Molecular Dynamics Simulation and Theoretical Model of Elasticity in Slide-Ring Gels.
Molecular Dynamics Simulation and Theoretical Model of Elasticity in Slide-Ring Gels.
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滑环凝胶的分子动力学模拟和弹性理论模型。
DOI：
10.1021/acsmacrolett.0c00194
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发表时间：
2020-08
影响因子：
5.8
通讯作者：
Y. Yasuda;Takeyoshi Masumoto;K. Mayumi;M. Toda;Hideaki Yokoyama;H. Morita;K. Ito
中科院分区：
文献类型：
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作者：
Y. Yasuda;Takeyoshi Masumoto;K. Mayumi;M. Toda;Hideaki Yokoyama;H. Morita;K. Ito
在这项研究中，分子动力学（MD）模拟进行单轴变形的滑环（SR）网络与可滑动的交联，以了解之间的关系的滑动的交联点和SR凝胶的杨氏模量，这是低于那些共价交联的凝胶具有相同的交联密度。SR凝胶中的交联的可滑动性的特征在于由MD模拟估计的交联之间的段数的变化率，Nslide。我们成功地构建了SR凝胶弹性的分子模型，并提出了一个简单的方程作为Nslide的函数的SR凝胶的杨氏模量。将理论模型与分子动力学模拟结果和实验数据进行了比较。
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, Nslide, 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 Nslide. The theoretical model was compared with the MD simulation results and experimental data.