Application of molecular dynamics computer simulations to evaluate polymer-solvent interactions

Armando Gania Goicochea; Manuel Briseno

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Application of molecular dynamics computer simulations to evaluate polymer-solvent interactions

机译：分子动力学计算机模拟在评估聚合物与溶剂相互作用中的应用

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In this article, systematic calculation of the radius of gyration (R_g) of a block copolymer immersed in various solvents is presented. Using atomistically detailed, molecular dynamics computer simulations, we carry out the calculation of R_g at different polymerization degrees, for each solvent. Our results show that, given a solvent and a polymerization degree, R_g can display different values. This aspect is found to be a consequence of the spatial conformation of the constitutive blocks that make up the polymer molecule. Finally, we find that there exists a correlation between R_g and the solubility parameter and that the trend in R_g predicted by our calculations agrees with previous experimental results.

机译：在本文中，系统地计算了浸入各种溶剂中的嵌段共聚物的回转半径（R_g）。使用原子详细的分子动力学计算机模拟，我们对每种溶剂在不同的聚合度下进行了R_g的计算。我们的结果表明，在给定溶剂和聚合度的情况下，R_g可以显示不同的值。发现该方面是构成聚合物分子的结构性嵌段的空间构象的结果。最后，我们发现R_g和溶解度参数之间存在相关性，并且我们的计算预测的R_g趋势与以前的实验结果一致。

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来源
《Journal of coatings technology and research》 |2012年第3期|p.279-286|共8页
作者
Armando Gania Goicochea; Manuel Briseno;
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作者单位

Centro de Investigation en Polimeros (Grupo COMEX), Marcos Achar Lobaton No. 2, Tepexpan, 55885 Acolman, Estado de Mexico, Mexico,Departamento de Ciencias Naturales, DCNI, Universidad Autonoma Metropolitan, Unidad Cuajimalpa, Av. Pedro Antonio de los Santos 84, 11850 Mexico, D.F., Mexico;

Centro de Investigation en Polimeros (Grupo COMEX), Marcos Achar Lobaton No. 2, Tepexpan, 55885 Acolman, Estado de Mexico, Mexico;

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正文语种 eng
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关键词
polymer solubility; solubility parameter; molecular simulation; radius of gyration;

机译：聚合物溶解度;溶解度参数分子模拟回转半径;

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Application of molecular dynamics computer simulations to evaluate polymer-solvent interactions

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