Effect of Polymer Architecture and Ionic Aggregation on the Scattering Peak in Model Ionomers

被引:91
作者
Hall, Lisa M. [1 ]
Stevens, Mark J. [1 ,2 ]
Frischknecht, Amalie L. [1 ,2 ]
机构
[1] Sandia Natl Labs, Computat Mat Sci & Engn Dept, Albuquerque, NM 87185 USA
[2] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA
关键词
X-RAY-SCATTERING; MOLECULAR-DYNAMICS SIMULATION; MORPHOLOGY; MICROSTRUCTURE; STEM;
D O I
10.1103/PhysRevLett.106.127801
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We perform molecular dynamics simulations of coarse-grained ionomer melts with two different architectures. Regularly spaced charged beads are placed either in the polymer backbone (ionenes) or pendant to it. The ionic aggregate structure is quantified as a function of the dielectric constant. The low wave vector ionomer scattering peak is present in all cases, but is significantly more intense for pendant ions, which form compact, discrete aggregates with liquidlike interaggregate order. This is in qualitative contrast to the ionenes, which form extended aggregates.
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页数:4
相关论文
共 16 条
[1]   Role of electrostatic forces in cluster formation in a dry ionomer [J].
Allahyarov, Elshad ;
Taylor, Philip L. .
JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (15)
[2]   Synthesis and morphology of well-defined poly(ethylene-co-acrylic acid) copolymers [J].
Baughman, Travis W. ;
Chan, Christopher D. ;
Winey, Karen I. ;
Wagener, Kenneth B. .
MACROMOLECULES, 2007, 40 (18) :6564-6571
[3]   Quantitative morphology study of Cu-neutralized poly(styrene-ran-methacrylic acid) ionomers:: STEM imaging, X-ray scattering, and real-space structural modeling [J].
Benetatos, Nicholas M. ;
Chan, Christopher D. ;
Winey, Karen I. .
MACROMOLECULES, 2007, 40 (04) :1081-1088
[4]  
Binder K., 1995, Monte Carlo and Molecular Dynamics Simulations in Polymer Science
[5]   A NEW MULTIPLET-CLUSTER MODEL FOR THE MORPHOLOGY OF RANDOM IONOMERS [J].
EISENBERG, A ;
HIRD, B ;
MOORE, RB .
MACROMOLECULES, 1990, 23 (18) :4098-4107
[6]  
Eisenberg A., 1998, Introduction to Ionomers, VFirst
[7]   Morphology of Nafion Membranes: Microscopic and Mesoscopic Modeling [J].
Galperin, Dmitry ;
Khalatur, Pavel G. ;
Khokhlov, Alexei R. .
DEVICE AND MATERIALS MODELING IN PEM FUEL CELLS, 2009, 113 :453-482
[8]   Computer simulations of lonomer self-assembly and dynamics [J].
Goswami, Monojoy ;
Kumar, Sanat K. ;
Bhattacharya, Aniket ;
Douglas, Jack F. .
MACROMOLECULES, 2007, 40 (12) :4113-4118
[9]   VMD: Visual molecular dynamics [J].
Humphrey, W ;
Dalke, A ;
Schulten, K .
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1996, 14 (01) :33-38
[10]   An improved force field for the prediction of the vapor-liquid equilibria for carboxylic acids [J].
Kamath, G ;
Cao, F ;
Potoff, JJ .
JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (37) :14130-14136