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周期性变形聚合物玻璃中的动力学非均匀性。

Dynamical heterogeneity in periodically deformed polymer glasses.

作者信息

Priezjev Nikolai V

机构信息

Department of Mechanical and Materials Engineering, Wright State University, Dayton, Ohio 45435, USA.

出版信息

Phys Rev E Stat Nonlin Soft Matter Phys. 2014 Jan;89(1):012601. doi: 10.1103/PhysRevE.89.012601. Epub 2014 Jan 9.

Abstract

The dynamics of structural relaxation in a model polymer glass subject to spatially homogeneous, time-periodic shear deformation is investigated using molecular dynamics simulations. We study a coarse-grained bead-spring model of short polymer chains below the glass transition temperature. It is found that at small strain amplitudes, the segmental dynamics is nearly reversible over about 10^{4} cycles, while at strain amplitudes above a few percent, polymer chains become fully relaxed after a hundred cycles. At the critical strain amplitude, the transition from slow to fast relaxation dynamics is associated with the largest number of dynamically correlated monomers as indicated by the peak value of the dynamical susceptibility. The analysis of individual monomer trajectories showed that mobile monomers tend to assist their neighbors to become mobile and aggregate into relatively compact transient clusters.

摘要

使用分子动力学模拟研究了在空间均匀、时间周期性剪切变形作用下的模型聚合物玻璃中的结构松弛动力学。我们研究了低于玻璃化转变温度的短聚合物链的粗粒化珠簧模型。结果发现,在小应变幅度下,链段动力学在约10^4个循环内几乎是可逆的,而在应变幅度高于百分之几时,聚合物链在一百个循环后会完全松弛。在临界应变幅度下,从缓慢到快速松弛动力学的转变与动态磁化率峰值所表明的最大数量的动态相关单体有关。对单个单体轨迹的分析表明,可移动单体倾向于帮助其邻居变得可移动,并聚集形成相对紧凑的瞬态簇。

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