jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Magdalena Kaźmierczak | Samuele Giannini | Silvio Osella
Source: Journal of Materials Chemistry C (article, 2023-11-20)
Field: Materials Science — Materials Chemistry

Photoinduced energy and electron transfer at graphene quantum dot/azobenzene interfaces The photophysical properties of azobenzene–graphene quantum dot interfaces show enhanced photoinduced hole and energy transfer rates for the trans isomer, making it the acvite specie compared to the cis isomer. Azobenzene ; Materials science ; Quantum dot ; Graphene ; Photoinduced electron transfer ; Energy transfer ; Electron transfer ; Photochemistry ; Graphene quantum dot ; Quantum ; Optoelectronics ; Chemical physics ; Nanotechnology ; Physics ; Quantum mechanics ; Chemistry Quantum Dots Synthesis And Properties ; Graphene research and applications ; Organic Electronics and Photovoltaics
Authors: Khaled Bin Bandar | Saad A. Aljlil
Source: Polymers (article, 2023-04-30)
Field: Materials Science — Biomaterials

Utilization of Prepared Nanocellulose as a Biopolymer for Adsorption Kinetics of Cobalt Ions from Wastewater This study evaluated nanocellulose derived from discarded palm leaves for its ability to remove cobalt ions from industrial wastewater. The process involved extracting cellulose nanocrystals (CNCs) from date palm leaves through a series of repeated chemical treatments. The study examined the adsorption rates of cobalt ions under various conditions using different techniques. Two equilibrium models, the Langmuir and Freundlich models, were employed, and the Langmuir model was found to be consistent with the experimental data. The maximum amount of cobalt ions adsorbed at room temperature was 5.98 mg/g. Furthermore, several kinetic models were used to gain insight into the adsorption mechanism, including the pseudo-first-order, pseudo-second-order, Elovich, and intraparticle diffusion models. The pseudo-second-order model provided an accurate description of the adsorption process, while the Elovich equation suggested a chemical reaction between cobalt ions and nanocellulose, involving multiple chemical reactions and mass-transfer processes. Kinetic parameters were critical in interpreting the results, and the study's findings were in agreement with the pseudo-second-order and intraparticle models, indicating general chemical reactions and diffusion resistance. Nanocellulose ; Adsorption ; Cobalt ; Freundlich equation ; Diffusion ; Chemical engineering ; Langmuir ; Biopolymer ; Chemistry ; Cellulose ; Materials science ; Inorganic chemistry ; Thermodynamics ; Organic chemistry ; Polymer Advanced Cellulose Research Studies ; Lignin and Wood Chemistry ; Adsorption and biosorption for pollutant removal
Authors: Chana R. Honick | Sayak Subhra Panda | Luke R. O’Connor | John D. Tovar | Arthur E. Bragg
Source: The Journal of Physical Chemistry C (article, 2023-01-10)
Field: Materials Science — Materials Chemistry

Supramolecular Tuning of Exciton Transport in Pi-Peptide Assemblies We demonstrate the use of sequence-dependent interactions between peptide-functionalized pi-conjugated pigments to tune exciton transport behavior in their supramolecular assemblies in aqueous solutions. Peptide sequences attached to a perylene diimide (PDI) core were selected based on their ability to foster a wide range of excitonic coupling strengths within organized assemblies, as reflected by experimentally measured steady-state absorption and emission spectra. Photoresponses of organized assemblies of weakly interacting PDIs closely resemble those observed for weakly assembled chromophores. In contrast, organized assemblies that support strong intermolecular coupling exhibit significant excitonic delocalization and transport, as observed through distinct transient signatures of fluence-dependent singlet–singlet annihilation and a short-lived biexcitonic state at high initial exciton densities. A one-dimensional (1D) diffusion model appropriately accounts for exciton–exciton encounters in assemblies, with effective exciton diffusion constants that scale with interchromophore coupling strength, ranging between 0 and 7 sites2/ps (0–1 nm2/ps or LD ranging from 0 to 40 nm). Variations in effective diffusion constant arise from peptide-tuned variations in interchromophore alignment and wavefunction overlap, with mixed Frenkel-CT exciton coupling identified as the key interaction that facilitates site-to-site exciton diffusion within PDI stacks. This work demonstrates the potential to use simple peptide sequence variation as a tool for rational engineering of exciton transport and other excited-state behaviors in supramolecular materials. Exciton ; Delocalized electron ; Chromophore ; Chemical physics ; Supramolecular chemistry ; Ultrafast laser spectroscopy ; Molecular physics ; Intermolecular force ; Materials science ; Chemistry ; Crystallography ; Spectroscopy ; Photochemistry ; Physics ; Condensed matter physics ; Molecule ; Quantum mechanics Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials ; Conducting polymers and applications
Authors: Zhuoran Wang | Chuanyu Qin | Dongyu Zhao | Ziheng Wang | Dongpeng Mao
Source: Molecules (article, 2023-10-05)
Field: Materials Science — Materials Chemistry

Adsorption Behavior of a Ternary Covalent Organic Polymer Anchored with SO3H for Ciprofloxacin Owing to the poor treatment efficiency of wastewater containing fluoroquinolones (FQs), effective removal of such pollutants has become a significant issue in waste management. In this study, a ternary covalent organic polymer anchored with SO<sub>3</sub>H (COP-SO<sub>3</sub>H) was designed using the Schiff reaction and a multicomponent solvent thermal method. The synthesized COP-SO<sub>3</sub>H polymer possesses multiple functional binding sites, including amide groups, sulfonic groups, and aromatic frameworks, enabling it to effectively adsorb ciprofloxacin (which belongs to FQs) through mechanisms such as pore-filling effects, electrostatic interactions, hydrogen bonding, π-π electron donor-acceptor (EDA) interactions, and hydrophilic-lipophilic balance. COP-SO<sub>3</sub>H demonstrated outstanding adsorption performance for ciprofloxacin, exhibiting a high adsorption capacity, broad pH stability, strong resistance to ionic interference, and good regenerability. Moreover, it displayed preferential selectivity toward fluoroquinolone antibiotics. The present study not only investigates the intricate structural and functional design of COP-SO<sub>3</sub>H materials but also presents potential applications for the efficient adsorption of specific antibiotics. Adsorption ; Chemistry ; Hydrogen bond ; Covalent bond ; Ternary operation ; Ionic bonding ; Polymer ; Amide ; Chemical engineering ; Combinatorial chemistry ; Organic chemistry ; Molecule Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: M. Rashad | Saloua Helali | Nagih M. Shaalan | Aishah E. Albalawi | Naifa S. Alatawi | Bassam Al-Faqiri | Mohammed M. Al-Belwi | Abdulrhman M. Alsharari
Source: Materials (article, 2023-05-14)
Field: Materials Science — Materials Chemistry

Dual Studies of Photo Degradation and Adsorptions of Congo Red in Wastewater on Graphene–Copper Oxide Heterostructures This work comprehensively studies both the photocatalytic degradation and the adsorption process of Congo red dye on the surface of a mixed-phase copper oxide-graphene heterostructure nanocomposite. Laser-induced pristine graphene and graphene doped with different CuO concentrations were used to study these effects. Raman spectra showed a shift in the D and G bands of the graphene due to incorporating copper phases into the laser-induced graphene. The XRD confirmed that the laser beam was able to reduce the CuO phase to Cu<sub>2</sub>O and Cu phases, which were embedded into the graphene. The results elucidate incorporating Cu<sub>2</sub>O molecules and atoms into the graphene lattice. The production of disordered graphene and the mixed phases of oxides and graphene were validated by the Raman spectra. It is noted from the spectra that the D site changed significantly after the addition of doping, which indicates the incorporation of Cu<sub>2</sub>O in the graphene. The impact of the graphene content was examined with 0.5, 1.0, and 2.0 mL of CuO. The findings of the photocatalysis and adsorption studies showed an improvement in the heterojunction of copper oxide and graphene, but a significant improvement was noticed with the addition of graphene with CuO. The outcomes demonstrated the compound's potential for photocatalytic use in the degradation of Congo red. Graphene ; Materials science ; Raman spectroscopy ; Oxide ; Photocatalysis ; Graphene oxide paper ; Copper ; Graphene nanoribbons ; Copper oxide ; Heterojunction ; Chemical engineering ; Congo red ; Adsorption ; Inorganic chemistry ; Nanotechnology ; Catalysis ; Optoelectronics ; Chemistry ; Metallurgy ; Optics ; Physical chemistry ; Organic chemistry Copper-based nanomaterials and applications ; Laser-Ablation Synthesis of Nanoparticles ; ZnO doping and properties
Authors: Khadiga Mohamed Abas | Sherief A. Al Kiey
Source: BMC Chemistry (article, 2023-09-26)
Field: Chemistry — Inorganic Chemistry

Facile synthesis of MOF-derived N doped ZnO/C nanoparticles and its adsorption activity toward dye removal Metal-organic framework (MOF)-derived materials have gained an increasing interest and showed potential adsorption features in numerous applications. Significant attempts have been performed to boost the structure, functionality, surface area and porosity in addition to adsorption performance of MOF-derived carbon nanoparticles. Here, nitrogen-doped ZnO/carbon nanoparticles were synthesized by directly pyrolysis of Zn based metal organic framework (ZIF-8) in a nitrogen atmosphere at two different temperatures (600 and 800 °C), followed by chemical impregnation with ZnCl<sub>2</sub> solution with ratio (10:1) wt/wt, and thermal activation at 500 °C for 1 h. SEM, TEM, XPS, nitrogen adsorption-desorption method, and TGA characterization techniques were employed to investigate the morphology and structure characteristics. Then, thorough analysis of N doped ZnO/C-(600 and 800), adsorption capacity to remove Remazol brilliant blue reactive (RBBR) dye from aqueous phase was conducted. At room temperature, the porous N doped ZnO/C with high surface area attained a maximum adsorption capacity about 49.3 mg/g and demonstrated a strong adsorption capacity toward RBBR dye. The insights of kinetic, thermodynamic and adsorption isotherm studies of the as-demonstrated samples open up more discussion for MOFs-derived carbon adsorbents for wastewater treatment. Adsorption ; Doping ; Nanoparticle ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Optoelectronics Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Graphene and Nanomaterials Applications
Authors: Giulia Rando | Silvia Sfameni | Marco Milone | Alessio Mezzi | Marco Brucale | Anna Notti | Maria Rosaria Plutino
Source: ChemSusChem (article, 2023-12-28)
Field: Chemistry — Inorganic Chemistry

Smart pillar[5]arene‐based PDMAEMA/PES beads for selective dye pollutants removal: design, synthesis, chemical‐physical characterization, and adsorption kinetic studies This article reports on the synthesis of an innovative smart polymer, P5-QPDMAEMA, opportunely developed with the aim of combining the responsiveness of PDMAEMA polymer and the host-guest properties of covalently linked pillar[5]arenes. Thanks to a traditional Non-Induced Phase Separation (NIPS) process performed at various coagulation pH, the blending of P5-QPDMAEMA with polyethersulfone gave rise to the formation of functional beads for the removal of organic dyes in water. Adsorption tests are carried out on all the produced blend-based beads by employing two representative dyes, the cationic methylene blue (MB), and the anionic methyl orange (MO). In particular, the P5-QPDMAEMA based beads, prepared at acidic pH, featured the best MO removal rate (i. e., 91.3 % after 150 minutes starting from a 20 mg ⋅ L<sup>-1</sup> solution) and a high selectivity towards the removal of the selected anionic dye. Based on the adsorption kinetics and isotherm calculations, the pseudo-first order and Freundlich models were shown to be the most suitable to describe the MO adsorption behavior, achieving a maximum adsorption capacity of 21.54 mg ⋅ g<sup>-1</sup>. Furthermore, zwitterionic beads are obtained by a post-functionalization of the PDMAEMA and the P5-QPDMAEMA based beads, to test their removal capability towards both anionic and cationic dyes, as shown. Cationic polymerization ; Adsorption ; Chemistry ; Freundlich equation ; Methylene blue ; Methyl orange ; Polymer ; Selectivity ; Chemical engineering ; Polymer chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes ; Covalent Organic Framework Applications
Authors: Murali Uddagiri | Oleg Shchyglo | Ingo Steinbach | Marvin Tegeler
Source: Progress in Additive Manufacturing (article, 2023-10-24)
Field: Materials Science — Materials Chemistry

Solidification of the Ni-based superalloy CMSX-4 simulated with full complexity in 3-dimensions Abstract In this work, we present phase-field (PF) simulations directly coupled to thermodynamic and kinetic databases in three dimensions. The direct coupling allows consideration of the full alloy complexity of the CMSX-4 superalloy over a large range of temperatures. The simulation conditions are chosen for additive manufacturing utilizing Electron Beam Melting (EBM). Transformation of interdendritic liquid into eutectic $$\gamma '$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msup> <mml:mi>γ</mml:mi> <mml:mo>′</mml:mo> </mml:msup> </mml:math> is considered. The simulation results confirm the unique segregation behavior of all the alloying elements. It is demonstrated that the treatment of the full complexity of alloy composition is superior to all approximations with quasi-binary or -ternary approximation and justifies the significantly increased computational effort. Our results demonstrate that multi-component simulations must become a standard for phase-field applications to real material systems. Eutectic system ; Superalloy ; Materials science ; Ternary operation ; Alloy ; Coupling (piping) ; Thermodynamics ; Phase (matter) ; Field (mathematics) ; Work (physics) ; Metallurgy ; Algorithm ; Computer science ; Mathematics ; Physics Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; High Temperature Alloys and Creep
Authors: Fengxian Liu | A.C.F. Cocks | Edmund Tarleton
Source: Journal of the Mechanics and Physics of Solids (article, 2023-04-25)
Field: Materials Science — Materials Chemistry

Dislocation climb driven by lattice diffusion and core diffusion Diffusion of material has a crucial influence on dislocation motion, particularly at elevated temperatures. It is generally believed that, in a single crystal, lattice diffusion prevails when the temperature is high and core diffusion dominates at relatively low temperatures. Due to the complexity of modeling the coupling between core and lattice diffusion, a given physical problem is often simplified into two extremes where only one of the two diffusion regimes is considered. However, a quantitative definition of the conditions under which each of the diffusion mechanisms is dominant is still lacking. In the present work, we employ a variational principle for the analysis of microstructure evolution; we demonstrated how finite element (FE) based analysis can be developed from it, in which the competition and synergy between core diffusion and lattice diffusion can be naturally taken into consideration. A dislocation climb model is further developed by incorporating the FE analysis into the nodal based three-dimensional dislocation dynamics framework, which also considers glide and cross-slip processes. A systematic study of the coalescence of prismatic dislocation loops (PDLs) at various conditions is conducted based on the proposed method; together with the analytical solutions of the motion of a circular PDL controlled by core and lattice diffusion, a diffusion mechanism map is constructed, which provides useful guidance on determining the dominant diffusion mechanism for given loop sizes, spacing, and temperature. The results show that, in a practical loop coarsening process, core diffusion provides a fast short circuit for local atomic rearrangement, so that it is dominant when loop size or the distance between loops is small, particularly at temperatures lower than 0.5Tm (Tm is the melting point of a given material). While, at high temperatures, when the distance between loops is large or when the loop size is large, lattice diffusion becomes more efficient. The present findings indicate that simultaneous consideration of both core and lattice diffusion is necessary to quantitatively understand the microstructure evolution for dislocation climb related physical processes, such as creep and post-irradiation annealing. Lattice diffusion coefficient ; Lattice (music) ; Dislocation ; Diffusion process ; Diffusion ; Climb ; Materials science ; Atomic diffusion ; Condensed matter physics ; Statistical physics ; Mechanics ; Physics ; Effective diffusion coefficient ; Thermodynamics ; Computer science Microstructure and mechanical properties ; High Temperature Alloys and Creep ; Nuclear Materials and Properties
Authors: Daniel Sanín-Villa | Oscar Danilo Montoya | Luis Fernando Grisales-Noreña
Source: Mathematics (article, 2023-03-09)
Field: Materials Science — Materials Chemistry

Material Property Characterization and Parameter Estimation of Thermoelectric Generator by Using a Master–Slave Strategy Based on Metaheuristics Techniques Thermoelectric generators (TEGs) have gained significant interest as a sustainable energy source, due to their ability to convert thermal energy into electrical energy through the Seebeck effect. However, the power output of TEGs is highly dependent on the thermoelectric material properties and operational conditions. Accurate modeling and parameter estimation are essential for optimizing and designing TEGs, as well as for integrating them into smart grids to meet fluctuating energy demands. This work examines the challenges of accurate modeling and parameter estimation of TEGs and explores various optimization metaheuristics techniques to find TEGs parameters in real applications from experimental conditions. The paper stresses the importance of determining the properties of TEGs with precision and using parameter estimation as a technique for determining the optimal values for parameters in a TEG mathematical model that represent the actual behavior of a thermoelectric module. This methodological approach can improve TEG performance and aid in efficient energy supply and demand management, thus reducing the reliance on traditional fossil fuel-based power generation. Thermoelectric generator ; Computer science ; Metaheuristic ; Thermoelectric effect ; Generator (circuit theory) ; Power (physics) ; Energy harvesting ; Electricity generation ; Automotive engineering ; Materials science ; Process engineering ; Algorithm Advanced Thermoelectric Materials and Devices ; Advanced Battery Technologies Research ; Electric Vehicles and Infrastructure
Authors: Pan Wu | Zhao Jun-xi | Xuelian Shen | Xiaoxia Liang | Changliang He | Lizi Yin | Funeng Xu | Haohuan Li | Huaqiao Tang
Source: Bioorganic Chemistry (review, 2023-01-04)
Field: Chemistry — Organic Chemistry

Research progress on the structure and biological diversities of 2-phenylindole derivatives in recent 20 years Indole test ; Drug discovery ; Chemistry ; Computational biology ; Biochemistry ; Biology Synthesis and Biological Evaluation ; Synthesis and biological activity ; Synthesis of heterocyclic compounds
Authors: Thomas F. Magnera | Paul I. Dron | Jared P. Bozzone | Milena Jovanović | Igor Rončević | Edward Tortorici | Wei Bu | Elisa M. Miller | Charles T. Rogers | Josef Michl
Source: Nature Communications (article, 2023-10-09)
Field: Materials Science — Materials Chemistry

Porphene and porphite as porphyrin analogs of graphene and graphite Two-dimensional materials have unusual properties and promise applications in nanoelectronics, spintronics, photonics, (electro)catalysis, separations, and elsewhere. Most are inorganic and their properties are difficult to tune. Here we report the preparation of Zn porphene, a member of the previously only hypothetical organic metalloporphene family. Similar to graphene, these also are fully conjugated two-dimensional polymers, but are composed of fused metalloporphyrin rings. Zn porphene is synthesized on water surface by two-dimensional oxidative polymerization of a Langmuir layer of Zn porphyrin with K<sub>2</sub>IrCl<sub>6</sub>, reminiscent of known one-dimensional polymerization of pyrroles. It is transferable to other substrates and bridges μm-sized pits. Contrary to previous theoretical predictions of metallic conductivity, it is a p-type semiconductor due to a predicted Peierls distortion of its unit cell from square to rectangular, analogous to the appearance of bond-length alternation in antiaromatic molecules. The observed reversible insertion of various metal ions, possibly carrying a fifth or sixth ligand, promises tunability and even patterning of circuits on an atomic canvas without removing any π centers from conjugation. Antiaromaticity ; Porphyrin ; Materials science ; Graphene ; Spintronics ; Polymerization ; Molecular wire ; Nanoelectronics ; Graphite ; Conjugated system ; Molecule ; Supramolecular chemistry ; Polymer ; Nanotechnology ; Semiconductor ; Chemical physics ; Crystallography ; Ferromagnetism ; Chemistry ; Aromaticity ; Photochemistry ; Optoelectronics ; Organic chemistry ; Condensed matter physics ; Physics ; Composite material Covalent Organic Framework Applications ; Graphene research and applications ; Advanced Photocatalysis Techniques
Authors: Weijin Wang | Jianzhong Liu | Li‐Cheng Yang | Song Song | Ning Jiao
Source: Angewandte Chemie International Edition (article, 2023-12-22)
Field: Chemistry — Organic Chemistry

A Catalytic Method to Activate Nitromethane by the Cooperation of Homo‐ and Heterogeneous Catalysis The achievement of directly activating and utilizing bulk small molecules has remained a longstanding objective in the field of chemical synthesis. The present work reports a catalytic activation method for bulk chemical nitromethane (MeNO<sub>2</sub> ). This method combines homogeneous Lewis acid with recyclable heterogeneous Brønsted acid catalysis, featuring practicality, sustainability, and low cost, thus solving the inherent drawbacks of previous Nef processes where stoichiometric reductants or activators were required. By combining the advantages of both homo- and heterogeneous catalysts, this chemistry may not only offer new opportunities for the further development of MeNO<sub>2</sub> as a nitrogen source for organic synthesis, but also promote the catalysis design in synthetic chemistry. Nitromethane ; Catalysis ; Chemistry ; Lewis acids and bases ; Homogeneous ; Heterogeneous catalysis ; Homogeneous catalysis ; Stoichiometry ; Combinatorial chemistry ; Molecule ; Organic chemistry ; Synergistic catalysis ; Green chemistry ; Nanotechnology ; Reaction mechanism ; Materials science Chemical Synthesis and Reactions ; Synthesis and Catalytic Reactions ; Asymmetric Hydrogenation and Catalysis