CIESC Journal ›› 2012, Vol. 63 ›› Issue (6): 1951-1956.DOI: 10.3969/j.issn.0438-1157.2012.06.043

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  Molecular simulations of microstructures and phase morphologies of polypropylene/polyamide11 blends

FU Yizheng1,2,LIAO Liqiong1,2,LIANG Xiaoyan1,2,YANG Luxia3,HU Shuangqi4,LIU Yaqing1,2   

  1.  
    1School ofMaterials Science and Engineering,North University of China,Taiyuan 030051,Shanxi,China;2Research Center for EngineeringTechnology of Polymeric Composites of Shanxi Province,North University of China,Taiyuan 030051,Shanxi,China;3Business College,Shanxi University,Taiyuan 030051,Shanxi,China;4School ofChemical Engineering and Environment,North University of China,Taiyuan 030051,Shanxi,China
  • Received:2011-08-12 Revised:2012-03-08 Online:2012-06-05 Published:2012-06-05

PP/PA11共混物微、介观形态的分子模拟

付一政1,2,廖黎琼1,2,梁晓艳1,2,杨潞霞3,胡双启4,刘亚青1,2   

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    1中北大学材料科学与工程学院,山西 太原 030051;2中北大学山西省高分子复合材料工程技术研究中心,山西 太原 030051;3山西大学信息商务学院,山西 太原 030051;4中北大学化工与环境学院,山西 太原 030051
  • 通讯作者: 付一政

Abstract: The miscibility and mesophase formation of the binary Polypropylene (PP) /Polyamide-11 (PA11)blends (with weight ratio at 10/90, 30/70, 50/50, 70/30 and 90/10) are investigated by atomistic molecular (MD) and mesoscopic dynamic (MesoDyn) simulations. The Flory-Huggins parameters (χ) determined from the cohesive energy densities and the radial distribution functions (g(r)) of the inter-molecular carbon atomic pairs of PP-PP, PA11-PA11 and PP-PA11 chains in the blends suggest that PP/PA11 90/10 blends are more miscible. As a further proof, the MesoDyn program was used to simulate the phase separation dynamics of the blends at the mesoscopic level. Interaction parameters obtained from atomistic simulations along with other structure-dependent (monomer number and length, the characteristic ratio) parameters were subsequently supplied in the mesoscopic simulations.

Key words: molecular dynamics, blends, mesoscopic dynamic, miscibility

摘要: 采用分子动力学(MD)和介观动力学(MesoDyn)模拟方法研究了不同质量含量(10/90、30/70、50/50、70/30和90/10)PP/PA11共混物的相容性和介观形态结构。通过对MD模拟得到的Flory-Huggins相互作用参数(χ)和PP-PP、PA11-PA11及PP-PA11分子间C-C原子对径向分布函数的研究表明:当PP与PA含量为90/10时两者具有一定的相容性,而其它比例的相容性则较差。为了进一步研究共混物的介观形态结构,采用MesoDyn模拟方法在介观尺度对共混体系的介观形貌进行了研究,将通过MD模拟计算的分子间相互作用参数和其他结构参数(重复单元个数、聚合度和极限特征比等)转化为MesoDyn模拟的输入参数,实现了微、介观多尺度模拟的连接。

关键词: 分子动力学, 共混物, 介观动力学, 相容性