Solubilities of Carbon Dioxide in a Dipentaerythritol Ester and in a Polyether

Fandiño, Olivia; López, Enriqueta R.; Lugo, Luis; Fernández, Josefa

doi:10.1021/je1006339

Cited by 11 publications

(2 citation statements)

References 35 publications

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“…The PRISM theory and MD simulations for the structure calculations of PEO were carried out at 373.15 K to compare the theory, simulation, and experiment simultaneously. For PPO, PVAc, PEC and PPC, the temperature is 318.15 K. The densities of PEO, PPO, and PVac were taken from the literature, [53][54][55][56] and the densities of PEC and PPC were taken from ethylene carbonate 45 and propylene carbonate, 57 respectively. Some densities used for solubility calculations not given in the literature were obtained using the linear interpolation method.…”

Section: Resultsmentioning

confidence: 99%

A theoretical study of structure–solubility correlations of carbon dioxide in polymers containing ether and carbonyl groups

Chen

Zhang

et al. 2011

Phys. Chem. Chem. Phys.

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This work involves a theoretical study to investigate the effects of the structure on CO(2) sorption in polymers, where poly(ethylene oxide) (PEO), poly(propylene oxide) (PPO), poly(vinyl acetate) (PVAc), poly(ethylene carbonate) (PEC) and poly(propylene carbonate) (PPC) were examined. In the theoretical approach, the multi-site semiflexible chain model and the renormalized technique of electrostatic potentials were incorporated into the polymer reference interaction site model (PRISM). To test the theory, molecular dynamic simulations were performed using the TraPPE-UA force field. The theoretically calculated reduced X-ray scattering intensities and intermolecular correlation functions of these five polymers are found to be in qualitative agreement with the corresponding molecular simulation data. The theory was then employed to investigate the distribution functions between CO(2) and different sites of the polymers with consideration of the Lennard-Jones, potential of mean force, and columbic contributions. Based on the detailed structure characteristics of CO(2) in contact with different groups, the CO(2) coordination molecular numbers were obtained and their sorption intensities analyzed. Finally, the sorption isotherms of CO(2) in these five polymers were calculated. The results for PEO, PPO and PVAc are close to the available experimental curves, and the trend of CO(2) solubility is PPC > PEC > PVAc ~ PPO > PEO.

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Section: Resultsmentioning

confidence: 99%

A theoretical study of structure–solubility correlations of carbon dioxide in polymers containing ether and carbonyl groups

Chen

Zhang

et al. 2011

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…Wahlstrom and Vamling [7,8] reported the solubilities of different HFCs, such as HFC134a, HFC152a, HFC32, HFC125, and HFC143a, in PEC5 and PEC9. Bobbo [9], Fandino [10][11][12], Fedele [13], and Pernechele [14] investigated the solubility of carbon dioxide in linear chained esters (PEC4-PEC9). They also measured the solubility data of carbon dioxide in branched chained and cyclic chained esters [10,15,16].…”

Section: Introductionmentioning

confidence: 99%