Conjugated microporous polymers as novel adsorbent materials for VOCs capture: A computational study

Fan, Wenhui; Kang, Zhixin; Zhu, Wei-Qiang; Ding, Yining; Xu, Haoyuan; Tan, Dazhi; Chen, Yonggang

doi:10.1016/j.commatsci.2019.109207

Cited by 12 publications

(3 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…γ is an intergral evaluation related to the normalized radial dependence of the density fluctuation on atom α and β ,which can be approximated as a funciton of the Hubbard parameter and distance between the two atoms: 𝛾 𝛾 𝑈 , 𝑈 , 𝑅 ⃗ 𝑅 ⃗ (2) As a result, SCC-DFTB could essentially duplicate DFT accuracy, while for substantial systems the computation speed was increased. It is reasonable to believe that SCC-DFTB is also applicable in PE and O2 systems, as it has been successfully applied thus far in systems such as metal oxide and water systems [27], light element covalent compound systems [28], organic small molecule systems [29], and C-containing polymers [30]. A canonical sampling through velocity rescaling (CSVR) heat bath was employed, with the time constant set to 80 fs.…”

Section: Methodsmentioning

confidence: 99%

Effects of Crystallinity and Branched Chain on Thermal Degradation of Polyethylene

Zeng,

Lu,

Yang

2024

Preprint

View full text Add to dashboard Cite

As a widely used plastic, the aging and degradation of polyethylene (PE) are inevitable problems, whether the goal is to prolong the life of PE products or address the issue of white pollution. Molecular simulation is a vital scientific tool in elucidating the mechanisms and processes of chemical reactions. To obtain the distribution and evolution process of PE's thermal oxidation products, this work employs the self-consistent charge density functional tight binding (SCC-DFTB) method to perform molecular simulations of the thermal oxidation of PE with different crystallinity and branched structures. We discovered that crystallinity does not affect the thermal oxidation mechanism of PE, but higher crystallinity makes PE more susceptible to cross-linking and carbon chain growth, reducing the degree of PE carbon chain breakage. The branched structure of PE results in differences in pore size between the carbon chains, with larger pores leading to a concentrated distribution of O2 and free radicals subsequently formed. The breakdown of PE is slowed down when free radicals are localized in low-density regions of the carbon chain. The specifics and mechanism of PE's thermal oxidation are clearly revealed in this paper, which is essential for understanding the process in-depth and for the development of anti-aging PE products.

show abstract

Section: Methodsmentioning

confidence: 99%

Effects of Crystallinity and Branched Chain on Thermal Degradation of Polyethylene

Zeng,

Lu,

Yang

2024

Preprint

View full text Add to dashboard Cite

show abstract

“…Nowadays, a plethora of absorbents have been described in the literature, such as metal-organic frameworks, 14 deep eutectic solvents, 15 activated carbons, 16 various functionalized polymers 17,18 or fibers. 12,19 All these technologies are clearly focused one their VOC absorption capacity but only a few of them have actually been integrated into an inexpensive material that can be easily handled, transported, stored and recycled.…”

Section: Introductionmentioning

confidence: 99%

Pillar[5]arenes-based high-T_g thermosets for the capture of volatile organic compounds

Ritaine,

Ternel,

Woisel

et al. 2023

New J. Chem.

View full text Add to dashboard Cite

show abstract

“…3 The current international technologies for reducing VOCs mainly include catalytic combustion technology, photocatalytic technology, biodegradation technology and adsorption technology. 4 The adsorption technology has been widely concerned due to its high efficiency and low cost, 5 and adsorbents play a key role in the adsorption technique. 6 In recent years, activated carbons, zeolites, and molecular sieve are widely used to remove VOCs because of their high specific surface area.…”

Section: Introductionmentioning

confidence: 99%

A hyper-cross-linked polymer derived from pitch as an efficient adsorbent for VOCs

Liu

et al. 2022

High Performance Polymers

View full text Add to dashboard Cite

Hyper-cross-linked polymers (HCPs) have been attracted widespread attention as adsorbents in recent years. A series of HCPs (HCP-1, HCP-2 and HCP-3) were synthesized via a Friedel-Crafts reaction using low-cross-linked pitch as precursor and dichloromethane (DCM) as cross-linking reagent and solvent. The prepared HCPs were characterized by N2 adsorption, Fourier transform infrared (FI-IR), Scanning electron microscopy (SEM), Thermogravimetric analysis (TGA) and static water contact angle. The resultant HCPs possess micro/meso pore structures and a high stability. The Brunauer-Emmett-Teller (BET) surface areas of HCP-1, HCP-2 and HCP-3 are 152 m2·g−1, 467 m2·g−1 and 447 m2·g−1, respectively. Their total pore volumes vary from 0.207 cm·g−1 to 0.545 cm3·g−1 and following the sequence of HCP-1<HCP-3<HCP-2. The FTIR spectra of HCPs suggests the DCM is successfully grafted onto the skeleton structure. Dynamic adsorption capacities of the prepared HCP-1, HCP-2 and HCP-3 were examined and the results show the adsorption properties of o-xylene on HCP-2 are significantly higher than that of the other HCPs. The adsorption amount of o-xylene on HCP-2 is 198.18 mg·g−1, which is higher than that of benzene, suggesting a strong adsorption selectivity for o-xylene over benzene. In addition, the effect of water vapor on the adsorption of o-xylene onto HCP-2 was investigated. The dynamic adsorption amount of o-xylene on HCP-2 decreases by 76.47% under the relative humidity (RH) of 30%, implying that the HCP-2 has poor hydrophobicity. The equilibrium adsorption capacity of o-xylene on HCP-2 shows a slight decline after five adsorption cycles. [Formula: see text]

show abstract

Conjugated microporous polymers as novel adsorbent materials for VOCs capture: A computational study

Cited by 12 publications

References 38 publications

Effects of Crystallinity and Branched Chain on Thermal Degradation of Polyethylene

Effects of Crystallinity and Branched Chain on Thermal Degradation of Polyethylene

Pillar[5]arenes-based high-T_g thermosets for the capture of volatile organic compounds

A hyper-cross-linked polymer derived from pitch as an efficient adsorbent for VOCs

Contact Info

Product

Resources

About

Conjugated microporous polymers as novel adsorbent materials for VOCs capture: A computational study

Cited by 12 publications

References 38 publications

Effects of Crystallinity and Branched Chain on Thermal Degradation of Polyethylene

Effects of Crystallinity and Branched Chain on Thermal Degradation of Polyethylene

Pillar[5]arenes-based high-Tg thermosets for the capture of volatile organic compounds

A hyper-cross-linked polymer derived from pitch as an efficient adsorbent for VOCs

Contact Info

Product

Resources

About

Pillar[5]arenes-based high-T_g thermosets for the capture of volatile organic compounds