jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: João Nogueira | Andrei V. Kovalevsky | Ana L. Daniel‐da‐Silva
Source: Biomass Conversion and Biorefinery (article, 2024-09-12)
Field: Chemistry — Organic Chemistry

Green synthesis of carbon nanomaterials from Chondrus crispus and Palmaria palmata algae biomass for ciprofloxacin and malachite green uptake from water Abstract Carbon-based nanomaterials were prepared using a simple microwave-assisted hydrothermal carbonization method, with Chondrus crispus and Palmaria palmata algae as a sustainable feedstock. These materials were thoroughly characterized by FTIR spectroscopy, elemental microanalysis, and XPS analysis. The resulting hydrochars effectively removed ciprofloxacin (CIP), an antibiotic, and malachite green (MG), an organic dye, both of which are pollutants posing threats to ecosystems and public health. The hydrochar derived from Chondrus crispus (HC-Cho-MW) demonstrated superior performance, following a cooperative adsorption process well-described by the Dubinin–Radushkevich isotherm. It exhibited maximum adsorption capacities of 350 mg.g −1 for CIP and 136 mg.g −1 for MG, at 25ºC and pH 6. These values surpass those of previously reported hydrochars and are competitive with certain activated carbons. The pseudo-second-order model provided the best fit for the kinetic data, with film diffusion predominant at specific intervals. The adsorption of CIP and MG was exothermic and entropically favorable for both hydrochars. The small ΔH values (-9.85 to -23.26 kJ.mol −1 ) suggest that physisorption predominantly governed the overall adsorption mechanism, although electrostatic interactions may also contribute. The hydrochars could be regenerated and reused to remove CIP and MG over three consecutive cycles. These results highlight the potential of using renewable and readily available algae biomass as a precursor for sorbents to remove pollutants from environmental water. This approach utilizes highly efficient microwave heating and avoids costly activation processes. Malachite green ; Green algae ; Biomass (ecology) ; Algae ; Chemistry ; Botany ; Environmental chemistry ; Biology ; Ecology ; Organic chemistry ; Adsorption Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Electrochemical sensors and biosensors
Authors: Muhammad Tariq Aziz | Waqas Amber Gill | Muhammad Kaleem Khosa | Saba Jamil | Muhammad Ramzan Saeed Ashraf Janjua
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Adsorption of molecular hydrogen (H <sub>2</sub> ) on a fullerene (C <sub>60</sub> ) surface: insights from density functional theory and molecular dynamics simulation Understanding the adsorption behavior of molecular hydrogen (H<sub>2</sub>) on solid surfaces is essential for a variety of technological applications, including hydrogen storage and catalysis. We examined the adsorption of H<sub>2</sub> (∼2800 configurations) molecules on the surface of fullerene (C<sub>60</sub>) using a combined approach of density functional theory (DFT) and molecular dynamics (MD) simulations with an improved Lennard-Jones (ILJ) potential force field. First, we determined the adsorption energies and geometries of H<sub>2</sub> on the C<sub>60</sub> surface using DFT calculations. Calculations of the electronic structure help elucidate underlying mechanisms administrating the adsorption process by revealing how H<sub>2</sub> molecules interact with the C<sub>60</sub> surface. In addition, molecular dynamics simulations were performed to examine the dynamic behavior of H<sub>2</sub> molecules on the C<sub>60</sub> surface. We accurately depicted the intermolecular interactions between H<sub>2</sub> and C<sub>60</sub>, as well as the collective behavior of adsorbed H<sub>2</sub> molecules, using an ILJ potential force field. Our findings indicate that H<sub>2</sub> molecules exhibit robust physisorption on the C<sub>60</sub> surface, forming stable adsorption structures with favorable adsorption energies. Calculated adsorption energies and binding sites are useful for designing efficient hydrogen storage materials and comprehending the nature of hydrogen's interactions with carbon-based nanostructures. This research provides a comprehensive understanding of H<sub>2</sub> adsorption on the C<sub>60</sub> surface by combining the theoretical framework of DFT calculations with the dynamical perspective of MD simulations. The outcomes of the present research provide new insights into the fields of hydrogen storage and carbon-based nanomaterials, facilitating the development of efficient hydrogen storage systems and advancing the use of molecular hydrogen in a variety of applications. Fullerene ; Molecular dynamics ; Adsorption ; Hydrogen molecule ; Density functional theory ; Chemical physics ; Hydrogen ; Computational chemistry ; Hydrogen bond ; Materials science ; Physical chemistry ; Chemistry ; Molecule ; Organic chemistry Fullerene Chemistry and Applications ; Advanced Chemical Physics Studies ; Boron and Carbon Nanomaterials Research
Authors: Bjarne Kreitz | Gabriel S. Gusmão | Dingqi Nai | Sushree Jagriti Sahoo | Andrew A. Peterson | David H. Bross | C. Franklin Goldsmith | Andrew J. Medford
Source: Chemical Society Reviews (review, 2024-11-29)
Field: Materials Science — Materials Chemistry

Unifying thermochemistry concepts in computational heterogeneous catalysis Thermophysical properties of adsorbates and gas-phase species define the free energy landscape of heterogeneously catalyzed processes and are pivotal for an atomistic understanding of the catalyst performance. These thermophysical properties, such as the free energy or the enthalpy, are typically derived from density functional theory (DFT) calculations. Enthalpies are species-interdependent properties that are only meaningful when referenced to other species. The widespread use of DFT has led to a proliferation of new energetic data in the literature and databases. However, there is a lack of consistency in how DFT data is referenced and how the associated enthalpies or free energies are stored and reported, leading to challenges in reproducing or utilizing the results of prior work. Additionally, DFT suffers from exchange-correlation errors that often require corrections to align the data with other global thermochemical networks, which are not always clearly documented or explained. In this review, we introduce a set of consistent terminology and definitions, review existing approaches, and unify the techniques using the framework of linear algebra. This set of terminology and tools facilitates the correction and alignment of energies between different data formats and sources, promoting the sharing and reuse of <i>ab initio</i> data. Standardization of thermochemistry concepts in computational heterogeneous catalysis reduces computational cost and enhances fundamental understanding of catalytic processes, which will accelerate the computational design of optimally performing catalysts. Thermochemistry ; Catalysis ; Gas phase ; Heterogeneous catalysis ; Chemistry ; Computational chemistry ; Thermodynamics ; Nanotechnology ; Chemical physics ; Materials science ; Physical chemistry ; Physics ; Organic chemistry Machine Learning in Materials Science ; nanoparticles nucleation surface interactions ; Advanced Chemical Physics Studies
Authors: Xiaoyu Wu | Jianwen Jiang
Source: Chemical Science (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Precision-engineered metal–organic frameworks: fine-tuning reverse topological structure prediction and design Digital discoveries of metal-organic frameworks (MOFs) have been significantly advanced by the reverse topological approach (RTA). The node-and-linker assembly strategy allows predictable reticulations predefined by <i>in silico</i> coordination templates; however, reticular equivalents lead to substantial combinatorial explosion due to the infinite design space of building units (BUs). Here, we develop a fine-tuned RTA for the structure prediction of MOFs by integrating precise topological constraints and leveraging reticular chemistry, thus transcending traditional exhaustive trial-and-error assembly. From an extensive array of chemically realistic BUs, we subsequently design a database of 94 823 precision-engineered MOFs (PE-MOFs) and further optimize their structures. The PE-MOFs are assessed for post-combustion CO<sub>2</sub> capture in the presence of H<sub>2</sub>O and top-performing candidates are identified by integrating three stability criteria (activation, water and thermal stabilities). This study highlights the potential of synergizing PE with the RTA to enhance efficiency and precision for computational design of MOFs and beyond. Topology (electrical circuits) ; Metal-organic framework ; Materials science ; Metal ; Nanotechnology ; Engineering ; Chemistry ; Electrical engineering ; Organic chemistry ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Machine Learning in Materials Science
Authors: Nasim Golestannezhad | Adeleh Divsalar | Farideh Badalkhani‐Khamseh | Milad Rasouli | Arefeh Seyedarabi | Behafarid Ghalandari | Xianting Ding | Fatemeh Goli | Sander Bekeschus | Ali Movahedi | Mahboube Eslami Moghadam
Source: Journal of Materials Science Materials in Medicine (article, 2024-01-11)
Field: Materials Science — Materials Chemistry

Oxali-palladium nanoparticle synthesis, characterization, protein binding, and apoptosis induction in colorectal cancer cells This paper focuses on the synthesis of nano-oxali-palladium coated with turmeric extract (PdNPs) using a green chemistry technique based on the reduction in the Pd (II) complex by phytochemicals inherent in turmeric extract. PdNPs were examined and characterized using Field Emission Scanning Electron Microscopy (FESEM), Dynamic Light Scattering (DLS), Fourier Transform Infrared (FTIR), and Atomic Force Microscopy (AFM). Using different spectroscopic and molecular dynamics simulations, a protein-binding analysis of the produced nanoparticle was conducted by observing its interaction with human serum albumin (HSA). Lastly, the cytotoxic effects and apoptotic processes of PdNPs were studied against the HCT116 human colorectal cell line using the MTT assay and flow cytometry tests. According to the findings, PdNPs with spherical and homogenous morphology and a size smaller than 100 nm were generated. In addition, they can induce apoptosis in colorectal cancer cells in a dose-dependent manner with a lower Cc<sub>50</sub> (78 µL) than cisplatin and free oxali-palladium against HCT116 cells. The thermodynamic characteristics of protein binding of nanoparticles with HSA demonstrated that PdNPs had a great capacity for quenching and interacting with HSA through hydrophobic forces. In addition, molecular dynamics simulations revealed that free oxali-palladium and PdNP attach to the same area of HSA via non-covalent interactions. It is conceivable to indicate that the synthesized PdNPs are a potential candidate for the construction of novel, nature-based anticancer treatments with fewer side effects and a high level of eco-friendliness. Dynamic light scattering ; Palladium ; Flow cytometry ; Materials science ; Human serum albumin ; Fourier transform infrared spectroscopy ; MTT assay ; Apoptosis ; Peptide ; Nanoparticle ; Biophysics ; Cisplatin ; Quenching (fluorescence) ; Nanotechnology ; Fluorescence ; Chemistry ; Biochemistry ; Chemical engineering ; Biology ; Molecular biology Nanoparticles: synthesis and applications ; Curcumin's Biomedical Applications ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: M. M. El‐Desoky | Amany E. Harby | Ahmed E. Hannora | A. M. Ali
Source: Applied Physics A (article, 2024-10-08)
Field: Materials Science — Polymers and Plastics

Nanocrystalization effects on the structural, electrical and thermoelectric properties of 10KNbO3-10Fe2O3-50B2O3-30V2O5 glass for non-volatile electronic-memory devices Abstract The composition: 10KNbO 3 -10Fe 2 O 3 -50B 2 O 3 -30V 2 O 5 (in mol%) is produced using the conventional melt quenching method and their corresponding glass–ceramic nanocomposites were studied. The structural properties of the as-quenched sample and its heat-treated samples were investigated using X-ray diffraction and differential thermal analysis. Density (ρ) was found to decrease with increasing average nanocrystallite size as the molar volume increases. Studies on thermoelectric power have been carried out. The glass–ceramic nanocomposite after 2 h of heating exhibits significant improvement of electrical conductivity. The activation energy (W), polaron radius (r p ) and other parameters have been estimated in the non-adiabatic region. The current–voltage (I–V) curve of each sample was measured. A temporal analysis of current &amp; voltage in nonlinear I–V curves show pinched hysteresis loop, which is the memristor’s fingerprint. The glass–ceramic nanocomposite after 2 h of heating exhibits a large switching window. The results of the study enable us to predict that they will be helpful for future applications of non-volatile electronic-memory devices. Materials science ; Thermoelectric effect ; Engineering physics ; Optoelectronics ; Nanotechnology ; Composite material ; Thermodynamics ; Physics Transition Metal Oxide Nanomaterials ; Glass properties and applications ; Pigment Synthesis and Properties
Authors: Molly E. Keal | Neil V. Rees
Source: Current Opinion in Electrochemistry (article, 2024-04-24)
Field: Chemistry — Electrochemistry

Recent advances in nanomaterial fabrication and electrocatalysis applications of single-entity nano-impact electrochemistry Within single-entity electrochemistry (SEE), the subfield of nanoimpact electrochemistry (NIE) has rapidly expanded in recent years with advances in electrocatalysis and nanomaterial fabrication applications. In particular, recent developments concerning the hydrogen evolution reaction and the oxygen evolution reaction will be discussed as two reactions integral to water splitting for hydrogen production. Moreover, the application of NIE in electrocatalyst fabrication methods will be discussed with a focus on metal deposition onto nonmetallic nanoparticles and bimetallic nanoparticles. Electrocatalyst ; Nanotechnology ; Nanomaterials ; Nano- ; Materials science ; Fabrication ; Electrochemistry ; Chemistry ; Medicine ; Electrode ; Composite material Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Corneliu Doroftei
Source: Nanomaterials (article, 2024-03-14)
Field: Materials Science — Materials Chemistry

Nanocrystalline FeMnO3 Powder as Catalyst for Combustion of Volatile Organic Compounds The paper shows the obtaining of nanocrystalline iron manganite (FeMnO<sub>3</sub>) powders and their investigation in terms of catalytic properties for a series of volatile organic compounds. The catalyst properties were tested in the catalytic combustion of air-diluted vapors of ethanol, methanol, toluene and xylene at moderate temperatures (50-550 °C). Catalytic combustion of the alcohols starts at temperatures between 180 °C and 230 °C. In the case of ethanol vapors, the conversion starts at 230 °C and increases rapidly reaching a value of around 97% at 300 °C. For temperatures higher than 300 °C, the degree of conversion is kept at the same value. In the case of methanol vapors, the conversion starts at a slightly lower temperature (180 °C), and the degree of conversion reaches the value of 97% at a higher temperature (440 °C) than in the case of ethanol, and it also remains constant as the temperature increases. Catalytic combustion of the hydrocarbons starts at lower temperatures (around 50 °C), the degree of conversion is generally lower, and it increases proportionally with the temperature, with the exception of toluene, which shows an intermediate behavior, reaching values of over 97% at 430 °C. The studied iron manganite can be recommended to achieve catalysts that operate at moderate temperatures for the combustion of some alcohols and, especially, ethanol. The performance of this catalyst with regard to ethanol is close to that of a catalyst that uses noble metals in its composition. Catalysis ; Methanol ; Catalytic combustion ; Toluene ; Nanocrystalline material ; Combustion ; Chemistry ; Inorganic chemistry ; Oxygenate ; Chemical engineering ; Ethanol ; Degree (music) ; Materials science ; Organic chemistry ; Nanotechnology Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Thermal and Kinetic Analysis
Authors: Ganapathi Bharathi | Seongin Hong
Source: Materials (review, 2024-12-30)
Field: Materials Science — Materials Chemistry

Prospects of Band Structure Engineering in MXenes for Active Switching MXetronics: Computational Insights and Experimental Approaches MXenes, two-dimensional (2D) transition metal carbides and nitrides, have shown promise in a variety of applications. The use of MXenes in active electronic devices is restricted to electrode materials due to their metallic nature. However, MXenes can be modified to be semiconducting and can be used for next-generation channel materials. The inherent metallic characteristics of pristine M<sub>n+1</sub>X<sub>n</sub>-structured MXene can be tuned to semiconducting by (i) functionalizing MXenes with different moieties, (ii) applying external strain, and (iii) varying the composition. These strategies effectively modify the metallic electronic structure of MXene into a semiconducting one. This review focuses on the potential of tuning the electronic band structure of MXenes by surface functionalization, strain engineering, and compositional variation. The computational and experimental approaches to tuning the electronic band structure using these strategies are discussed in detail. In addition, the experimental methods which can be used to prepare semiconducting MXenes are described. MXenes ; Materials science ; Computer science ; Engineering physics ; Engineering ; Nanotechnology MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Memory and Neural Computing
Authors: D. Fischer | Dejan Zagorac | Kathrin Küster | J. Christian Schön
Source: Coatings (article, 2024-12-13)
Field: Materials Science — Materials Chemistry

Synthesis of Two Structurally Different MgO Films Containing Dioxygen Species: Dioxygen Embedded at Grain Boundaries, and as Components of a Superfilled Rock Salt Structure Magnesium oxide films prepared as monolayer, amorphous, and epitaxial films have different properties such as semiconducting, ferromagnetic, and dielectric behavior, respectively. Understanding the variation in these properties requires detailed information about the atomic structure of the different MgO films. In the present study, one important synthesis method, ballistic deposition, is studied, and the influence of the deposition temperature on the resulting atomic structure of the films is analyzed in detail, employing XRD, SEM, EDX, XPS, and Raman scattering. At −190 °C, compact, light-yellow films are obtained, which consist of small crystallites adopting the rock salt structure with an excess of oxygen at the grain boundaries. However, at 25 °C, nearly stoichiometric, white, columnar films exhibiting a superfilled rock salt structure are grown. In the first case, dioxygen species are formed by connecting the oxygen shells of adjacent small crystalline grains, and in the second case such species appear due to the partial occupation of tetrahedral sites in the rock salt structure. These observations should open new prospects of fine-tuning the properties of MgO films and enhance the performance of devices employing such films. Salt (chemistry) ; Grain boundary ; Oxygen ; Materials science ; Chemistry ; Mineralogy ; Chemical engineering ; Crystallography ; Microstructure ; Organic chemistry ; Engineering Magnesium Oxide Properties and Applications ; Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials
Authors: Mohammad Rusydi Fatahillah | Reza Monjezi | Yi Ouyang | Joris Thybaut | Dirk Poelman | Geraldine J. Heynderickx
Source: Industrial & Engineering Chemistry Research (article, 2024-02-07)
Field: Materials Science — Materials Chemistry

Computational Fluid Dynamics Simulation of a High-Throughput Catalytic Fixed-Bed Reactor for Total Oxidation of Methane This paper presents a two-dimensional computational fluid dynamics (CFD) study to investigate the performance of our high-throughput fixed-bed reactor used for the total oxidation of diluted volatile organic compounds (VOCs) in a continuous gas stream. The CFD model, based on a porous medium and a power-law kinetic model, is validated by comparing the calculated and experimentally determined conversion of methane, the selected VOC, over the β-cyclodextrin-Cu/hydroxyapatite catalyst for different operating conditions. The CFD model captures the effect of varying partial pressures of methane and oxygen on the methane conversion at various space times and temperatures. Overall, the simulation results qualitatively agree with experimental data within an average deviation of 17%. Analysis of the flow field, calculated using CFD, suggests that the reactor behavior resembles that of an ideal plug-flow reactor. The findings set out the lines for creating a simplified one-dimensional model of the high-throughput reactor in future research. Computational fluid dynamics ; Methane ; Partial oxidation ; Plug flow ; Space velocity ; Chemistry ; Throughput ; Plug flow reactor model ; Catalysis ; Porosity ; Mechanics ; Materials science ; Continuous stirred-tank reactor ; Thermodynamics ; Process engineering ; Environmental science ; Computer science ; Physical chemistry ; Selectivity ; Physics ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Carbon Dioxide Capture Technologies
Authors: Lili Zhang | Dai‐Ming Tang | Chang Liu
Source: Small (review, 2024-09-25)
Field: Materials Science — Materials Chemistry

Growth Mechanism of Carbon Nanotubes Revealed by in situ Transmission Electron Microscopy Elucidating the growth mechanism of carbon nanotubes (CNTs) is critical to obtaining CNTs with desired structures and tailored properties for their practical applications. With atomic resolution imaging, in situ transmission electron microscopy (TEM) has been a key technique to reveal the microstructure and dynamics of CNTs in real time. In this review, recent advances in the development of in situ TEM with different types of environmental reactors will be introduced. The catalytic growth mechanisms of CNTs revealed by in situ TEM under realistic conditions are discussed from fundamental thermodynamics and kinetics to the detailed nucleation, growth, and termination mechanisms, including the state and phase of active catalysts, interfacial connections between catalyst and growing CNTs, and catalyst-related growth kinetics of CNTs. Great progresses have been made on how a CNT nucleates, grows and terminates, focusing on the interface dynamics and kinetic fluctuations. Finally, challenges and future directions for understanding the atomic dynamics under the real growth conditions are proposed. It is expected that breakthroughs in the fundamental growth mechanisms will pave the way to the ultimate goal of designing and controlling the atomic structures of CNTs for their applications in various devices. Nucleation ; Carbon nanotube ; Nanotechnology ; Materials science ; Transmission electron microscopy ; In situ ; Catalysis ; Kinetics ; Mechanism (biology) ; High-resolution transmission electron microscopy ; Microstructure ; Phase (matter) ; Chemical physics ; Chemistry ; Composite material Carbon Nanotubes in Composites ; Graphene research and applications ; Chemical and Physical Properties of Materials