LrgpV1, Main, Exploration, bibRecord, 000633

Methodology To Predict PVC Plasticization Using Molecular Simulation by Pairs

Identifieur interne : 000633 ( Main/Exploration ); précédent : 000632; suivant : 000634

Methodology To Predict PVC Plasticization Using Molecular Simulation by Pairs

Auteurs : Oscar Suarez [Colombie] ; Paulo Narvaez [Colombie] ; Mauricio Camargo [France] ; Jean-Pierre Corriou [France]

Source :

Industrial and engineering chemistry research [ 0888-5885 ] ; 2013.

RBID : Hal:hal-01061480

English descriptors

mix :
- PVC, Phtalates, Plasticization, molecular simulation.

Abstract

This paper presents a methodology to predict PVC plasticization using molecular simulation of binary interaction between molecules in three kinds of pairs: plasticizer-plasticizer, PVC-PVC, and PVC-plasticizer. The plasticization prediction is based on three complementary criteria calculated from thermodynamic data, obtained from molecular simulation. The methodology was applied to a group of commercial products and to potential new plasticizers, specifically glycerol and isosorbide esters. The predictions were contrasted with the experimental performance evaluated with several tests usually employed in PVC industry. The methodology can be used to test molecular structures and to reduce the experimental work necessary for the evaluation of new PVC plasticizers.

Url:

https://hal.archives-ouvertes.fr/hal-01061480

DOI: 10.1021/ie4021182

Affiliations:

Links toward previous steps (curation, corpus...)

to stream Hal, to step Corpus: 000735
to stream Hal, to step Curation: 000735
to stream Hal, to step Checkpoint: 000636
to stream Main, to step Merge: 000680
to stream Main, to step Curation: 000633

Le document en format XML

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<front><div type="abstract" xml:lang="en">This paper presents a methodology to predict PVC plasticization using molecular simulation of binary interaction between molecules in three kinds of pairs: plasticizer-plasticizer, PVC-PVC, and PVC-plasticizer. The plasticization prediction is based on three complementary criteria calculated from thermodynamic data, obtained from molecular simulation. The methodology was applied to a group of commercial products and to potential new plasticizers, specifically glycerol and isosorbide esters. The predictions were contrasted with the experimental performance evaluated with several tests usually employed in PVC industry. The methodology can be used to test molecular structures and to reduce the experimental work necessary for the evaluation of new PVC plasticizers.</div>
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Methodology To Predict PVC Plasticization Using Molecular Simulation by Pairs

Methodology To Predict PVC Plasticization Using Molecular Simulation by Pairs

Source :

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri