A QSPR for the plasticization efficiency of polyvinylchloride plasticizers

Chandola, Mridula; Marathe, Sujata

doi:10.1016/j.jmgm.2007.04.008

Cited by 24 publications

(15 citation statements)

References 16 publications

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“…Therefore, a model containing two PVC chain segments along with a plasticizer molecule in a simulation box was constructed, using molecular mechanics. A good QSPR equation correlating physical and structural descriptors to T f of the plasticized resins was obtained for that model [15].…”

Section: Introductionmentioning

confidence: 95%

“…Favorable structural properties identified for the potent starch acetate plasticizer were strong hydrogen bonding capacity and a definitive hydrophobic region on the molecule [14]. Quantitative structure property relationship was used by Chandola and Marathe [15] to establish plasticizer efficiency for PVC. They scanned 25 molecules as plasticizers and used low temperature flex point, T f , as an indicator of plasticization efficiency.…”

Section: Introductionmentioning

confidence: 99%

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Determination of plasticizers efficiency for nylon by molecular modeling

et al. 2012

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Polyamides are semicrystalline polymers useful in a wide range of applications in the plastics industry. Some applications require higher flexibility and workability of the polyamides, therefore, plasticizers are added to ease compounding and processing procedures and produce the desired product properties. The goal of this study was to estimate plasticizers efficiency in plasticizing Nylon 66/6 copolymer (molar ratio 80/20, respectively) using computational tools and to compare the calculated estimations to experimental results. Four plasticizers were studied: glycerin mono stearate, benzene sulfonamide, methyl 4-hydroxybenzoate (M4HB), and diethylhexyl phthalate. Plasticizers efficiency was determined by calculating cohesive energy density, solubility parameters, free volume and interaction intensities of pristine nylon, and the nylon-plasticizer blends. It was found that the efficiency of the plasticizers increases with the degree of interaction intensity between the plasticizer and polymer chains and that M4HB molecules cause the largest changes in free volume. This finding correlates with the experimental results, based on reduction of polymer glass transition temperature (T g ). The highest calculated plasticization efficiency was obtained for M4HB, for which the decrease in T g was the most significant.

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Section: Introductionmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

Determination of plasticizers efficiency for nylon by molecular modeling

et al. 2012

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“…Thus, it can be suggested that the monomer serves as a 'lubricant' or plasticizing agent as in polymer systems. According to the mechanistic theory of plasticization [29], the plasticizer molecules are not bound permanently to the polymer but rather there is a dynamic exchange process whereby, a constant associations and dissociations of polymer-polymer, polymer-plasticizer and plasticizer-plasticizer molecules form. Therefore, it can be said that the MMA molecules are not bound permanently to the liquid electrolyte system, which leads to the unchanged FTIR spectra.…”

Section: Viscosity Measurementsmentioning

confidence: 99%

Efficiency of supercapacitor using EC/DMC-based liquid electrolytes with methyl methacrylate (MMA) monomer

Nadiah

Mahipal

Numan

et al. 2015

Ionics

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A liquid electrolyte based on binary solvent systems of ethylene carbonate (EC), dimethyl carbonate (DMC) and lithium bis(trifluoromethane)sulfonimide (LiTFSI) incorporated with methyl methacrylate (MMA) monomer is synthesized. The ionic conductivity (σ) ∼2.16×10 −3 S cm −1 at room temperature is found for the 0.058 mol kg −1 of LiTFSI. Viscosity measurements are carried out within temperature ranges 25-40°C. The activation energy E a of the flow process (viscous flow) is calculated using Arrhenius equation. Structural properties of the liquid electrolyte are studied using Fourier transform infrared (FTIR) spectroscopy. Electrochemical supercapacitors are then assembled using the liquid electrolyte and activated carbons as electrode materials. The electrochemical properties of the supercapacitors are investigated using cyclic voltammetry, cyclic charge-discharge and electrochemical impedance spectroscopy techniques. It is found that the supercapacitors exhibited specific capacitance ∼46.5 F g −1 at 10 mV s −1 . The long cycling stability of the supercapacitor containing monomer-based liquid electrolyte confirms the electrochemical stability of the electrolyte.

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“…The molecular interactions [2][3][4][5][6] are main phenomenon for theory and praxis in the field of polymerization [7,8] and copolymerization [9]. Quantitative structure -property relationships (QSPR) is a tool to predict physicochemical properties of different substances [10][11][12][13] in general and physicochemical behavior of polymers [14][15][16] in particular.…”

Section: Introductionmentioning

confidence: 99%

Prediction of the Q-e parameters from structures of transfer chain agents

et al. 2015

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The empirical parameters of copolymerization Q-e have been examined as an endpoint for establishing the quantitative structure -property relationships (QSPRs). The possibility to build up QSPR for these parameters is demonstrated for 22 transfer chain agents. Data for 20 taken in the literature and two were investigated in direct experiment. The statistical qualities of the models for parameter e together with the negative decimal logarithm of Q×10 −4 (pQ) are quite good. The mechanistic interpretation for these models are suggested and discussed.

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A QSPR for the plasticization efficiency of polyvinylchloride plasticizers

Cited by 24 publications

References 16 publications

Determination of plasticizers efficiency for nylon by molecular modeling

Determination of plasticizers efficiency for nylon by molecular modeling

Efficiency of supercapacitor using EC/DMC-based liquid electrolytes with methyl methacrylate (MMA) monomer

Prediction of the Q-e parameters from structures of transfer chain agents

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