DSpace
 

Researchspace >
General science, engineering & technology >
General science, engineering & technology >
General science, engineering & technology >

Please use this identifier to cite or link to this item: http://hdl.handle.net/10204/1536

Title: Compatibility of polyvinyl alcohol and poly(methyl vinyl ether-co-maleic acid) blends estimated by molecular dynamics
Authors: Moolman, FS
Meunier, M
Labuschagne, PW
Truter, PA
Keywords: Interpolymer complexation
Molecular dynamics
Soft drinks packaging
PET
Polyethylene terephthalate
Polymer sciences
Issue Date: 25-Jul-2005
Publisher: Elsevier Science Ltd
Citation: Moolman, FA, et al. 2005. Compatibility of polyvinyl alcohol and poly(methyl vinyl ether-co-maleic acid) blends estimated by molecular dynamics. Polymer, vol. 46(16), pp 6192-6200
Abstract: The CSIR has developed a novel oxygen barrier technology for plastics packaging based on interpolymer complex formation between PVOH (polyvinyl alcohol) and PMVE-MA (poly(methyl vinyl ether-co-maleic acid)). As interpolymer complexation interactions are strongly dependent on stoichiometric ratios, the estimation of the optimum blend ratio is an important component of blend design. This study used molecular dynamics modelling to predict the ratio of optimum interaction for PVOH: PMVE-MA blends. Amorphous cells were constructed containing blends of short-chain repeat units of PVOH and PMVE-MA. The oligomers were equilibrated using both NVT and NPT dynamics and the cohesive energy densities (CED's) of the models were computed. From the CED's, energies of mixing and Flory-Huggins Chi Parameter (chi) values were estimated. The chi-values were negative for all blends, indicating favourable interaction between the two polymers. The minimum chi-values were found around 0.6-0.7 mass fraction of PMVE-MA, which agrees well with experimental viscosity results (this work), which indicated optimum interaction around 0.7 mass fraction PMVE-MA. These results confirm that molecular dynamics can be used as a tool for investigating interpolymer complexation phenomena.
URI: http://hdl.handle.net/10204/1536
http://hdl.handle.net/10204/1536
ISSN: 0032-3861
Appears in Collections:Polymers and bioceramics
General science, engineering & technology

Files in This Item:

File Description SizeFormat
moolman_2005.pdf343.07 kBAdobe PDFView/Open
View Statistics

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

 

Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback