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arXiv 0910.5318cond-mat.softcond-mat.mtrl-scicond-mat.other
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三体相互作用模型的凝胶结构弛豫

Structural Relaxation of a Gel Modeled by Three Body Interactions

Shibu Saw, Niels L. Ellegaard, Walter Kob, Srikanth Sastry

摘要:

我们报道了一个模型凝胶的分子动力学模拟研究,其相互作用势是通过修改硅的三体Stillinger-Weber模型势获得的。改性降低了平均配位数,抑制了液-气相共存曲线。因此,可以形成的低密度,低温平衡凝胶表现出有趣的动力学行为,包括密度相关性的压缩指数松弛。我们表明,负责这种松弛的运动具有弹道特性,并产生于凝胶中链段的运动,而不需要凝胶网络的重组。

英文摘要:

We report a molecular dynamics simulation study of a model gel whose interaction potential is obtained by modifying the three body Stillinger-Weber model potential for silicon. The modification reduces the average coordination number, and suppresses the liquid-gas phase coexistence curve. The low density, low temperature equilibrium gel that can thus form exhibits interesting dynamical behavior, including compressed exponential relaxation of density correlations. We show that motion responsible for such relaxation has ballistic character, and arises from the motion of chain segments in the gel without the restructuring of the gel network.

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