2016
DOI: 10.1021/acs.jpcc.6b00376
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Theory of Crystals and Interfaces in Polyethylene and Isotactic Polypropylene

Abstract: We present a three-dimensional density functional method to investigate the crystallization thermodynamics of polyethylene and isotactic polypropylene. Within the theoretical framework, the effects of excluded volume, dispersive attraction, chain connectivity, and conformation are integrated into the nonlocal free-energy functional. Under the condition of crystal–melt phase equilibrium, the crystal lattice parameters as a function of temperature are first determined through the restricted and full free-energy … Show more

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Cited by 6 publications
(4 citation statements)
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“…Reid et al have also reported iPP crystallization when it is infiltrated within 15 nm pores . According to the simulation of Feng et al, the critical nuclei are fibrillar-like with a radius of ∼6 Å (interchain direction) and a height of ∼27 Å (along the chain) for iPP at 300 K. Therefore, the AAO templates with nanopores larger than those sizes are able to provide enough space for the nucleation of iPP.…”
Section: Resultsmentioning
confidence: 99%
“…Reid et al have also reported iPP crystallization when it is infiltrated within 15 nm pores . According to the simulation of Feng et al, the critical nuclei are fibrillar-like with a radius of ∼6 Å (interchain direction) and a height of ∼27 Å (along the chain) for iPP at 300 K. Therefore, the AAO templates with nanopores larger than those sizes are able to provide enough space for the nucleation of iPP.…”
Section: Resultsmentioning
confidence: 99%
“…[51] 6 ] y in air is found to be more active than CoFe 2 O 4 and other ironbased materials. [52] Except for Co x Fe 3Àx O 4 , the activity of iron-manganese based bimetal oxide MnFe 2 O 4 , whose activity Table 4. O 2 yield and TOF in photocatalytic water oxidation catalysed by metal oxides based on earth-abundant transition metals.…”
Section: Activity Improvement Of Single Metal Oxide By Doping Single mentioning
confidence: 99%
“…Polypropylene (PP), one of the typical plastics, has a high yield, low price, and wide applications. , In terms of its performance, the electrical insulation, chemical resistance, and processability are excellent. , The mechanical properties and heat resistance of PP are the highest among general plastics. Like most polymers, PP exhibits serious disadvantages including its inherent flammability and large production of toxic smoke.…”
Section: Introductionmentioning
confidence: 99%