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61,005 resultsShowing papers similar to Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis
ClearTheoretical–Experimental Study of the Action of Trace Amounts of Formaldehyde, Propionaldehyde, and Butyraldehyde as Inhibitors of the Ziegler–Natta Catalyst and the Synthesis of an Ethylene–Propylene Copolymer
This study used theoretical and experimental methods to characterize how trace amounts of aldehyde impurities including formaldehyde, propionaldehyde, and butyraldehyde act as inhibitors of Ziegler-Natta catalysts during ethylene-propylene copolymer synthesis, with implications for quality control in polyolefin production.
Furan as Impurity in Green Ethylene and Its Effects on the Productivity of Random Ethylene–Propylene Copolymer Synthesis and Its Thermal and Mechanical Properties
Not relevant to microplastics — this paper studies how trace levels of furan impurity in bio-based ("green") ethylene affect the efficiency of ethylene-propylene copolymer synthesis and the resulting polymer's thermal and mechanical properties.
Adsorption of naphthalene and its derivatives onto high-density polyethylene microplastic: Computational, isotherm, thermodynamic, and kinetic study
Researchers investigated how naphthalene and its methyl and hydroxyl derivatives adsorb onto high-density polyethylene microplastics, finding that functional group type significantly influences adsorption behavior through different thermodynamic and kinetic mechanisms.
Experimental Study of the Impact of Trace Amounts of Acetylene and Methylacetylene on the Synthesis, Mechanical and Thermal Properties of Polypropylene
Researchers found that trace amounts of acetylene and methylacetylene impurities in propylene feedstock affect polypropylene synthesis productivity and alter the mechanical and thermal properties of the resulting polymer, with implications for quality control in industrial plastic production.
Development of an Efficient Thionolactone for Radical Ring-Opening Polymerization by a Combined Theoretical/Experimental Approach
Researchers used DFT calculations to identify a new thionolactone monomer, 7-phenyloxepane-2-thione (POT), optimized for radical ring-opening polymerization (rROP) to introduce degradable bonds into commodity polymer backbones. Copolymerization of POT with styrene and acrylate derivatives produced statistical copolymers that degraded efficiently under accelerated conditions, confirming the theoretical design approach for creating degradable plastics.
Unlocking the potential of furan-based poly(ester amide)s: an investigation of crystallization, molecular dynamics and degradation kinetics of novel poly(ester amide)s based on renewable poly(propylene furanoate)
Researchers synthesised novel furan-based poly(ester amide)s by incorporating a preformed amido diol into poly(propylene furanoate) via melt polycondensation, investigating the chemical structure, thermal properties, and material behaviour of these renewable bioplastic candidates.
Polymerisation
This chapter examines the polymerisation chemistry of major industrial plastics including polyethylene and polypropylene via Ziegler and metallocene catalysis, covering branching mechanisms that determine different PE type properties. It also addresses pyrolysis and other strategies for recovering raw materials from end-of-life polymers.
Estudo físico-químico dos efeitos de grupos funcionais no comportamento de adsorção de naftaleno e seus derivados em microplásticos de polietileno de alta densidade
Researchers examined how functional groups on PAHs influence adsorption onto HDPE microplastics, finding hydroxyl and methyl substituents altered naphthalene binding behavior.
Elucidating Biomass-Derived Pyrolytic Lignin Structures from Demethylation Reactions through Density Functional Theory Calculations
This study used density functional theory calculations to investigate the structural transformations of pyrolytic lignin during demethylation reactions, providing molecular-level insight into degradation pathways relevant to upgrading biomass pyrolysis oil into fuel and chemical feedstocks.
Toxicity of persistent organic pollutants: a theoretical study
Researchers used quantum chemistry calculations to model how persistent organic pollutants — long-lasting toxic chemicals that accumulate in the environment — interact at the molecular level, identifying which parts of each molecule are most chemically reactive. These theoretical findings help predict how these pollutants behave in the body and environment, which is essential for assessing their health risks.
Inhibitory effects of microplastics on the oxidative degradation of phenanthrene during advanced oxidation processes: A kinetic and DFT study
This study found that the presence of microplastics significantly reduces the effectiveness of chemical processes designed to break down pollutants in water — specifically the advanced oxidation processes used in water treatment. When the toxic compound phenanthrene (a polycyclic aromatic hydrocarbon) adsorbs onto microplastic surfaces, it becomes up to ten times harder to destroy with hydroxyl radicals because the plastic surface raises the energy barrier for the chemical reaction. This means microplastics don't just carry pollutants — they actively protect those pollutants from being broken down during water treatment.
Characterization of Nanoprecipitated PET Nanoplastics by 1H NMR and Impact of Residual Ionic Surfactant on Viability of Human Primary Mononuclear Cells and Hemolysis of Erythrocytes
Researchers produced and characterized nanoprecipitated PET nanoplastics using proton NMR, finding that the manufacturing process introduced surfactant contamination that significantly altered particle surface properties and must be accounted for in toxicological testing.
Integrated Ziegler–Natta/Brookhart‐Ni Catalysts for the Synthesis of Sutured Polar High‐Impact Polypropylenes
Researchers developed integrated dual-site catalysts combining Ziegler-Natta and Brookhart-Ni catalysts to directly synthesize polar high-impact polypropylenes, investigating three catalyst combination modes (mixed, core-shell, and layered) to produce polar polyolefin ionomers with isotactic polypropylene and branched polyethylene toughening agents without the poisoning effects that challenge conventional industrial catalysts.
Interfacial quantum chemical characterization of aromatic organic matter adsorption on oxidized microplastic surfaces
Laboratory adsorption experiments combined with density functional theory simulations examined how aging affects polyethylene and polyvinyl chloride microplastics' capacity to adsorb aromatic organic contaminants including benzene, phenol, and naphthalene. Aged MPs showed increased adsorption capacity, with DFT simulations revealing the molecular mechanisms driving surface interaction changes.
Building Nanoplastic Models for Molecular Calculations
Researchers developed a systematic workflow for building stable nanoplastic computer models using simulated annealing and quantum chemical calculations. They applied the approach to four common plastic types, including polyethylene, polypropylene, polystyrene, and nylon-66, and found that the resulting structures matched features observed in earlier theoretical and experimental studies. The method provides a foundation for more accurate molecular simulations of nanoplastic toxicity.
Parts per Million of Propanol and Arsine as Responsible for the Poisoning of the Propylene Polymerization Reaction
This paper is not about microplastics; it investigates how trace contaminants — specifically propanol and arsine — affect the catalytic polymerization of propylene to make polypropylene, measuring their impact on melt flow index and molecular weight of the final plastic product.
Impact of UV-B Photoaging on Chlorpyrifos Adsorption by PET Microplastics: Insights from Experimental and DFT Analysis
Researchers studied how UV-B light aging changes the ability of PET microplastics to absorb the pesticide chlorpyrifos, combining laboratory experiments with computational modeling. They found that aging created new surface functional groups on the microplastics that significantly increased their capacity to bind the pesticide. The findings suggest that weathered microplastics in the environment may carry higher loads of harmful chemicals than fresh plastic particles.
Integrated Ziegler–Natta/Brookhart‐Ni Catalysts for the Synthesis of Sutured Polar High‐Impact Polypropylenes
Integrated dual-site Ziegler-Natta/Brookhart-Ni catalysts were used to synthesize polar high-impact polypropylenes with polyolefin ionomers acting as suture molecules between components, achieving optimal mechanical properties for tough plastic materials.
Double-ModifiedComposite Membranes with Organic FrameworkNanoparticles for Nanoplastics Removal: Insights from Density FunctionalTheory Modeling
Researchers developed a dual-modified composite membrane integrating hydrogen-bonded organic framework nanoparticles into the polysulfone substrate and MIL-101(Cr) metal-organic framework nanoparticles into the polyamide active layer to simultaneously enhance water permeability, nanoplastic removal, and antifouling properties. Density functional theory modelling confirmed the interaction mechanisms between the framework materials and nanoplastic particles, supporting the design rationale.
Electrochemical oxidation degradation of polystyrene nanoplastics by Sm-Mn intermediate layer Ti/Sb-SnO2 anode: Composite metal elements enhance electron transfer and promote the generation of hydroxyl radicals
Researchers developed a titanium anode co-doped with samarium and manganese to electrochemically degrade polystyrene nanoplastics in water, achieving 58.75% removal efficiency and an 825-hour electrode lifespan, with density functional theory calculations revealing that the bimetal synergy accelerates electron transfer and hydroxyl radical generation that cleave plastic polymer chains.
КАТАЛІТИЧНИЙ ПІРОЛІЗ ВІДХОДІВ ПОЛІЕТИЛЕНУ ВИСОКОЇ ЩІЛЬНОСТІ: ФАЗОВИЙ РОЗПОДІЛ ПРОДУКТІВ І ХІМІЧНИЙ СКЛАД
This Ukrainian study examined catalytic pyrolysis of high-density polyethylene plastic waste using various catalysts, finding that catalyst choice strongly controls the composition and proportion of gas, liquid, and solid products. The research frames plastic pyrolysis as a strategy to prevent plastic waste from fragmenting into environmental microplastics by converting it into useful fuel products instead. Identifying optimal catalyst conditions is a step toward practical industrial-scale plastic-to-fuel conversion.
Adsorption mechanism of two pesticides on polyethylene and polypropylene microplastics: DFT calculations and particle size effects
Researchers studied how two common pesticides, carbofuran and carbendazim, adsorb onto polyethylene and polypropylene microplastics using both experiments and computational chemistry. They found that the type and size of microplastic particles significantly influenced how much pesticide was absorbed, with smaller particles binding more chemicals per unit weight. The study reveals that microplastics in agricultural environments can act as carriers for pesticides, potentially increasing their transport into waterways.
Effects of polyethylene and polypropylene microplastics on the DEP degradation mechanisms initiated by •OH and SO4•- in aquatic environments
Researchers used computational chemistry to investigate how polyethylene and polypropylene microplastics affect the breakdown of the plasticizer chemical diethyl phthalate by reactive radicals in water. They found that the microplastics altered the electronic properties of the pollutant and changed its degradation pathways, with some breakdown products being more toxic than the original chemical. The study highlights the importance of considering microplastic interactions when assessing the environmental fate of chemical pollutants.
The effects of functional groups on the sorption of naphthalene on microplastics
This study compared how naphthalene and its functional group derivatives (hydroxyl, amino, and nitro) sorb onto different microplastic types, finding that functional groups substantially alter sorption affinity in ways that depend on both the plastic type and the chemical modification.