Theoretical calculation guided molecularly imprinted polymer for selective adsorption of phloroglucinol

Chen, Ximin; Jiang, L.; Liu, Yaojie; Zhang, Lulu; Yang, Debin; Su, Xiaomeng; Yu, Zongjiang; Xian, Mo; Xu, Chao

doi:10.1016/j.jece.2023.110229

Cited by 7 publications

(1 citation statement)

References 49 publications

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“…In another research, among 11 monomers, N-vinyl imidazole showed the best affinity towards phloroglucinol in the DFT calculation done by Chen et al 82 High adsorption of phloroglucinol, enabled with MIP, facilitated reducing its detrimental effect on the environment present in wastewater and also using the obtained valuable substance. Therefore, the high affinity of monomer towards the target was essential to be evaluated.…”

Section: Qm Approachesmentioning

confidence: 97%

Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches

Mohsenzadeh,

Ratautaite,

Brazys

et al. 2024

WIREs Comput Mol Sci

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This paper focuses on the computationally assisted design of molecularly imprinted polymers (MIP), emphasizing the selected strategies and chosen methods of approach. In summary, this paper provides an overview of the MIP fabrication procedure, focusing on key factors and challenges, where the fabrication of MIP includes a step‐by‐step process with extensive experimental procedures. This brings challenges in optimizing experimental conditions, such as the selection of monomer, cross‐linker, and their relevant molar ratios to the template and solvent. Next, the principles of computational methods are elucidated to explore their potential applicability in solving the challenges. The computational approach can tackle the problems and optimize the MIP's design. Finally, the atomistic, quantum mechanical (QM), and combined methods in the recent research studies are overviewed with stress on strategies, analyses, and results. It is demonstrated that optimization of pre‐polymerization mixture by employing simulations significantly reduces the trial‐and‐error experiments. Besides, higher selectivity and sensitivity of MIP are observed. The polymerization and resulting binding sites by computational methods are considered. Several models of binding sites are formed and analyzed to assess the affinities representing the sensitivity and selectivity of modeled cavities. Combined QM/atomistic methods showed more flexibility and versatility for realistic modeling with higher accuracy. This methodological advancement aligns with the principles of green chemistry, offering cost‐effective and time‐efficient solutions in MIP design.This article is categorized under: Structure and Mechanism > Molecular Structures Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Interactions

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Section: Qm Approachesmentioning

confidence: 97%

Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches

Mohsenzadeh,

Ratautaite,

Brazys

et al. 2024

WIREs Comput Mol Sci

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Computer simulation‐guided template selection for a molecularly imprinted polymer for selective trifluralin adsorption

Song,

Wang,

Fan

et al. 2024

Journal of Polymer Science

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To meet selective adsorption toward trifluralin, a novel molecularly imprinted polymer (MIP) was fabricated by the dummy template molecular imprinting technology. First, computational simulation was performed to select a suitable dummy template, 3,5‐dinitro‐4‐methylbenzoic acid (T1), based on the maximum basis set superposition error (BSSE)‐corrected binding interaction energy (ΔE) of the monomer N‐vinylpyrrolidone (NVP)‐T1 complex and its structural overlap with trifluralin. Then, the MIP was prepared via the bulk polymerization. The adsorption experiments showed the MIP exhibited a trifluralin adsorption capacity of 5.1 mg g−1, an imprinting factor (IF) of 2.2, and short adsorption equilibrium time of 5 min. The adsorption of trifluralin conformed to the Freundlich adsorption (R2 = 0.985) and pseudo‐second‐order model (R2 = 0.999). In addition, the MIP exhibited selectivity to trifluralin over other adsorbents, including structural analogs (pendimethalin and oryzalin), pesticide (carbendazim), and nitrocompounds (nitrofurantoin, furazolidone, and furaltadone), with the selectivity factor (β) in the range of 1.2–3.0, respectively. In trifluralin/oryzalin mixture, the IF toward oryzalin was still as high as 1.9. The removal rate of the MIP to trifluralin in environmental water samples ranged from 90.08% to 99.04%. This study provides theoretical and experimental insights for the preparation of MIP using dummy templates.

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Kinetics and Mechanism Study of Different Types of Surface‐Imprinted Polymers for CO₂ Adsorption

Ishak,

Mohamed Nasir,

Ibrahim

et al. 2024

Environmental Quality Mgmt

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The increased level of CO2 in the atmosphere has led to global warming and climate change. To mitigate these problems, solid adsorbents have become attractive materials for capturing excess CO2 in the post‐combustion method. Molecularly imprinted polymer (MIP) can be applied to prepare highly selective adsorbents that could capture CO2 molecules. The MIP was prepared using the surface imprinted polymer technique in this preliminary work. Only two types of support materials were used (graphite and silica gel) to screen the best support material that could enhance the CO2 adsorption capacity of the resulting adsorbent, which was analyzed using a fixed‐bed column reactor. Graphite‐imprinted polymer (GMIP) was found to be a good potential for CO2 adsorption. The Avrami model best described the adsorption system, while the fixed‐bed curve data fit the Yoon–Nelson model well. The semi‐empirical method was used to assess the interaction mechanism of the molecularly imprinted polymer with CO2 during adsorption. This investigation involved testing four different ratios of the template complex to functional monomers. The ratio of 1:4 (CO2:Allylthiourea) demonstrated the highest binding energy, with a higher formation of hydrogen bonds. Film diffusion and intraparticle diffusion were the main rate‐limiting steps that played vital roles at different stages of CO2 adsorption. This preliminary work has enhanced the development of MIP for CO2 adsorption and showcased the integration of computational approaches in tailoring specific MIPs.

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Theoretical calculation guided molecularly imprinted polymer for selective adsorption of phloroglucinol

Cited by 7 publications

References 49 publications

Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches

Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches

Computer simulation‐guided template selection for a molecularly imprinted polymer for selective trifluralin adsorption

Kinetics and Mechanism Study of Different Types of Surface‐Imprinted Polymers for CO₂ Adsorption

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Theoretical calculation guided molecularly imprinted polymer for selective adsorption of phloroglucinol

Cited by 7 publications

References 49 publications

Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches

Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches

Computer simulation‐guided template selection for a molecularly imprinted polymer for selective trifluralin adsorption

Kinetics and Mechanism Study of Different Types of Surface‐Imprinted Polymers for CO2 Adsorption

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Kinetics and Mechanism Study of Different Types of Surface‐Imprinted Polymers for CO₂ Adsorption