2017
DOI: 10.1039/c7ra06041f
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Microcosmic understanding on thickening capability of copolymers in supercritical carbon dioxide: the key role of π–π stacking

Abstract: Thickening capability evaluations and microscopic understanding of St–HFDA copolymers in SC-CO2.

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Cited by 17 publications
(10 citation statements)
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References 63 publications
(58 reference statements)
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“…In the modeled systems, polymer interactions were analyzed through the calculated parameter of free volume fraction, Flory–Huggins parameter and RDF. The previous literatures 19,33–37 provided many references to do the simulation with proper calculating methods, and many settings can be referred.…”
Section: Molecular Simulationsmentioning
confidence: 99%
See 3 more Smart Citations
“…In the modeled systems, polymer interactions were analyzed through the calculated parameter of free volume fraction, Flory–Huggins parameter and RDF. The previous literatures 19,33–37 provided many references to do the simulation with proper calculating methods, and many settings can be referred.…”
Section: Molecular Simulationsmentioning
confidence: 99%
“…After that, five cycles of annealing process from 300 to 500 K and then back to 300 K were executed to balance energy in the system. Molecular dynamics were carried out with NPT ensemble method, and the pressure was 20 MPa while the temperature was 298 K, the thermostat method was Andersen and the barostat method was Berendsen 19,37 . The composition information in the systems is shown in Table 1.…”
Section: Molecular Simulationsmentioning
confidence: 99%
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“…Compared to the ab initio calculation, the molecular dynamics simulation (MD) for all atoms is more suitable for the polymer–CO 2 system and the results are more credible. Liu and Sun have explored the correlation of co-polymer structure with its solubility by MD simulations and obtained good results [ 31 , 32 , 33 , 34 ]. The microscopic information of the polymer–CO 2 system could be used to provide guidance for the exploitation of polymer thickeners.…”
Section: Introductionmentioning
confidence: 99%