangement of rubber chains. The introduction of hydroxyl groups and carbonyl groups enhanced the polarity, intermolecular interactions, the volume and rigidity of molecular chains, implying weaker mobility of molecular chains as compared to unaged models. The compressive strain and oxidative aging both decreased the fractional free volume, which inhibited gaseous and liquid diffusion into the rubber materials, and slowed down the oxidative aging rate. This study provides insights to better understand the effect of molecular changes due to oxidative aging on the structural and dynamic properties of rubber materials at the molecular level.

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“…Rosin can be conjugated with acrylic acid and fumaric acid on the active group of hydrogenated phenanthrene ring, respectively, and the products of acrylic pimaric acid and fumaric acid can be formed by D–A reaction. 4,97 It is one of the important derivatives of rosin. Two or three carboxyl active groups are located at both ends of the hydrogenated phenanthrene ring structure of rosin.…”

Section: Rosin-based Silicone Crosslinkermentioning

confidence: 99%

“…As a result, it is widely used in construction, medical, health, and other industries. 1–4 However, the flexibility of the silicone rubber molecular chain, weak interaction between molecules, poor mechanical properties, poor solvent resistance, and other defects, limit its application in research such as antibacterial silicone rubber. 5–7 Therefore, it is necessary to modify silicone rubber, such as improving the mechanical properties of silicone rubber; petroleum-based raw materials, such as vinyl compounds, phenyl compounds, and long-chain alkanes can be used to modify polysiloxane, and a new cross-linking agent, polyhedral oligomeric sesquisiloxane (POSS), can be prepared in order to improve the mechanical properties and high temperature resistance of silicone rubber and expand its scope of application.…”

Section: Introductionmentioning

confidence: 99%

From rosin to novel bio-based silicone rubber: a review

Li,

He,

Yan

et al. 2023

Biomater. Sci.

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Effects of chain structure on damping property and local dynamics of phenyl silicone rubber: Insights from experiment and molecular simulation

Cited by 21 publications

References 40 publications

Understanding radiation-thermal aging of polydimethylsiloxane rubber through molecular dynamics simulation

Understanding radiation-thermal aging of polydimethylsiloxane rubber through molecular dynamics simulation

Molecule Dynamics Simulation of the Effect of Oxidative Aging on Properties of Nitrile Rubber

From rosin to novel bio-based silicone rubber: a review

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