Experimental and theoretical studies on the atmospheric degradation of 1, 1, 2, 2, 3, 3, 4-heptafluorocyclopentane

Chen, Weiwang; He, Jinwei; Jiang, Ye kun; Zhang, Haijun; Zhou, Xiaomeng

doi:10.1016/j.atmosenv.2018.09.057

Cited by 13 publications

(5 citation statements)

References 38 publications

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“…Consequently, in this work, we started with the calibration of calculation strategies to identify combinations of functionals and basis sets that could correctly reflect the structural properties of c-C 5 F compounds. Though some structural parameters have been revealed in previous work, ,− , there are a lack of the experimental observation and the computational strategy calibration to guarantee for the accurate exploration of their molecular properties. In this paper, the very commonly used TPSSh, B3LYP, , PBE0, M06-2X, and ωB97XD functionals , were adopted in conjunction with the def2-TZVP basis set.…”

Section: Resultsmentioning

confidence: 99%

“…Owing to the obviously divided positive and negative ESP regions of above c-C 5 Fs, the vdW interaction in system is likely to attach great importance. Refs − theoretically reported the atmospheric degradation of F6E, F7E, and F7A initiated by ·OH radicals, where the reactions of c-HFOs (including F6E and F7E) were considered to proceed through indirect pathways by forming the “precomplexes”, namely, the intermediates. However, the fundamental mechanism on such intermediate formation and the leading driving force were not fully discussed.…”

Section: Resultsmentioning

confidence: 99%

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Substitution Effects on the Reactivity and Thermostability of Five-Membered Ring Fluorides

Zhang

et al. 2022

ACS Omega

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Recently, five-membered ring fluorides (c-C 5 Fs) have been significantly desirable in green chlorofluorocarbon substitutes due to their practically flexible application in various fields and environmental friendliness. Detailed knowledge regarding different substitution effects on their environmental properties and thermal stability is very limited due to their high-cost experiments. Here, comprehensive density functional theory and ab initio molecular dynamics calculations were performed to explore the relative electrophilic and nucleophilic reactivity and thermostability of c-C 5 F chemicals. The electronic properties induced by substitution effects of c-C 5 Fs were first explored. The environmental friendliness of c-C 5 Fs including 1,1,2,2,3,3-hexafluorocyclopentane (F6A), 1,1,2,2,3,3,4-heptafluorocyclopentane (F7A), cis-1,1,2,2,3,3,4,5-octafluorocyclopentane (F8A), 3,3,4,4,5,5-hexafluorocyclopentene (F6E), 1,3,3,4,4,5,5-heptafluorocyclopentene (F7E), octafluorocyclopentene (F8E), 1-chloro-3,3,4,4,5,5-hexafluorocyclopent-1-ene (F6-1), and 1-chloro-2,3,3,4,4,5,5-heptafluorocyclopent-1-ene (F7-1) was validly confirmed. Besides, their thermal stabilities at 600 K temperature were concluded due to their flexible carbon skeletons, where both in-plane stability and slight aromaticity of F6E were in peculiar found to contribute substantially. We also would like to stress the future application of F6-1 due to its significant out-plane stability. This study may pave the way for the development of chlorofluorocarbon substitutes.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Substitution Effects on the Reactivity and Thermostability of Five-Membered Ring Fluorides

Zhang

et al. 2022

ACS Omega

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“…The graphene nanosheet structures were made by Nanotube_Modeler_1.7.9 software. , In order to investigate the effect of dopants on adsorption characteristics, some carbon atoms were replaced by nitrogen and phosphorous atoms. The obtained structures were optimized based on the density functional theory method (B3LYP function and 6-31+g* basis set) using Gaussian 09 , software. The charge was also calculated based on esp charges population, which was then included in the topology file.…”

Section: Methodsmentioning

confidence: 99%

Optimization of the Urea Removal in a Wearable Dialysis Device Using Nitrogen-Doped and Phosphorus-Doped Graphene

Karimi

Rahsepar

2022

ACS Omega

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Dialysis has been recognized as an essential treatment for end-stage renal disease (ESRD). This therapy, however, suffers from several limitations leading to numerous complications in the patients. As dialysis cannot completely substitute healthy kidney functions, the health condition of an ESRD patient is ultimately affected. Wearable artificial kidney (WAK) can resolve the restrictions of blood purification by the dialysis method. However, absorbing large amounts of urea produced in the body is one of the main challenges of these WAK and overcoming this is necessary to improve both functionality and footprint of the device. This study investigates the adsorption capabilities of N- and P-doped graphene nanosorbents for the first time by using molecular dynamic simulation. Urea removal on carbon nanosheets was simulated with different percentages of phosphorus and nitrogen dopants along with the pristine graphene. Specifically, the effects of interaction energy, adsorption percentage, gyration radius, hydrogen bonding, and other molecular dynamic analyses on urea removal were also investigated. The results from this study match well with the existing research, demonstrating the accuracy of the model. The results further suggest that graphene nanosheets doped by 10% nitrogen are likely the most effective in removing urea given that it is associated with the maximum radial distribution function (RDF), the maximum reduction in gyration radius, a high number of hydrogen bonds, and the most negative adsorption energy. This molecular study offers attractive suggestions for the novel adsorbents of artificial kidney devices and paves the way for the development of novel and enhanced urea adsorbents.

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“…Among many fluorinecontaining derivatives, 1,1,2,2,3,3,4-Heptafluorocyclopentane (HFC) not only has the cooling effect of vaporization and endothermic contribution, but also has a great influence on specific heat. 29,30 The ODP of HFC is 0, the global warming potential is 250, and the atmospheric lifetime is only 3.4 years according to the product introduction of Japanese ruiweng company, neither of Novec1230 or HFC will damage the ozone layer. Therefore, in order to put out the open fire of lithium-ion batteries, Novec1230 is selected as the main raw material of the special compound fire extinguishing agent, and HFC is selected as the cooling agent with strong cooling ability.…”

Section: Introductionmentioning

confidence: 99%

Fabrication of a microcapsule extinguishing agent with a core–shell structure for lithium-ion battery fire safety

Zhang

et al. 2021

Mater. Adv.

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Experimental and theoretical studies on the atmospheric degradation of 1, 1, 2, 2, 3, 3, 4-heptafluorocyclopentane

Cited by 13 publications

References 38 publications

Substitution Effects on the Reactivity and Thermostability of Five-Membered Ring Fluorides

Substitution Effects on the Reactivity and Thermostability of Five-Membered Ring Fluorides

Optimization of the Urea Removal in a Wearable Dialysis Device Using Nitrogen-Doped and Phosphorus-Doped Graphene

Fabrication of a microcapsule extinguishing agent with a core–shell structure for lithium-ion battery fire safety

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