Molecular Dynamics Simulation and Theoretical Model of Elasticity in Slide-Ring Gels,ACS Macro Letters

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Molecular Dynamics Simulation and Theoretical Model of Elasticity in Slide-Ring Gels
ACS Macro Letters ( IF 5.1 ) Pub Date : 2020-08-19 , DOI: 10.1021/acsmacrolett.0c00194
Yusuke Yasuda ₁ , Takeyoshi Masumoto ₂ , Koichi Mayumi _{1,

2,

3} , Masatoshi Toda ₄ , Hideaki Yokoyama _{1,

2} , Hiroshi Morita ₄ , Kohzo Ito _{1,

2}

Affiliation

In this study, molecular dynamics (MD) simulations were carried out on the uniaxial deformation of slide-ring (SR) networks with slidable cross-links to understand the relationship between the sliding of the cross-linking points and the Young’s moduli of SR gels, which are lower than those of covalently cross-linked gels with the same cross-linking densities. The slidability of the cross-links in SR gels was characterized by the rate of change of the segment number between the cross-links, N_slide, estimated by the MD simulation. We have successfully constructed a molecular model for the elasticity of SR gels and proposed a simple equation for the Young’s moduli of SR gels as a function of N_slide. The theoretical model was compared with the MD simulation results and experimental data.

中文翻译：

滑环凝胶的分子动力学模拟和弹性理论模型

在这项研究中，对具有滑动交联的滑环（SR）网络的单轴变形进行了分子动力学（MD）模拟，以了解交联点的滑动与 SR 凝胶的杨氏模量之间的关系。 , 低于具有相同交联密度的共价交联凝胶。SR 凝胶中交联键的可滑动性通过 MD 模拟估计的交联键之间的链段数的变化率N _{slide来表征。}我们成功构建了 SR 凝胶弹性的分子模型，并提出了 SR 凝胶的杨氏模量作为N_{滑动函数的简单方程}. 将理论模型与MD模拟结果和实验数据进行了比较。

更新日期：2020-09-15

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