Photophysical properties, intermolecular interactions, and molecular dynamics of poly(ethylene terephthalate)

1992 ◽  
Vol 96 (6) ◽  
pp. 2767-2772
Author(s):  
John P. LaFemina ◽  
Donald R. Carter ◽  
Michael B. Bass
Keyword(s):  
Molecular Dynamics ◽  
Intermolecular Interactions ◽  
Ethylene Terephthalate ◽  
Photophysical Properties ◽  
Poly Ethylene Terephthalate ◽  
Poly Ethylene

Computing solubility parameters of phosphorous flame retardants by molecular dynamics and correlating their interactions with poly(ethylene terephthalate)

2017 ◽  
Vol 89 (2) ◽  
pp. 195-203 ◽  
Author(s):  
Shuo Chang ◽  
Xiang Zhou ◽  
Zhiqi Xing
Keyword(s):  
Molecular Dynamics ◽  
Solubility Parameter ◽  
Flame Retardants ◽  
Ethylene Terephthalate ◽  
Group Contribution ◽  
Solubility Parameters ◽  
Poly Ethylene Terephthalate ◽  
Wide Range ◽  
Pet Fibers ◽  
Poly Ethylene

The solubility parameter is a reliable way to study the adsorption phenomenon quantitatively for a wide range of systems. Herein, solubility parameters of five selected phosphorous flame retardants were computed by molecular dynamics (MD) simulations, whose phosphorous groups were not available in the group contribution method, with the aim to address the intermolecular interactions of flame retardants with poly(ethylene terephthalate) (PET) while transferring from an aqueous bath to PET textiles. To verify the reliability of the MD strategy, the solubility parameter of flame retardant 1,2,5,6,9,10-hexabromocyclododecane (HBCD) was computed by group contribution and MD as well. The obtained solubility parameters of the five phosphorous flame retardants were found to have a linear correlation with their thermodynamic parameters, which describes their adsorption on PET fibers and, cited from our previous publication, partition coefficient K and the change of standard Gibbs free energy of the transfer of flame retardants from water to PET fiber [Formula: see text], suggesting that flame retardants with lower solubility parameter in this study are more likely to adsorb on PET fibers. Compared with the polarity parameter ET(30) which was determined in our previous publication, the solubility parameter behaved similarly in describing the interaction between flame retardants and PET fibers during the adsorption process.

Molecular Dynamics Simulation of Poly(ethylene terephthalate) Oligomers

2010 ◽  
Vol 114 (2) ◽  
pp. 786-795 ◽  
Author(s):  
Qifei Wang ◽  
David J. Keffer ◽  
Simioan Petrovan ◽  
J. Brock Thomas
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ethylene Terephthalate ◽  
Dynamics Simulation ◽  
Poly Ethylene Terephthalate ◽  
Poly Ethylene
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