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snowrain0913

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注册: 2011-03-16
专业: 生物化学

[求助] 这篇分子模拟的文章讲的是什么内容？

Molecular simulations of the solubility of gases in polyethylene below its melting
temperature
摘要是：
We have employed Monte Carlo simulations in the osmotic ensemble to study the solubility of three different gases (N2, CH4, CO2) in polyethylene. The simulations are performed at temperatures below the polymer melting point. Although under such conditions, polyethylene is in a semicrystalline state, we have used simulation boxes containing only a purely amorphous material. We show that under such
circumstances, computed solubilities are 4e5 times larger than experimental data. We therefore introduce an original use of the osmotic ensemble to implicitly account for the effects of the complex morphology of semicrystalline materials on gas solubility. We have made the assumption that i) the network formed by polymer chains trapped between different crystallites and ii) the changes in local
density from crystalline regions to purely amorphous regions, may be both represented by an ad-hoc constraint exerted on the amorphous phase. A single constraint value emerges, independent of the gas nature, characteristic of the crystalline degree of the polymer. It is concluded that the role of this constraint is mostly to reproduce the effective density of the permeable phase of the real material, indirectly giving insights into the morphology of a semicrystalline polymer.
看了好几天了还是不明白哪位高人指点一下谢谢

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