| PP/PA11共混物微、介观形态的分子模拟 |
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| 引用本文： | 付一政,廖黎琼,梁晓艳,杨潞霞,胡双启,刘亚青.PP/PA11共混物微、介观形态的分子模拟[J].化工学报,2012,63(6):1951-1956. |
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| 作者姓名： | 付一政 廖黎琼 梁晓艳 杨潞霞 胡双启 刘亚青 |
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| 作者单位： | 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 |
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| 基金项目： | 国防"973"资助项目，山西省青年科技研究基金，山西省研究生优秀创新项目 |
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| 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。
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| 关 键 词： | 分子动力学 共混物 介观动力学 相容性 |
| 收稿时间： | 2011-08-12 |
| 修稿时间： | 2012-03-08 |
Molecular simulations of microstructures and phase morphologies of polypropylene/polyamide-11 blends |
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| FU Yizheng
,
LIAO Liqiong
,
LIANG Xiaoyan
,
YANG Luxia
,
HU Shuangqi
,
LIU Yaqing.Molecular simulations of microstructures and phase morphologies of polypropylene/polyamide-11 blends[J].Journal of Chemical Industry and Engineering(China),2012,63(6):1951-1956. |
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| Authors: | FU Yizheng LIAO Liqiong LIANG Xiaoyan YANG Luxia HU Shuangqi LIU Yaqing |
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| Affiliation: | 1,2(1School of Materials Science and Engineering,North University of China,Taiyuan 030051,Shanxi,China; 2Research Center for Engineering Technology of Polymeric Composites of Shanxi Province,North University of China,Taiyuan 030051,Shanxi,China;3Business College,Shanxi University,Taiyuan 030051,Shanxi,China; 4School of Chemical Engineering and Environment,North University of China,Taiyuan 030051,Shanxi,China) |
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| Abstract: | The miscibility and mesophase formation of binary polypropylene(PP)/polyamide-11(PA11)blends(with mass ratio of 10/90,30/70,50/50,70/30 and 90/10)were investigated with atomistic molecular(MD)and mesoscopic dynamics(MesoDyn)simulations.The Flory-Huggins parameters determined from the cohesive energy densities and the radial distribution functions of the inter-molecular carbon atomic pairs of PP-PP,PA11-PA11 and PP-PA11 chains in the blends suggested that PP/PA11 90/10 blends were 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,characteristic ratio)parameters were subsequently changed into input parameters for the mesoscopic simulations.The mesoscopic morphology simulated by MesoDyn further supported the MD simulations results. |
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| Keywords: | molecular dynamics blends mesoscopic dynamic miscibility |
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