Journal
JOURNAL OF MEMBRANE SCIENCE
Volume 342, Issue 1-2, Pages 105-112Publisher
ELSEVIER
DOI: 10.1016/j.memsci.2009.06.030
Keywords
Poly(methyl methacrylate); Polyhedral oligomeric silsesquioxanes; Molecular simulation; Gas diffusion
Categories
Funding
- National Nature Science Foundation of China [50573063]
- Program for New Century Excellent Talents in University [2005038401]
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Poly(methyl methacrylate) (PMMA) composites containing polyhedral oligomeric silsesquioxanes substituted with isobutyl (iBuPOSS) are studied by molecular dynamics simulation. Properties of the composites, mixing thermodynamics and diffusion behaviors of O-2 and N-2 were investigated. Introduction of abundant iBuPOSS remarkably enhances the mobility of PMMA chain, whose self-diffusion coefficient in the composites with 51.14wt% iBuPOSS is five times greater than that in pristine PMMA. Below 15 wt% loading iBuPOSS molecules homogeneously disperse in the PMMA matrix, whereas above 20wt% loading iBuPOSS molecules aggregate into crystallites, and iBuPOSS molecules have restricted motion in the composites. Cohesive energy density and solubility parameter increase with increasing the iBuPOSS loading. Through-pores that are the channels for gas diffusion are observed in the composites with higher iBuPOSS loading. The incorporation of iBuPOSS leads to an increase in the diffusivities of O-2 and N-2 in the composites at low iBuPOSS loading (<= 15 wt%), and the composites with 15 wt% iBuPOSS have the highest diffusion coefficient of O-2 and N-2. (c) 2009 Elsevier B.V. All rights reserved.
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