论文标题
交联的计算研究和对模型PDMS网络弹性特性的纠缠贡献
Computational study of the cross-link and the entanglement contributions to the elastic properties of model PDMS networks
论文作者
论文摘要
我们构建了随机交联的模型PDMS网络，并使用了分子动力学方法来获得应力 - 应变曲线。 Mooney-Rivlin（MR）分析用于估计剪切模量。我们应用原始路径分析（PPA）及其变化，Phantom原始路径分析（3PA），分别估计纠缠和交联模量。 MR Moduli估计值与纠缠和交叉链接模量的总和非常吻合，我们观察到，使用PPA和3PA模量降低时，应力 - 应变数据崩溃至通用形式。我们研究了MR参数$ \ MATHRM {C} _1 $，$ \ MATHRM {C} _2 $从交叉链接到纠缠主导的网络的变化。对于后者，我们观察到$ 40 \％$，$ 60 \％$ $ 2 \，\ Mathrm {C} _1 $，$ 2 \，\ Mathrm {C} _2 $分别对剪切模量。最后，我们将多个模型安装到数据中。尽管所有拟合都很好，但与我们的PPA和3PA基准相比，纠缠和交联模量的估计差异很大。
We built randomly cross-linked model PDMS networks and used Molecular Dynamics Methods to obtain stress-strain curves. Mooney-Rivlin (MR) analysis was used to estimate the shear moduli. We applied Primitive Path analysis (PPA) and its variation, Phantom Primitive Path analysis (3PA), to estimate the entanglement and the cross-link moduli, respectively. The MR moduli estimates are in good agreement with the sum of the entanglement and the cross-link moduli, and we observe that the stress-strain data collapse to a universal form when reduced with the PPA and 3PA moduli. We studied how the MR parameters $\mathrm{C}_1$, $\mathrm{C}_2$ vary from cross-link to entanglement dominated networks. For the latter, we observed a $40\%$, $60\%$ contribution of $2\,\mathrm{C}_1$, $2\,\mathrm{C}_2$ to the shear modulus, respectively. Finally, we fitted several models to the data. While all fits are good, the estimates for the entanglement and the cross-link moduli vary significantly when compared to our PPA and 3PA benchmarks.
