Hydrogen-bonded aggregates in precise acid copolymers.
Hydrogen-bonded aggregates in precise acid copolymers.
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精密酸共聚物中的氢键聚集体。
DOI：
10.1063/1.4863326
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
A. Frischknecht
中科院分区：
文献类型：
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作者：
C. Lueth;D. Bolintineanu;M. Stevens;A. Frischknecht
我们进行原子分子动力学模拟熔融的四个精确的酸共聚物，两个聚（乙烯-共-丙烯酸）（PEAA）共聚物，和两个聚（乙烯-共-磺酸）（PESA）共聚物。酸基沿聚合物主链被9或21个碳沿着隔开。氢键导致酸基团形成聚集体。这些聚集体引起低波矢峰的结构因子，与X-射线散射数据的PEAA材料。PESA共聚物的结构因子与PEAA共聚物的结构因子非常相似，表明聚集体之间的距离相似，这取决于间隔基长度，但不取决于酸基的性质。发现PEAA共聚物比PESA共聚物形成更多的二聚体和其他小聚集体，而PESA共聚物具有更多的游离酸基团和更多的大聚集体。
We perform atomistic molecular dynamics simulations of melts of four precise acid copolymers, two poly(ethylene-co-acrylic acid) (PEAA) copolymers, and two poly(ethylene-co-sulfonic acid) (PESA) copolymers. The acid groups are spaced by either 9 or 21 carbons along the polymer backbones. Hydrogen bonding causes the acid groups to form aggregates. These aggregates give rise to a low wavevector peak in the structure factors, in agreement with X-ray scattering data for the PEAA materials. The structure factors for the PESA copolymers are very similar to those for the PEAA copolymers, indicating a similar distance between aggregates which depends on the spacer length but not on the nature of the acid group. The PEAA copolymers are found to form more dimers and other small aggregates than do the PESA copolymers, while the PESA copolymers have both more free acid groups and more large aggregates.