Department of Chemistry and Chemical Engineering, Zaozhuang University, Shandong 277160, China.
J Mol Model. 2011 Dec;17(12):3027-38. doi: 10.1007/s00894-011-0995-6. Epub 2011 Mar 1.
The compatibility of six kinds of designed poly(ethylene oxide)-block-poly(methyl methacrylate) (PEO-b-PMMA) copolymers was studied at 270, 298 and 400 K via mesoscopic modeling. The values of the order parameters depended on both the structures of the block copolymers and the simulation temperature, while the values of the order parameters of the long chains were higher than those of the short ones; temperature had a more obvious effect on long chains than on the short ones. Plain copolymers doped with poly(ethylene oxide) (PEO) or poly(methyl methacrylate) (PMMA) homopolymer showed different order parameter values. When a triblock copolymer had the same component at both ends and was doped with one of its component polymers as a homopolymer (such as A5B6A5 doped with B6 or A5 homopolymer), the value of its order parameter depended on the simulation temperature. The highest order parameter values were observed for A5B6A5 doped with B6 at 400 K and for A5B6A5 doped with A5 at 270 K. A study of copolymers doped with nanoparticles showed that the mesoscopic phase was influenced by not only the properties of the nanoparticles, such as the size and density, but also the compositions of the copolymers. Increasing the size of the nanoparticles used as a dopant had the most significant effect on the phase morphologies of the copolymers.
通过介观模拟研究了六种设计的聚(环氧乙烷)-嵌段-聚(甲基丙烯酸甲酯)(PEO-b-PMMA)共聚物在 270、298 和 400 K 下的相容性。有序参数值取决于嵌段共聚物的结构和模拟温度,而长链的有序参数值高于短链;温度对长链的影响比对短链的影响更明显。纯共聚物掺杂聚(环氧乙烷)(PEO)或聚(甲基丙烯酸甲酯)(PMMA)均聚物表现出不同的有序参数值。当三嵌段共聚物两端具有相同的成分并掺杂其一种成分聚合物作为均聚物(如 A5B6A5 掺杂 B6 或 A5 均聚物)时,其有序参数值取决于模拟温度。在 400 K 下,A5B6A5 掺杂 B6 的有序参数值最高,在 270 K 下,A5B6A5 掺杂 A5 的有序参数值最高。对掺杂纳米粒子的共聚物的研究表明,介观相不仅受到纳米粒子的性质(如尺寸和密度)的影响,还受到共聚物组成的影响。增加用作掺杂剂的纳米粒子的尺寸对共聚物的相形态有最显著的影响。