将原子玻璃成形器模型重铸为二十面体系统
Recasting a model atomistic glassformer as a system of icosahedra
摘要：
我们考虑一个二元Lennard-Jones玻璃形成者，其超Arbellius动力学与二十面体结构的形成相关。冷却后，这些二十面体组织成中簇。我们重铸这个玻璃形成作为一个有效的系统，我们描述的人口动力学模型的二十面体。这个模型，我们参数化的数据从温度制度访问分子动力学模拟。然后，我们使用该模型来确定人口的二十面体在任意温度下的中团簇。使用模拟数据，将动力学模型，我们预测的松弛行为在无法达到传统方法的温度。我们的模型预测的超阿克里欧斯动力学的弛豫时间仍然有限的非零温度。
英文摘要：
We consider a binary Lennard-Jones glassformer whose super-Arrhenius dynamics are correlated with the formation of icosahedral structures. Upon cooling these icosahedra organize into mesoclusters. We recast this glassformer as an effective system of icosahedra which we describe with a population dynamics model. This model we parameterize with data from the temperature regime accessible to molecular dynamics simulations. We then use the model to determine the population of icosahedra in mesoclusters at arbitrary temperature. Using simulation data to incorporate dynamics into the model we predict relaxation behavior at temperatures inaccessible to conventional approaches. Our model predicts super-Arrhenius dynamics whose relaxation time remains finite for non-zero temperature.
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