Compatibility of polyvinyl alcohol and poly(methyl vinyl ether- co-maleic acid) blends estimated by molecular dynamics

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,...

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Vydáno v:	Polymer (Guilford) Ročník 46; číslo 16; s. 6192 - 6200
Hlavní autoři:	Moolman, F.S., Meunier, M., Labuschagne, P.W., Truter, P.-A.
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Oxford Elsevier Ltd 25.07.2005 Elsevier
Témata:	Applied sciences Exact sciences and technology Hydrogen bonding Interpolymer complexation Molecular dynamics Organic polymers Physicochemistry of polymers Properties and characterization Structure, morphology and analysis Molecular dynamics Hydrogen bonding Interpolymer complexation Polymer blends Property composition relationship Computer simulation Molecular dynamics method Energy density Experimental study Polyelectrolyte Polyvinylalcohol Vinyl ether copolymer Alternating copolymer Interpolymer Maleic acid copolymer Thermodynamic properties Cohesive energy Interaction parameter
ISSN:	0032-3861, 1873-2291
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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 ( χ) values were estimated. The χ-values were negative for all blends, indicating favorable interaction between the two polymers. The minimum χ-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.
AbstractList	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 ( χ) values were estimated. The χ-values were negative for all blends, indicating favorable interaction between the two polymers. The minimum χ-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. 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 (gamma) values were estimated. The gamma--values were negative for all blends, indicating favorable interaction between the two polymers. The minimum gamma--values were found around 06--07 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.
Author	Labuschagne, P.W. Truter, P.-A. Moolman, F.S. Meunier, M.
Author_xml	– sequence: 1 givenname: F.S. surname: Moolman fullname: Moolman, F.S. email: smoolman@csir.co.za organization: Center for Polymer Technology, CSIR, P.O. Box 395, Pretoria 0001, South Africa – sequence: 2 givenname: M. surname: Meunier fullname: Meunier, M. organization: Accelrys Ltd, 334 Cambridge Science Park, Cambridge CB4 0WN, UK – sequence: 3 givenname: P.W. surname: Labuschagne fullname: Labuschagne, P.W. organization: Center for Polymer Technology, CSIR, P.O. Box 395, Pretoria 0001, South Africa – sequence: 4 givenname: P.-A. surname: Truter fullname: Truter, P.-A. organization: Center for Polymer Technology, CSIR, P.O. Box 395, Pretoria 0001, South Africa
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Cites_doi	10.1021/ja02265a002 10.1021/ma00149a018 10.1002/1521-3919(20000701)9:6<293::AID-MATS293>3.0.CO;2-1 10.1063/1.445549 10.1007/3-540-10554-9_11 10.1016/S0032-3861(97)10297-X 10.1016/S0032-3861(99)00159-7 10.1007/BFb0017549 10.1021/ma001669t
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Keywords	Molecular dynamics Hydrogen bonding Interpolymer complexation Polymer blends Property composition relationship Computer simulation Molecular dynamics method Energy density Experimental study Polyelectrolyte Polyvinylalcohol Vinyl ether copolymer Alternating copolymer Interpolymer Maleic acid copolymer Thermodynamic properties Cohesive energy Interaction parameter
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SubjectTerms	Applied sciences Exact sciences and technology Hydrogen bonding Interpolymer complexation Molecular dynamics Organic polymers Physicochemistry of polymers Properties and characterization Structure, morphology and analysis
Title	Compatibility of polyvinyl alcohol and poly(methyl vinyl ether- co-maleic acid) blends estimated by molecular dynamics
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