jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Thirukumaran Periyasamy | Shakila Parveen Asrafali | Seong‐Cheol Kim
Source: Polymers (article, 2023-03-21)
Field: Materials Science — Materials Chemistry

Heteroatom-Enhanced Porous Carbon Materials Based on Polybenzoxazine for Supercapacitor Electrodes and CO2 Capture Through a solution method utilizing benzoxazine chemistry, heteroatoms containing porous carbons (HCPCs) were synthesized from melamine, eugenol and formaldehyde, followed by carbonization in a nitrogen atmosphere and chemical activation with KOH at three different activation temperatures, 700, 800 and 900 °C. The introduction of melamine and eugenol to the monomer produced structurally bonded nitrogen and oxygen in porous carbons. Changing the calcination temperature can alter the doping level of heteroatoms and the particle size. These carbon materials exhibit large pore size distributions, tunable pore structure, high nitrogen and oxygen contents and high surface areas, which make them suitable for use as electrode materials in supercapacitors. As a result of activating at 800 °C, the sample HCPC-800 exhibits a high specific surface area of 984 m<sup>2</sup>/g, high oxygen and nitrogen content (3.64-6.26 wt.% and 10.61-13.65 wt.%), hierarchical pore structure, high degree of graphitization and good electrical conductivity. An outstanding rate capability is also demonstrated, as well as incredible longevity, retaining the capacitance up to 83% even after 5000 cycles in a solution containing 1 M H<sub>2</sub>SO<sub>4</sub>. Moreover, the activated porous carbon containing nitrogen exhibits a CO<sub>2</sub> adsorption capacity of 3.6 and 3.5 mmol/g at 25 °C and 0 °C, respectively, which corresponds to equilibrium pressures of 1 bar. Heteroatom ; Supercapacitor ; Materials science ; Carbonization ; Carbon fibers ; Calcination ; Chemical engineering ; Specific surface area ; Nitrogen ; Melamine ; Adsorption ; Inorganic chemistry ; Electrode ; Chemistry ; Capacitance ; Organic chemistry ; Composite material ; Scanning electron microscope Covalent Organic Framework Applications ; Supercapacitor Materials and Fabrication ; Carbon dioxide utilization in catalysis
Authors: Shengjun Du | Baolin Huang | Guang‐Ping Hao | Jiawu Huang | Zewei Liu | Martin Oschatz | Jing Xiao | An‐Hui Lu
Source: ChemSusChem (article, 2023-04-26)
Field: Materials Science — Materials Chemistry

pH‐Regulated Refinement of Pore Size in Carbon Spheres for Size‐Sieving of Gaseous C<sub>8</sub>, C<sub>6</sub> and C<sub>3</sub> Hydrocarbon Pairs Selective separation of industrial important C<sub>8</sub> , C<sub>6</sub> and C<sub>3</sub> hydrocarbon pairs by physisorbents can greatly reduce the energy intensity related to the currently used cryogenic distillation techniques. The achievement of size-sieving based on carbonaceous materials is desirable, but commonly hindered by the random structure of carbons often with a broad pore size distribution. Herein, a pH-regulated pre-condensation strategy was introduced to control the carbon pore architecture by the sp<sup>2</sup> /sp<sup>3</sup> hybridization of precursor. The lower pH value during pre-condensation of glucose facilitates the growth of aromatic nanodomains, rearrangement of stacked layers and a concomitant transition from sp<sup>3</sup> -C to sp<sup>2</sup> -C. The subsequent pyrolysis endows the pore size manipulated from 6.8 to 4.8 Å and narrowly distributed over a range of 0.2 Å. The refined pores enable effective size-sieving of C<sub>8</sub> , C<sub>6</sub> and C<sub>3</sub> hydrocarbon pairs with high separation factor of 1.9 and 4.9 for C<sub>8</sub> xylene (X) isomers para-X/meta-X and para-X/ortho-X, respectively, 5.1 for C<sub>6</sub> alkane isomers n-hexane/3-methylpentane, and 22.0 for C<sub>3</sub> H<sub>6</sub> /C<sub>3</sub> H<sub>8</sub> . The excellent separation performance based-on size exclusion effect is validated by static adsorption isotherms and dynamic breakthrough experiments. This synthesis strategy provides a means of exploring advanced carbonaceous materials with controlled hybridized structure and pore sizes for challenging separation needs. Hydrocarbon ; SPHERES ; Carbon fibers ; Chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Physics ; Composite material Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal
Authors: Jie Xu | Zhaoliang Ge | Kuiling Ding | Xiaoming Wang
Source: JACS Au (article, 2023-09-25)
Field: Chemistry — Organic Chemistry

Rh(II)/Pd(0) Dual-Catalyzed Regio-Divergent Three-Component Propargylic Substitution Regio-divergent propargylic substitution to generate functionally diverse products from identical starting materials remains a formidable challenge, probably due to the unpredictable regiochemical complexity. In practically, the synthesis of α-quaternary propargylic-substituted products is still much less developed, and preprepared nucleophiles are generally applied in this type of reaction with propargylic substrates, which limits the reaction efficiency and diversity of the obtained products. Herein, we disclose unprecedented three-component propargylic substitution of α-diazo esters with amines and propargylic carbonates under dirhodium/palladium dual catalysis. The key to the success of this multicomponent propargylic substitution is to avoid two-component side reactions through a tandem process of dirhodium(II)-catalyzed carbene insertion and palladium-catalyzed regiodivergent propargylic substitution. The judicious selection of a diphosphine (dppf) or monophosphine (<sup><i>t</i></sup>BuBrettphos) as the ligand is crucial for the reaction to generate different products in a switchable way, α-quaternary 1,3-dienyl or propargylated products, with high regio- and chemoselectivities. Palladium ; Catalysis ; Chemistry ; Substitution (logic) ; Combinatorial chemistry ; Carbene ; Ligand (biochemistry) ; Component (thermodynamics) ; Substitution reaction ; Nucleophile ; Diazo ; Stereochemistry ; Medicinal chemistry ; Organic chemistry ; Computer science ; Physics Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions
Authors: Weiyuan Xu | Xinjian Ye | Min Wu | Xin Jiang | Lik Hang Hugo TSE | Yanjuan Gu | Kun Shu | Liuhui Xu | Yong Jian | Gengshen Mo | Jiao Xu | Yinghui Ding | Ruonan Gao | Jianliang Shen | Fangfu Ye | Zhihan Yan | Lixiong Dai
Source: Journal of Medicinal Chemistry (article, 2023-10-19)
Field: Materials Science — Materials Chemistry

Chiral Gd-DOTA as a Versatile Platform for Hepatobiliary and Tumor Targeting MRI Contrast Agents The leakage of gadolinium ions (Gd<sup>3+</sup>) from commercial Gd<sup>3+</sup>-based contrast agents (GBCAs) in patients is currently the major safety concern in clinical magnetic resonance imaging (MRI) scans, and the lack of task-specific GBCAs limits its usage in the early detection of disease and imaging of specific biological regions. Herein, ultrastable GBCAs were constructed via decorating chiral Gd-DOTA with a phenylic analogue to one of the pendent arms, and the stability constant was determined as high as 27.08, accompanied by negligible decomplexation in 1 M of HCl over 2 years. A hepatic-specific chiral Gd-DOTA was screened out as a potential alternative to commercial Gd-EOB-DTPA, while combination with functional molecules favored chiral Gd-DOTA as tumor targeting probes. Therefore, the novel chiral Gd-DOTA is believed to be an ideal platform for designing the next generation of GBCAs for various clinical purposes due to its outstanding inert nature. DOTA ; Gadolinium ; Chemistry ; MRI contrast agent ; Magnetic resonance imaging ; Nuclear magnetic resonance ; Chelation ; Radiology ; Medicine ; Organic chemistry Lanthanide and Transition Metal Complexes ; Radiopharmaceutical Chemistry and Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Rachel S. Bang | Sangchul Roh | Austin Williams | Simeon D. Stoyanov | Orlin D. Velev
Source: Advanced Materials (article, 2023-02-25)
Field: Materials Science — Materials Chemistry

Fluid Flow Templating of Polymeric Soft Matter with Diverse Morphologies It is challenging to find a conventional nanofabrication technique that can consistently produce soft polymeric matter of high surface area and nanoscale morphology in a way that is scalable, versatile, and easily tunable. Here, the capabilities of a universal method for fabricating diverse nano- and micro-scale morphologies based on polymer precipitation templated by the fluid streamlines in multiphasic flow are explored. It is shown that while the procedure is operationally simple, various combinations of its intertwined mechanisms can controllably and reproducibly lead to the formation of an extraordinary wide range of colloidal morphologies. By systematically investigating the process conditions, 12 distinct classes of polymer micro- and nano-structures including particles, rods, ribbons, nanosheets, and soft dendritic colloids (dendricolloids) are identified. The outcomes are interpreted by delineating the physical processes into three stages: hydrodynamic shear, capillary and mechanical breakup, and polymer precipitation rate. The insights into the underlying fundamental mechanisms provide guidance toward developing a versatile and scalable nanofabrication platform. It is verified that the liquid shear-based technique is versatile and works well with many chemically diverse polymers and biopolymers, showing potential as a universal tool for simple and scalable nanofabrication of many morphologically distinct soft matter classes. Materials science ; Nanolithography ; Nanotechnology ; Soft matter ; Polymer ; Nanoscopic scale ; Streamlines, streaklines, and pathlines ; Microscale chemistry ; Capillary action ; Colloid ; Chemical engineering ; Composite material ; Fabrication Pickering emulsions and particle stabilization ; Innovative Microfluidic and Catalytic Techniques Innovation ; Block Copolymer Self-Assembly
Authors: Nicolas Joly | Martí Gimferrer | Sílvia Escayola | Maria del Mar Cendra | Sébastien Coufourier | Jean‐François Lohier | Quentin Gaignard Gaillard | Sylvain Gaillard | Miquel Solà | Jean‐Luc Renaud | Albert Poater
Source: Organometallics (article, 2023-06-01)
Field: Chemistry — Inorganic Chemistry

Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Selective Experiments International audience Chemistry ; Reductive amination ; Imine ; Catalysis ; Reductive elimination ; Amination ; Combinatorial chemistry ; Density functional theory ; Computational chemistry ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Surface Chemistry and Catalysis ; Carbon dioxide utilization in catalysis
Authors: Afshin Dianatdar | Adrivit Mukherjee | Ranjita K. Bose
Source: Synthetic Metals (article, 2023-08-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Oxidative chemical vapor deposition of polypyrrole onto carbon fabric for flexible supercapacitive electrode material Polypyrrole has been a promising conjugated polymer for application in electrochemical energy storage devices. One primary feature is its pseudocapacitive behavior, which makes it suitable for hybridization with traditional carbon-based electrical double layer capacitive materials. The processing condition for such a hybridization is a critical aspect for the electrode performance in long term. Oxidative chemical vapor deposition was used to deposit polypyrrole onto 3D carbon fiber fabric. This allowed uniform and conformal deposition of polypyrrole on individual fibers as well as a control over its thickness depending on the reaction time. The obtained composite was characterized for electrochemical energy storage application using cyclic voltammetry and galvanostatic charge discharge measurements. Additionally, the stability of the polypyrrole-carbon fiber electrode was tested using microscopy and energy dispersive spectroscopy in order to obtain insights into physical and chemical degradation of polypyrrole during electrochemical aging. Results showed thickness-dependence of electrode stability, tuning of which in the correct voltage window is necessary for optimal long-term performance. Polypyrrole ; Materials science ; Chemical vapor deposition ; Cyclic voltammetry ; Electrode ; Conductive polymer ; Chemical engineering ; Supercapacitor ; Electrochemistry ; Carbon fibers ; Nanotechnology ; Composite material ; Polymer ; Composite number ; Chemistry ; Polymerization Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Khaled Aliqab | Vishal Sorathiya | Meshari Alsharari | Kavan Dave | Ammar Armghan
Source: Scientific Reports (article, 2023-05-11)
Field: Materials Science — Materials Chemistry

Numerical analysis of hafnium oxide and phase change material-based multi-layered infrared and visible frequency sensor for biomolecules sensing application We report on the results of a numerical investigation into a phase transition material and hafnium (IV) oxide-based refractive index sensor with a wide spectral range, including both the visible and infrared regions of the electromagnetic spectrum. The sensor relies on hafnium (IV) oxide and a phase transition material (HfO<sub>2</sub>). Three layered versions of the proposed structure are studied; each configuration is built from alternating layers of HfO<sub>2</sub>, silica, Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub>(GST), and silver. The three different arrangements have all been studied. The reflectance response of such multilayer structures is discussed in this manuscript for refractive indices ranging from 1 to 2.4. In addition, we have investigated how the varying heights of the materials affect the overall performance of the structure. Finally, we have supplied several formulae for resonating traces that may be used to calculate the sensing behaviour across a specific wavelength range and refractive index values. The corresponding equations are shown below. We have computed numerous equation traces throughout this inquiry to calculate the wavelength and refractive index values. Computational methods may be used to analyze the proposed structure, which might aid in creating biosensors for detecting a wide variety of biomolecules and biomarkers, such as saliva-cortisol, urine, glucose, cancerous and cancerous, and hemoglobin. Infrared ; Biomolecule ; Materials science ; Phase (matter) ; Visible spectrum ; Phase change ; Oxide ; Hafnium ; Optoelectronics ; Computer science ; Nanotechnology ; Chemistry ; Optics ; Physics ; Engineering physics ; Metallurgy Phase-change materials and chalcogenides ; Nonlinear Optical Materials Research ; Chalcogenide Semiconductor Thin Films
Authors: Martin Balouch | Kateřina Storchmannová | František Štĕpánek | Karel Berka
Source: Molecular Pharmaceutics (article, 2023-03-20)
Field: Materials Science — Biomaterials

Computational Prodrug Design Methodology for Liposome Formulability Enhancement of Small-Molecule APIs Encapsulation into liposomes is a formulation strategy that can improve efficacy and reduce side effects of active pharmaceutical ingredients (APIs) that exhibit poor biodistribution or pharmacokinetics when administered alone. However, many APIs are unsuitable for liposomal formulations intended for parenteral administration due to their inherent physicochemical properties─lipid bilayer permeability and water-lipid equilibrium partitioning coefficient. Too high permeability results in premature leakage from liposomes, while too low permeability means the API is not able to pass across biological barriers. There are several options for solving this issue: (i) change of the lipid bilayer composition, (ii) addition of a permeability enhancer, or (iii) modification of the chemical structure of the API to design a prodrug. The latter approach was taken in the present work, and the effect of small changes in the molecular structure of the API on its permeation rate across a lipidic bilayer was systematically explored utilizing computer simulations. An in silico methodology for prodrug design based on the COSMOperm approach has been proposed and applied to four APIs (abiraterone, cytarabine, 5-fluorouracil, and paliperidone). It is shown that the addition of aliphatic hydrocarbon chains via ester or amide bonds can render the molecule more lipophilic and increase its permeability by approximately 1 order of magnitude for each 2 carbon atoms added, while the formation of fructose adducts can provide a more hydrophilic character to the molecule and reduce its lipid partitioning. While partitioning was found to depend only on the size and type of the added group, permeability was found to depend also on the added group location. Overall, it has been shown that both permeability and lipid partitioning coefficient can be systematically shifted into the desired liposome formulability window by appropriate group contributions to the parental drug. This can significantly increase the portfolio of APIs for which liposome or lipid nanoparticle formulations become feasible. Prodrug ; Liposome ; Small molecule ; Chemistry ; Combinatorial chemistry ; Pharmacology ; Pharmaceutical technology ; Nanotechnology ; Materials science ; Chromatography ; Medicine ; Biochemistry Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques ; RNA Interference and Gene Delivery
Authors: Avijit Mondal | Subrata Pandit | Jagabandhu Sahoo | Yogeswari Subramaniam | Mrinmoy De
Source: Nanoscale (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Post-functionalization of sulfur quantum dots and their aggregation-dependent antibacterial activity Sulfur quantum dots (SQDs) have emerged as an intriguing class of luminescent nanomaterial due to their exceptional physiochemical and optoelectronic properties. However, their biomedical application is still in its infancy due to the limited scope of their surface functionalization. Herein, we explored the surface functionalization of SQDs through different thiol ligands with tuneable functionality and tested their antibacterial efficacy. Notably, very high antibacterial activity of functionalized SQDs (10-25 ng ml<sup>-1</sup>) was noted, which is 10<sup>5</sup> times higher compared to that of nonfunctionalized SQDs. Moreover, a rare phenomenon of the reverse trend of antibacterial activity through surface modification was observed, with increasing surface hydrophobicity of various nanomaterials as the antibacterial activity increased. However, we also noted that as the surface hydrophobicity increased, the SQDs tended to exhibit a propensity for aggregation, which consequently decreased their antibacterial efficacy. This identical pattern was also evident in <i>in vivo</i> assessments. Overall, this study illuminates the importance of surface modifications of SQDs and the role of surface hydrophobicity in the development of antibacterial agents. Surface modification ; Antibacterial activity ; Nanomaterials ; Nanotechnology ; Materials science ; Quantum dot ; Combinatorial chemistry ; Chemistry ; Bacteria ; Biology ; Physical chemistry Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Nanoplatforms for cancer theranostics
Authors: Talía Tene | Marco Guevara | Gabriel Moreano | Edisson Calderón | Nataly Bonilla García | Cristian Vacacela Gómez | Stefano Bellucci
Source: Emerging Science Journal (article, 2023-10-01)
Field: Materials Science — Materials Chemistry

Modeling Plasmonics and Electronics in Semiconducting Graphene Nanostrips In recent decades, both academia and industry have shown noteworthy interest in investigating the semiconducting properties of graphene. Nevertheless, the lack of a suitable bandgap in graphene has restricted its practical applications in the current semiconductor industry. To overcome this limitation, graphene micro/nano-strips have been actively explored. The focus of the present study centers on modeling the electronic and plasmonic characteristics of graphene strips with varying widths: 2.7, 100, 135 nm, and 4 m. This analysis is conducted at ultralow energies (0.3 eV, or ~73 THz). We employ conventional density functional computations to estimate the Fermi velocity of graphene, refining the results via the GW approximation. Utilizing the accurate Fermi velocity, we employ a semi-analytical model to explore the ground state and plasmon properties (frequency and dispersion) of these graphene strips. Notably, this approach effectively replicates the density of states observed in narrow experimental graphene nano-strips (2.7 nm) grown on Ge(001) and, similarly, reproduces the plasmon spectrum found in synthesized graphene microstrips (4 μm) on Si/SiO2. Interestingly, our study also offers insights into the potential application of this approach in comprehending the plasmon frequency and plasmon dispersion of graphene nano-strips (~135 nm) acquired through liquid-phase exfoliation. The outcomes of this investigation present compelling evidence that the properties of graphene-based strips can be customized to fulfill specific requirements and applications. These findings hold significant promise for advancing graphene-based technologies, bridging the gap between fundamental research and tangible applications. Doi: 10.28991/ESJ-2023-07-05-01 Full Text: PDF Graphene ; Plasmon ; STRIPS ; Materials science ; Fermi level ; Optoelectronics ; Exfoliation joint ; Nanotechnology ; Fermi energy ; Semiconductor ; Band gap ; Electronics ; Density functional theory ; Terahertz radiation ; Physics ; Chemistry ; Quantum mechanics ; Composite material Graphene research and applications
Authors: Takaichi Watanabe | Emiho Oe | Yuna Mizutani | Tsutomu Ono
Source: Soft Matter (article, 2023-01-01)
Field: Materials Science — Biomaterials

Toughening of poly(ionic liquid)-based ion gels with cellulose nanofibers as a sacrificial network Ion gels have the potential to be used in a broad range of applications, such as in carbon dioxide separation membranes and soft electronics. However, their low mechanical strength limits their practical applications. In this study, we developed double-network (DN) ion gels composed of TEMPO-oxidized cellulose nanofibers with hydrophobic groups (TOCNF) and cross-linked poly[1-ethyl-3-vinylimidazolium bis(trifluoromethanesulfonyl)imide] (PC<sub>2im</sub>-TFSI) networks. The mechanical strength of the gel increased as the amount of TOCNF in the gels increased up to 6 wt%. Moreover, the fracture energy of the DN ion gels with 6 wt% TOCNF was found to be 19 times higher than that of the PC<sub>2im</sub>-TFSI single network (SN) ion gels. Cyclic stress-strain measurements of the DN gels showed that the loading energy on the gels dissipates owing to the destruction of the physically cross-linked TOCNF network in the gels. The DN ion gels also exhibited a high decomposition temperature of approximately 400 °C because of the thermal stability of all components. Additionally, the fracture energy of the TOCNF/poly(ionic liquid) (PIL) DN ion gel was two times higher than that of the silica nanoparticles/PIL DN ion gel developed in our previous study [Watanabe <i>et al.</i>, <i>Soft Matter</i>, 2020, 16, 1572-1581]. This suggests that fiber-shaped nanomaterials are more effective than spherical nanomaterials in enhancing the mechanical properties of ion gels. These results show that TOCNF can be used to toughen PIL-based ion gels and hence broaden their applications. Materials science ; Ionic liquid ; Nanofiber ; Cellulose ; Ion ; Membrane ; Chemical engineering ; Nanomaterials ; Thermal stability ; Nanoparticle ; Polymer chemistry ; Composite material ; Nanotechnology ; Chemistry ; Organic chemistry ; Catalysis Advanced Cellulose Research Studies ; Aerogels and thermal insulation ; Electrospun Nanofibers in Biomedical Applications