jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Elavarasi Chinnakannu | Mugundan Sankar | Senthilkumar Chandran | Keerthivasan Thamotharan | M. Srinivasan
Source: Research Square (preprint, 2023-10-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Crystal growth, Structural, Optical, Thermal, DFT and Z-scan analyses of Imidazolium Hydrogen Oxalate Crystal for Nonlinear Optical applications Monoclinic crystal system ; Crystallography ; Chemistry ; HOMO/LUMO ; Crystal (programming language) ; Antibonding molecular orbital ; Natural bond orbital ; Crystal structure ; Molecule ; Computational chemistry ; Density functional theory ; Electron ; Physics ; Atomic orbital ; Organic chemistry Nonlinear Optical Materials Research ; Crystal structures of chemical compounds ; Crystallography and molecular interactions
Authors: Buket Bezgin Çarbaş
Source: International Conference on Contemporary Academic Research (article, 2023-05-24)
Field: Materials Science — Polymers and Plastics

Conjugated Polymers for Photo-electrochromic Devices It is clear that the new generation smart windows will develop much more in the coming yearsand in this sense, new multifunctional materials will be used in this field. While the easy use of suchapplications makes people happy, on the other hand, it also highlights energy efficient housing andtransportation for humanity. There are some interesting parameters such as the control of daylight enteringor leaving smart windows, self-power supply, and display functionality. Among the various chromogeniccolor changes, electrochromic methods are the fastest and easiest to control. Electrochromic materials arehigh-performance materials that are preferred both in the scientific world and in technological devices withtheir interesting electrochemical and optical properties. These materials can be inorganic or organic based,such as transition metal oxides, viologen systems and conductive polymers. Among them, electrochromicconductive polymers attract more attention with their superior mechanical, electrochemical and opticalproperties in portable electronics. Moreover, the ease and low cost of the synthesis procedures, as well asits low power and performance superiority, further solidify its rise among other materials in this sense. Bymodifying the chemical structures of conductive electrochromic polymers (or monomers) as desired, sharpand vivid color changes can be observed even at room temperature. The development of new electrochromicpolymers can be with various modifications of the main chain, as well as side chain engineering,morphology control. Electrochromic properties of thin films of conductive polymers polymerized bychemical or electrochemical methods can be used in photo-electrochromic applications for informationstorage and various imaging purposes. In this study, it is desired to give information about conjugatedpolymers for self-powered electrochromic windows. Electrochromism ; Electrochromic devices ; Materials science ; Nanotechnology ; Conductive polymer ; Polymer ; Electrode ; Chemistry ; Composite material Transition Metal Oxide Nanomaterials ; Conducting polymers and applications
Authors: Ioannis Ioannidis | Ioannis Pashalidis | Michael Arkas
Source: Preprints.org (preprint, 2023-08-09)
Field: Chemistry — Inorganic Chemistry

Actinide ion (Americium-241 and Uranium-232) Interaction with Hybrid Silica-Hyperbranched Poly(ethylene imine) Nanoparticles and Xerogels The binding of actinide ions (Am(III) and U(VI)) in aqueous solutions by hybrid silica-hyperbranched poly(ethylene imine) nanoparticles (NP) and xerogels (XG) has been studied by means of batch experiments at different pH values (4, 7 and 9) under ambient atmospheric conditions. Both materials present relatively high removal efficiency at pH 4 and pH 7 (&amp;amp;gt; 70%) for Am(III) and U(VI). The lower removal efficiency for the nanoparticles is basically associated with the compact structure of the nanoparticles and the lower permeability and access to active amine groups compared to xerogels, and the negative charge of the radionuclide species formed under alkaline conditions (e.g. UO2(CO3)34- and Am(CO3)2-). Generally, the adsorption process is relatively slow due to the very low radionuclide concentrations used in the study and is basically governed by the actinide diffusion from the aqueous phase to the solid surface. On the other hand, the adsorption is favored with increasing temperature assuming that the reaction is endothermic and entropy-driven, which is associated with increasing randomness at the solid-liquid interphase upon actinide adsorption. To the best of our knowledge, this is the first study on hybrid silica-hyperbranched poly(ethylene imine) nanoparticle and xerogel materials used as adsorbents for americium and uranium at ultra-trace levels. Compared to other adsorbent materials used for binding americium and uranium ions, both materials show far higher binding efficiency. Xerogels could remove both actinides even from seawater by almost 90%, whereas nanoparticles could remove uranium by 80% and americium by 70%. The above, along with their simple derivatization to increase the selectivity towards a specific radionuclide and their easy processing to be included in separation technologies, could make these materials attractive candidates for the treatment of radionuclide/actinide contaminated water. Americium ; Adsorption ; Actinide ; Aqueous solution ; Chemistry ; Nanoparticle ; Uranium ; Inorganic chemistry ; Nuclear chemistry ; Chemical engineering ; Materials science ; Organic chemistry ; Nanotechnology Radioactive element chemistry and processing ; Covalent Organic Framework Applications ; Dendrimers and Hyperbranched Polymers
Authors: Zunaira Nasir | Arooj Fatima | R. Ali
Source: International Journal of Technology and Education Research (article, 2023-09-23)
Field: Chemistry — Organic Chemistry

Chemistry And Applications Of Nano Composites: An Update About Recent Developments Nano materials can be defined as materials possessing, at minimum one external dimension measuring 1-100nm. They include Nano particles, nano fibers, nano suspensions, nano emulsuions, quantum dots and nano composites. Nanocomposite is a multiphase solid material where one of the phases has one, two or three dimensions of less than 100 nanometers or structures having nano- scale repeat distance between the different phases that make up the material. Nano composites are of two types: polymer-based nanocomposites and non-polymer-based nanocomposites.Polymer nanocomposites (PNC) consist of a polymer or copolymer having nanoparticles or nanofillers dispersed in the polymer matrix.Non-polymer-based nanocomposites are also known as inorganic nanocomposites. They can be further classified into metal-based nanocomposites, ceramic-based nanocomposites, and ceramic-ceramic-based nanocomposites. Nano composites can be prepared by in situ polymerization, melt mixing, solution mixing, precipitation, sol-gel process and electrospinning. They can be characterized by scanning electron microscopy, transmission electron microscopy, X- ray diffraction, Fourier-transform infrared spectroscopy and thermogravimetric analysis. Nanocomposites have been growing with a speedy rate so as their large number of applications. In the next 10 years, the worldwide production will exceed 600,000 tons in the following regions: Superior strength fibers and films, UV protection gels, drug delivery systems, new fire-retardant materials, anti-corrosion barrier coatings, lubricant and stretch paints. Nano- ; Composite material ; Materials science ; Nanotechnology Nanomaterials for catalytic reactions ; Inorganic and Organometallic Chemistry ; Nanotechnology research and applications
Authors: Ayesha Kausar | Ishaq Ahmad
Source: Characterization and Application of Nanomaterials (article, 2023-12-26)
Field: Materials Science — Biomaterials

State-of-the-art of electrospun nanocomposite nanofibers and membranes with carbon nanoparticles—Prevailing progressions This state-of-the-art overview emphasizes electrospinning technique and resulting electrospun nanofibers and nanofibrous membranes. Consequently, the electrospinning method as well as the formation and features of the electrospun nanofiber/membrane nanomaterials have been described. Properties of the electrospun nanofibers have found to be enhanced several folds through the incorporation of carbon nanoparticles in the nanofibers. Important properties and utilizations of carbon nanocomposite electrospun nanofibers were seemed to be affected by nanoparticle amount and dispersal. Importantly, diameter, microstructure, and physical features (thermal, mechanical, conductive, etc.) of the nanofibers and resulting membranes can be affected by the nanofiller behavior. The high performance electrospun nanofibers have been used to form efficient nanocomposite nanofibrous membranes. Sequentially, the electrospun nanocomposite nanofibrous membranes have been applied in technical membrane applications. Nanocomposite ; Nanofiber ; Membrane ; Electrospinning ; Nanoparticle ; Carbon nanofiber ; Materials science ; Carbon Nanoparticles ; Nanotechnology ; Carbon fibers ; Chemical engineering ; Composite material ; Carbon nanotube ; Chemistry ; Polymer ; Engineering Electrospun Nanofibers in Biomedical Applications ; Carbon Nanotubes in Composites ; Graphene and Nanomaterials Applications
Authors: Monisha Kanjuchirayil | Remya Balakrishnan | Nirupama Madan | Nallaperumal Agasthialingom Pillai Meenakshi Sundary
Source: Journal of Polymer Science and Engineering (article, 2023-10-06)
Field: Materials Science — Polymers and Plastics

Synthesis and curing studies of blocked isocyanate based prepolymer Prepolymers containing isocyanates must be prevented from curing when exposed to moisture, which can be achieved by blocking the isocyanate groups with a suitable agent. The study carefully examines several blocking agents, including methyl ethyl ketoxime (MEKO), caprolactam, and phenol, and concludes that methyl ethyl ketoxime is the best choice. Spectroscopic and thermal analyses, as well as oven curing studies, are conducted with various blocking agents and isocyanate prepolymer to castor oil ratios, revealing MEKO to be the most effective blocking agent which gets unblocked at higher temperatures. Prepolymer ; Isocyanate ; Curing (chemistry) ; Chemistry ; Polymer chemistry ; Phenol ; Castor oil ; Polyurethane ; Organic chemistry Polymer Science and PVC ; Polymer composites and self-healing
Authors: Tushar Janardan Pawar | Karla Irazú Ventura-Hernández | Fernando Rafael Ramos-Morales | José Luís Olivares-Romero
Source: Preprints.org (preprint, 2023-10-12)
Field: Chemistry — Inorganic Chemistry

Chiral Hydroxamic Acids Ligands in Asymmetric Synthesis of Natural Products Chiral hydroxamic acid (HA) and bis-hydroxamic acid (BHA) ligands have made significant contributions to the field of asymmetric synthesis, particularly in the synthesis of natural products. These ligands possess unique molecular structures that allow for exceptional stereochemical control, leading to their widespread use in catalytic systems. This review highlights the advancements made in asymmetric synthesis using chiral hydroxamic acid and bis-hydroxamic acid ligands and their impact on the synthesis of complex natural products. The discussion encompasses their role in enantioselective C-C bond formation, the functionalization of C-H bonds, asymmetric transformations involving heteroatoms, and their application in the total synthesis of natural products. The versatility and efficiency of chiral hydroxamic acid ligands and bis-hydroxamic acid ligands make them invaluable tools for synthetic chemists working towards the efficient and selective synthesis of natural products. This review provides a comprehensive overview of their contributions, showcasing their potential to expand the boundaries of chemical synthesis and access the diverse array of natural product scaffolds. Hydroxamic acid ; Enantioselective synthesis ; Natural product ; Chemistry ; Combinatorial chemistry ; Total synthesis ; Stereochemistry ; Catalysis ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Asymmetric Synthesis and Catalysis ; Synthetic Organic Chemistry Methods
Authors: Matthew J. Andrews | Ambre Carpentier | Alexandra M. Z. Slawin | David B. Cordes | Stuart A. Macgregor | Allan J. B. Watson
Source: ChemRxiv (preprint, 2023-06-20)
Field: Chemistry — Organic Chemistry

Mechanism of Cu-catalyzed iododeboronation: A description of ligand-enabled transmetalation, disproportionation, and turnover in Cu-mediated oxidative coupling reactions We report a combined experimental and computational study of the mechanism of the Cu-catalyzed arylboronic acid iododeboronation reaction. A combination of structural and DFT analyses has allowed determination of the identity of the reaction pre-catalyst and the first complete description of the catalytic cycle. Key findings include a rationale for ligand stoichiometry related to key turnover events – the ligand facilitates transmetalation via H-bonding to an organoboron boronate generated in situ and ligand loss/gain is integral to the key oxidative events. These data provide a framework for understanding ligand effects on these key mechanistic processes, which underpin several classes of Cu-mediated oxidative coupling reactions. Transmetalation ; Disproportionation ; Catalytic cycle ; Ligand (biochemistry) ; Chemistry ; Catalysis ; Oxidative phosphorylation ; Oxidative addition ; Reductive elimination ; Combinatorial chemistry ; Mechanism (biology) ; Oxidative coupling of methane ; Photochemistry ; Computational chemistry ; Organic chemistry ; Receptor ; Biochemistry ; Physics Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Organoboron and organosilicon chemistry
Authors: Matthew J. Andrews | Ambre Carpentier | Alexandra M. Z. Slawin | David B. Cordes | Stuart A. Macgregor | Allan J. B. Watson
Source: ChemRxiv (preprint, 2023-06-21)
Field: Chemistry — Organic Chemistry

Mechanism of Cu-catalyzed iododeboronation: A description of ligand-enabled transmetalation, disproportionation, and turnover in Cu-mediated oxidative coupling reactions We report a combined experimental and computational study of the mechanism of the Cu-catalyzed arylboronic acid iododeboronation reaction. A combination of structural and DFT analyses has allowed determination of the identity of the reaction pre-catalyst and the first complete description of the catalytic cycle. Key findings include a rationale for ligand stoichiometry related to key turnover events – the ligand facilitates transmetalation via H-bonding to an organoboron boronate generated in situ and ligand loss/gain is integral to the key oxidative events. These data provide a framework for understanding ligand effects on these key mechanistic processes, which underpin several classes of Cu-mediated oxidative coupling reactions. Transmetalation ; Disproportionation ; Catalytic cycle ; Ligand (biochemistry) ; Chemistry ; Catalysis ; Oxidative phosphorylation ; Oxidative addition ; Combinatorial chemistry ; Reductive elimination ; Oxidative coupling of methane ; Mechanism (biology) ; Photochemistry ; Computational chemistry ; Organic chemistry ; Biochemistry ; Receptor ; Physics Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Organoboron and organosilicon chemistry
Authors: Olivier Bardagot | Pablo Durand | Shubhradip Guchait | Gonzague Rebetez | Priscila Cavassin | Julien Réhault | Martin Brinkmann | Nicolas Leclerc | Natalie Banerji
Source: Research Square (preprint, 2023-08-18)
Field: Materials Science — Polymers and Plastics

Ultra-high µC* beyond 10 000 F cm-1 V-1 s-1 in organic electrochemical transistors Transistor ; Electrochemistry ; Materials science ; Optoelectronics ; Nanotechnology ; Engineering physics ; Electrical engineering ; Physics ; Chemistry ; Electrode ; Engineering ; Voltage ; Physical chemistry Conducting polymers and applications ; Analytical Chemistry and Sensors ; Organic Electronics and Photovoltaics
Authors: Ifeanyi Michael Smarte Anekwe | Bilainu Oboirien | Yusuf Makarfi Isa
Source: E3S Web of Conferences (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Selective Production of Gasoline Fuel Blendstock from Methanol using a Metal-doped HZSM-5 Zeolite Catalyst The increasing demand for substitutes for petroleum has become a global concern due to the looming petroleum crisis and the need to reduce carbon dioxide emissions. This study seeks a viable approach for converting methanol into petrochemicals and fuel-range hydrocarbons. A ZSM-5 zeolite catalyst was synthesised and modified with 0.5 wt% transition metals (Co and Ni) to improve selectivity towards the desired liquid product (gasoline) in the methanol-to-hydrocarbon (MTH) conversion. The synthesised catalyst was characterised using various techniques. The catalysts were further evaluated for methanol conversion into fuels and petrochemicals (BTX) under varying weight hourly space velocity (WHSV) (7 and 12 h -1 ) at 350 o C. Results showed that the synthesised catalyst exhibited characteristic features of a typical MFI framework of a zeolite catalyst. The catalyst evaluation results revealed that changes in operating conditions affected product distribution. A WHSV of 12 h-¹ favoured the production of gasoline range hydrocarbons (C 5 -C 12 ) with a yield of over 80 % for all catalysts. In addition, C 12 + hydrocarbons were produced with a selectivity of 12.6 %, 0.7 % and 7.5 % for Ni-doped, Co-doped and HZSM-5 catalysts, respectively. In particular, the Co-doped catalyst showed a 7.1 % higher BTX yield under these specific operating conditions (12 h -1 and 350 o C). Compared to 7 h -1 , increasing the WHSV to 12 h -1 favoured the production of liquid hydrocarbons. Incorporating a small amount of transition metal into the parent catalyst improved the selectivity of the target products and overall liquid hydrocarbon yield. The results concluded that the synthesised catalyst is promising for the MTH process, and catalytic performance can be enhanced by metal modification and optimising reaction conditions to improve biofuel production. Catalysis ; Petrochemical ; Methanol ; Zeolite ; Gasoline ; Space velocity ; Selectivity ; Product distribution ; Hydrocarbon ; Chemistry ; Chemical engineering ; Materials science ; Inorganic chemistry ; Organic chemistry Zeolite Catalysis and Synthesis ; Catalysis and Hydrodesulfurization Studies ; Catalysis for Biomass Conversion
Authors: Waly Diallo | Boucar Diouf | Bougar Sarr | Mouhamadou Sembéne Boye | Pechev Stanislav Pavlov | François Michaud
Source: Mediterranean Journal of Chemistry (article, 2023-01-04)
Field: Chemistry — Physical and Theoretical Chemistry

Crystal structure of cyclohexylammonium hydrogen maleate salt hemi-hydrated &lt;p&gt;The compound CyNH&lt;sub&gt;3&lt;/sub&gt;[HOOC(CH)&lt;sub&gt;2&lt;/sub&gt;COO]·H&lt;sub&gt;2&lt;/sub&gt;O has been obtained using one pot-synthesis process by mixing, in methanol, HOOC(CH)&lt;sub&gt;2&lt;/sub&gt;COOH, CyNH&lt;sub&gt;2&lt;/sub&gt; and SnPh&lt;sub&gt;3&lt;/sub&gt;Cl in a 1:1:1 molar ratio. X-ray diffraction analysis of the compound reveals that in the crystal structure, hydrogen maleate [HOOC(CH)&lt;sub&gt;2&lt;/sub&gt;COO]&lt;sup&gt;-&lt;/sup&gt; in cis configuration interacts with [CyNH&lt;sub&gt;3&lt;/sub&gt;]&lt;sup&gt;+&lt;/sup&gt; cations and water molecules to generate an R&lt;sub&gt;6&lt;/sub&gt;&lt;sup&gt;6&lt;/sup&gt;(22) ring. The interconnections of the rings via simple (N–H··O and O–H··O) and bifurcated (N–H···(O, O)) hydrogen bonds give rise to a 2D supramolecular structure.&lt;/p&gt; Chemistry ; Crystallography ; Hydrogen bond ; Crystal structure ; Molecule ; Methanol ; Hydrogen ; Stereochemistry ; Organic chemistry Crystallography and molecular interactions ; Crystal structures of chemical compounds ; Fluorine in Organic Chemistry
Authors: Stanislav K. Petrovskii | Elena V. Grachova | Kirill Yu. Monakhov
Source: ChemRxiv (preprint, 2023-12-05)
Field: Materials Science — Materials Chemistry

Bioorthogonal Chemistry of Polyoxometalates – Challenges and Prospects Bioorthogonal chemistry enabled scientists to carry out controlled chemical processes in high yields in vivo while minimizing hazardous effects. Its extension to the field of polyoxometalates (POMs) could open up new possibilities and new applications in molecular electronics, sensing and catalysis, including inside living cells. However, this comes with many challenges that need to be addressed to effectively implement and exploit bioorthogonal reactions in the chemistry of POMs. In particular, how to protect POMs from the biological environment but make their reactivity selective towards specific bioorthogonal tags (and thereby reduce their toxicity), as well as which bioorthogonal chemistry protocols are suitable for POMs and how reactions can be carried out are questions that we are exploring herein. This Perspective conceptualizes and discusses advances in the supramolecular chemistry of POMs, their click chemistry, and POM-based surface engineering to develop innovative bioorthogonal approaches tailored to POMs and improve POM biological tolerance. Bioorthogonal chemistry ; Chemistry ; Nanotechnology ; Combinatorial chemistry ; Click chemistry ; Computer science ; Materials science Polyoxometalates: Synthesis and Applications ; Click Chemistry and Applications ; biodegradable polymer synthesis and properties
Authors: Zainab Naeem | Tayyaba Rana | Sumiyya Javaid
Source: Currents in pharmaceutical research (review, 2023-06-28)
Field: Materials Science — Materials Chemistry

Evaluating Frontiers in Nanotechnology: A Review of Novel Nanoparticle Technology in Drug Delivery Systems (DDS) Nanotechnology is a groundbreaking field that manipulates materials at the nanoscale, enabling unprecedented control over their properties. In medicine, nanoparticles enable targeted drug delivery and precise diagnostics. In electronics, they contribute to miniaturized devices and high-performance sensors. Additionally, nanoparticles also encompass their role in environmental remediation techniques. The current review article aims to provide a comprehensive and updated overview of recent developments in nanotechnology by highlighting the key advancements, novel applications, and future directions. Moreover, this article also contributes to the current understanding and impact of nanotechnology on multiple sectors by providing valuable insights for future researchers. For this purpose, different preparation methods can be used to prepare nanoparticles and offer various advantages due to their varying size, as they can cross the blood- brain barrier and skin, they are used in cosmetics, and they have many applications in drug therapy and diagnostics. Nanotechnology ; Drug delivery ; Nanoparticle ; Materials science ; Engineering Nanoparticles: synthesis and applications ; Nanomaterials for catalytic reactions ; Nanotechnology research and applications