jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Islam Gomaa | Ghada Mohamed Aleid | Shahira H. EL‐Moslamy | Anoud Saud Alshammari | Sumayyah Al-Marshedy | Freah Alshammary | Jouza Gharkan | Reda Abdel‐Hameed | Elbadawy A. Kamoun
Source: Discover Nano (article, 2024-10-03)
Field: Materials Science — Materials Chemistry

Synergistic efficacy of ZnO quantum dots, Ag NPs, and nitazoxanide composite against multidrug-resistant human pathogens as new trend of revolutionizing antimicrobial treatment Antibiotic resistance is currently becoming a more serious threat to global health, especially in severe nosocomial infections treatment by multidrug-resistant bacteria. This research provides a new way of synergizing green-synthesis for zinc oxide quantum dots (ZnO-QDs with hexagonal crystals) that are 7 nm in diameter and zero-valent Ag cubic crystals that are 67 nm in size embedded with nitazoxanide substrate (NAZ). Instrumental characterization like SEM, TEM, EDAX, and FT-IR and comprehensive antimicrobial studies were conducted to study the incorporation behavior of composites based on Ag NPs/ZnO QDs/NAZ. This combination has not been hitherto addressed anywhere else in the published literature, as well as commercial viability. In this context, we have precisely tuned nanoparticle to nitazoxanide ratio for designing the formulation demonstrating potent activity against MDR infections. By employing nitazoxanide as a scaffold and careful decoration thereof antimicrobial potency has been unlocked overriding conventional therapies. In addition, Ag NPs/ZnO-QDs/nitazoxanide (G6) formula exhibited a therapeutic efficacy span of 96.15 ± 1.68% to 99.57 ± 0.20% against MDR human infections post 48 h incubation; a breakthrough in therapeutic efficacy levels has been achieved by our method. Accordingly, ZnO QDs/Ag NPs/NAZ composite offered potential multidrug resistant human pathogens as a new trend of revolutionizing antimicrobial treatment. Nitazoxanide ; Multiple drug resistance ; Antimicrobial ; Composite number ; Microbiology ; Nanotechnology ; Chemistry ; Biology ; Materials science ; Drug resistance ; Immunology ; Composite material Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics
Authors: Zachary Applebee | Caitlin Howell
Source: Industrial Chemistry and Materials (review, 2024-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Multi-component liquid-infused systems: a new approach to functional coatings Antifouling liquid-infused surfaces have generated interest in multiple fields due to their diverse applications in industry and medicine. In nearly all reports to date, the liquid component consists of only one chemical species. However, unlike traditional solid surfaces, the unique nature of liquid surfaces holds the potential for synergistic and even adaptive functionality simply by including additional elements in the liquid coating. In this work, we explore the concept of multi-component liquid-infused systems, in which the coating liquid consists of a primary liquid and a secondary component or components that provide additional functionality. For ease of understanding, we categorize recently reported multi-component liquid-infused surfaces according to the size of the secondary components: molecular scale, in which the secondary components are molecules; nanoscale, in which they are nanoparticles or their equivalent; and microscale, in which the additional components are micrometer size or above. We present examples at each scale, showing how introducing a secondary element into the liquid can result in synergistic effects, such as maintaining a pristine surface while actively modifying the surrounding environment, which are difficult to achieve in other surface treatments. The review highlights the diversity of fabrication methods and provides perspectives on future research directions. Introducing secondary components into the liquid matrix of liquid-infused surfaces is a promising strategy with significant potential to create a new class of multifunctional materials. Keywords: Active surfaces; Antimicrobial; Antifouling; Interfaces; Sensing surfaces. Microscale chemistry ; Coating ; Component (thermodynamics) ; Nanotechnology ; Materials science ; Biofouling ; Fabrication ; Nanoscopic scale ; Process engineering ; Chemistry ; Membrane ; Engineering ; Physics Surface Modification and Superhydrophobicity ; Polymer Surface Interaction Studies ; Analytical chemistry methods development
Authors: Yan Li | Chong Tian | Guiqing Cheng | Chunhui Li | Zhongwei Wang
Source: Polymers (article, 2024-09-18)
Field: Materials Science — Polymers and Plastics

Facile Synthesis of Bis-Diphenylphosphine Oxide as a Flame Retardant for Epoxy Resins A phosphorus-containing compound, (oxybis(4,1-phenylene))bis(phenylphosphine oxide) (ODDPO), was successfully synthesized and used as a flame retardant for epoxy resin (EP). The results demonstrated that EP/ODDPO, containing 1.2 wt% phosphorus, achieved a vertical burning V-0 rating, with a limited oxygen index value of 29.2%, indicating excellent flame retardancy. Comprehensive evaluations revealed that ODDPO exhibited both gas-phase and condensed-phase flame-retardant effects on EP, with a particularly notable barrier effect. In addition, the incorporation of ODDPO had a minimal negative impact on the glass transition temperature (<i>T</i><sub>g</sub>) and thermal stability of the EP matrix. Compared to unmodified EP (EP-0), the <i>T</i><sub>g</sub> value and initial decomposition temperature of EP/ODDPO-1.2 decreased by only 7.6 °C and 10.0 °C, respectively. Moreover, the introduction of ODDPO significantly improved the hydrophobicity and water absorption resistance of epoxy materials, which is attributed to ODDPO's rigidity and symmetric structure, reducing water molecule permeation. Furthermore, the dielectric properties of ODDPO-modified EP samples were strengthened compared to EP-0, due to the ODDPO's symmetric structure reducing the polarity of the matrix. The above results indicated that ODDPO serves as an excellent flame retardant while enhancing other properties of the EP matrix, thereby contributing to the preparation and application of high-performance epoxy materials. Fire retardant ; Epoxy ; Diphenylphosphine oxide ; Materials science ; Oxide ; Diphenylphosphine ; Polymer chemistry ; Organic chemistry ; Chemistry ; Composite material ; Catalysis ; Metallurgy Flame retardant materials and properties ; Epoxy Resin Curing Processes ; Photopolymerization techniques and applications
Authors: Mohamed Ben Bechir | Mehdi Akermi
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Structural, morphological, electrical, and dielectric properties of Na <sub>2</sub> Cu <sub>5</sub> (Si <sub>2</sub> O <sub>7</sub> ) <sub>2</sub> for ASSIBs Solid inorganic electrolyte materials are fundamental components for constructing all-solid-state sodium-ion batteries. These solid electrolytes offer considerable benefits related to safety, electrochemical performance, and mechanical stability in comparison to liquid organic electrolyte systems. This study investigates the sodium ion conduction mechanism and relaxation kinetics in the sorosilicate material Na<sub>2</sub>Cu<sub>5</sub>(Si<sub>2</sub>O<sub>7</sub>)<sub>2</sub>, a potential solid electrolyte, using impedance spectroscopy. Analysis of the DC conductivity data demonstrates that sodium ion mobility follows Arrhenius behavior with a thermal activation energy barrier of 1.21 eV. This work highlights the importance of carefully choosing an appropriate equivalent circuit model to extract DC conductivity parameters from impedance data, given the contributions from both grain and grain boundary effects. Analysis of the AC conductivity and dielectric constant as a function of frequency and temperature demonstrates that ionic conduction takes place in this material through a process in which charge carriers overcome correlated energy barriers, known as correlated barrier hopping. The neutron diffraction patterns were analyzed using soft bond valence sum (BVS) techniques to map the possible ionic conduction pathways within the unit cell. Examination of the data points to obstructions in the sodium ion diffusion routes along the <i>a</i>-axis and diagonal of the <i>bc</i> plane within the triclinic unit cell. These bottlenecks likely contribute to the high activation energy and correspondingly low ionic conductivity observed. Analysis of dielectric properties by modulus verified that the ionic conduction relaxation phenomena exhibit thermal activation and a distribution of relaxation times. In summary, this work elucidates the microscopic ionic conduction mechanism in Na<sub>2</sub>Cu<sub>5</sub>(Si<sub>2</sub>O<sub>7</sub>)<sub>2</sub> through extensive analysis encompassing DC/AC conductivity, electric modulus, and dielectric constant measurements. The insights gained into the ionic conduction mechanism will aid in engineering optimized ionic conductor materials for battery technologies. Dielectric ; Materials science ; Analytical Chemistry (journal) ; Crystallography ; Chemistry ; Optoelectronics Dielectric properties of ceramics ; Advancements in Battery Materials ; Ferroelectric and Piezoelectric Materials
Authors: Linda Lieu | Joshua D. Hinkle | John E. P. Syka | Luca Fornelli
Source: Journal of the American Society for Mass Spectrometry (article, 2024-11-07)
Field: Chemistry — Spectroscopy

Leveraging Ion–Ion and Ion–Photon Activation to Improve the Sequencing of Proteins Carrying Multiple Disulfide Bonds: The Human Serum Albumin Case Study Gas-phase sequencing of large intact proteins (>30 kDa) via tandem mass spectrometry is an inherently challenging process that is further complicated by the extensive overlap of multiply charged product ion peaks, often characterized by a low signal-to-noise ratio. Disulfide bonds exacerbate this issue because of the need to cleave both the S-S and backbone bonds to liberate sequence informative fragments. Although electron-based ion activation techniques such as electron transfer dissociation (ETD) have been proven to rupture disulfide bonds in whole protein ions, they still struggle to produce extensive sequencing when multiple, concatenated S-S bonds are present on the same large polypeptide chain. Here, we evaluate the increase in sequence coverage obtained by combining activated-ion ETD (AI-ETD) and proton transfer charge reduction (PTCR) in the analysis of 66 kDa human serum albumin, which holds 17 disulfide bridges. We also describe the combination of AI-ETD with supplemental postactivation of the ETD reaction products via higher-energy collisional dissociation─a hybrid fragmentation method termed AI-EThcD. AI-EThcD leads to a further improvement compared to AI-ETD in both the global number of cleaved backbone bonds and the number of ruptured backbone bonds from disulfide-protected regions. Our results also demonstrate that the full potential of AI-ETD and AI-EThcD is unveiled only when combined with PTCR: reduction in overlap of ion signals leads to a sequence coverage as high as 39% in a single experiment, highlighting the relevance of spectral simplification in top-down mass spectrometry of large proteins. Chemistry ; Ion ; Disulfide bond ; Albumin ; Chromatography ; Biochemistry ; Organic chemistry Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Eugene Paulechka | Andrei Kazakov
Source: The Journal of Physical Chemistry A (article, 2024-02-07)
Field: Chemistry — Organic Chemistry

Formation Enthalpies of C<sub>3</sub> and C<sub>4</sub> Brominated Hydrocarbons: Bringing Together Classical Thermodynamics, Modern Mass Spectrometry, and High-Level Ab Initio Calculations The enthalpies of formation of brominated C<sub>3</sub>-C<sub>4</sub> hydrocarbons were critically evaluated using experimental data sources ranging from classical thermodynamics methods to modern high-precision mass spectrometry and reported in a time span of a century. The experimental data were used in conjunction with the results of modern high-level <i>ab initio</i> calculations. To facilitate quantitative analysis, a recently developed local coupled cluster-based computational protocol was extended to organic compounds containing univalent Br. Several erroneous data sources were identified in a course of the study. Possible reasons for the inconsistency between the Δ<sub>f</sub><i>H</i><sub>m</sub><sup>°</sup> values recommended by the Committee on Data of the International Science Council (CODATA) and Active Thermochemical Tables for HBr in the gas and aqueous solution were discussed. The most up-to-date recommendations based on the comprehensive analysis of collected information are provided for 23 brominated hydrocarbons. For several compounds under consideration, the recommended values were previously lacking, while improved values and uncertainties were obtained for those with existing recommendations. Chemistry ; Ab initio ; Standard enthalpy of formation ; Thermodynamics ; Ab initio quantum chemistry methods ; Thermochemistry ; Mass spectrometry ; Standard enthalpy change of formation ; Computational chemistry ; Physical chemistry ; Molecule ; Organic chemistry ; Physics ; Chromatography Chemical Thermodynamics and Molecular Structure ; Phase Equilibria and Thermodynamics ; Adsorption, diffusion, and thermodynamic properties of materials
Authors: Rasha M. Kamel | Sahar S. El-Sakka | Maram M. A. Abbas | Mohamed H. A. Soliman
Source: Journal of Fluorescence (article, 2024-07-03)
Field: Chemistry — Spectroscopy

Eco-friendly Fluorescent Sensor for Sensitive and Selective Detection of Zn2+ and Fe3+ Ions: Applications in Human Hair Samples A new eco-friendly sensor, 3-((6-((4-chlorobenzylidene)amino)pyridin-2-yl)imino)indolin-2-one (CBAPI) was synthesized and well characterized. The CBAPI sensor was employed for detecting Zn<sup>2+</sup> and Fe<sup>3+</sup> ions. It exhibited a low limit of detection at pH 6.0, with values of 2.90, for Zn<sup>2+</sup> and 3.59 nmol L<sup>-1</sup> for Fe<sup>3+</sup> ions. The sensor demonstrated high selectivity over other interfering cations. Additionally, the high binding constants reflect the great affinity of sensor towards Zn<sup>2+</sup> and Fe<sup>3+</sup> ions. To further validate its quantification ability for Zn<sup>2+</sup> ions, the synthesized CBAPI sensor was used to determine Zn levels in human hair samples, and the results were confirmed using atomic absorption spectroscopy (AAS). The AGREE metric tool was used to assess the method's environmental impact and practical applicability. These positive outcomes indicated that the new method for detecting Zn<sup>2+</sup> and Fe<sup>3+</sup> ions is environmentally friendly and safe for humans. The developed CBAPI sensor represents a potential development in metal ion detection, combining sensitivity, selectivity, and rapidity. Chemistry ; Selectivity ; Fluorescence ; Metal ions in aqueous solution ; Ion ; Detection limit ; Environmentally friendly ; Atomic absorption spectroscopy ; Analytical Chemistry (journal) ; Molecule ; Inorganic chemistry ; Chromatography ; Organic chemistry Molecular Sensors and Ion Detection ; Analytical Chemistry and Sensors ; Electrochemical Analysis and Applications
Authors: Fugu Tian | Dingzhou Cui | Mingrui Chen | Zhiyuan Zhao | Wenbo Chen | Zikuan Wang | Silvia Guadagnini | Sarah Alsaggaf | Shahad Albawardi | Michelle L. Povinelli | Moh. R. Amer | Jia Grace Lu | Chongwu Zhou
Source: Nano Research (article, 2024-12-16)
Field: Materials Science — Materials Chemistry

Inkjet-printed carbon nanotube-MoS <sub>2</sub> heterojunction p-n diodes The p-n junction diode and field-effect transistor are foundational elements in modern electronics and optoelectronics. While high-performance field-effect devices have been realized using monolayered materials and their heterostructures, there has been a notable absence of p-n heterojunction diodes derived from inkjet-printed two-dimensional (2D) materials, which may lead to the development of complex electronic and optoelectronic circuits. This study addresses this gap by detailing the development and characterization of heterojunction p-n diodes fabricated through the inkjet printing of carbon nanotubes (CNTs) and molybdenum disulfide (MoS<sub>2</sub>). The use of inkjet printing technology for both CNTs and MoS<sub>2</sub> allows for precise, scalable, and cost-effective fabrication. The resulting heterojunction diodes exhibit excellent diode behavior, with a rectification ratio exceeding 10<sup>3</sup>. Additionally, the diode shows significant photoconductive properties, with a rapid photoresponse time of approximately 2 µs. This swift photoresponse is essential for high-speed optoelectronic applications, making the diode a promising component in advanced electronic systems. The study underscores the potential of inkjet printing technology to revolutionize the production of sophisticated, low-cost electronic devices with superior performance metrics, particularly in terms of photoresponse efficiency and speed. The integration of CNTs and MoS<sub>2</sub> via inkjet printing not only streamlines the manufacturing process but also enhances the functional properties of the heterojunction diodes, positioning it as a viable candidate for future optoelectronic applications. Carbon nanotube ; Materials science ; Heterojunction ; Diode ; Nanotechnology ; Optoelectronics ; Nanotube 2D Materials and Applications ; Molecular Junctions and Nanostructures ; Nanowire Synthesis and Applications
Authors: Azza A. Moustafa | Hebatallah M. Essam
Source: BMC Chemistry (article, 2024-02-19)
Field: Chemistry — Analytical Chemistry

Spectrophotometric resolution for quantitative analysis of aspirin and rivaroxaban combination therapy in biological fluids using simple and eco-friendly procedure Patients diagnosed with symptomatic peripheral artery disease (PAD) in the lower extremities have a higher likelihood of suffering from major vascular events. Recently, FDA has approved the combination therapy of aspirin (ASP) and rivaroxaban (ROX) to reduce acute limb ischemia and other comorbidities in (PAD) patients. Zero order and ratio absorption spectra were employed in three simple and accurate spectrophotometric techniques (dual wavelength (DW), ratio difference (RD) and derivative ratio (<sup>1</sup>DD) for concurrent detection and quantification of ASP and ROX in their pure forms, lab synthetic mixtures and in biological fluid. Our approach involves careful parameter optimization, including solvent selection, sample volumes, and instrumental settings, to reduce the analysis environmental impact. The acquired recovery percentages of accuracy were within 98-102% for pure active pharmaceutical ingredients and 90-110% for pharmaceutical formulations and biological determinations. A comprehensive assessment was done to compare the three methods regarding their ease of use, linearity, sensitivity, conditions, and limitations. The specificity of the proposed methods was evaluated by analyzing the lab synthetic mixtures. The suggested spectrophotometric methods were validated in compliance with ICH guidelines to confirm the validity claims. Also, statistical analysis was done to compare the outcomes obtained from the suggested methods with those obtained from the official ones and they agreed with null hypothesis regarding accuracy and precision. Furthermore, a comprehensive assessment of the environmental sustainability of the developed method was carried out using the Analytical Greenness Calculator, AGREE algorithm. The selected drugs can be efficiently, safely and economically analyzed by the suggested methods in pharmaceutical and biological matrices with no pretreatment or preliminary separation steps and thereby increasing their greenness level. Rivaroxaban ; Medicine ; Chromatography ; Computer science ; Internal medicine ; Chemistry Analytical Methods in Pharmaceuticals ; Peripheral Artery Disease Management ; Hemodynamic Monitoring and Therapy
Authors: Yufang Chang | Zhijun Zhang | Li Deng | Yanzhao Wu | Xianmin Zhang
Source: Materials (article, 2024-07-05)
Field: Materials Science — Materials Chemistry

Ferrovalley and Quantum Anomalous Hall Effect in Janus TiTeCl Monolayer Ferrovalley materials are garnering significant interest for their potential roles in advancing information processing and enhancing data storage capabilities. This study utilizes first-principles calculations to determine that the Janus monolayer TiTeCl exhibits the properties of a ferrovalley semiconductor. This material demonstrates valley polarization with a notable valley splitting of 80 meV. Additionally, the Berry curvature has been computed across the first Brillouin zone of the monolayer TiTeCl. The research also highlights that topological phase transitions ranging from ferrovalley and half-valley metals to quantum anomalous Hall effect states can occur in monolayer TiTeCl under compressive strains ranging from -1% to 0%. Throughout these strain changes, monolayer TiTeCl maintains its ferromagnetic coupling. These characteristics make monolayer TiTeCl a promising candidate for the development of new valleytronic and topological devices. Monolayer ; Janus ; Brillouin zone ; Berry connection and curvature ; Condensed matter physics ; Materials science ; Quantum anomalous Hall effect ; Strain engineering ; Polarization (electrochemistry) ; Quantum Hall effect ; Phase transition ; Geometric phase ; Nanotechnology ; Physics ; Chemistry ; Electron ; Quantum mechanics 2D Materials and Applications ; MXene and MAX Phase Materials ; Topological Materials and Phenomena
Authors: Carola Romani | Paola Gagni | Maria Enrica Di Pietro | Monica Sani | Mattia Sponchioni | Alessandro Volonterio
Source: Bioconjugate Chemistry (article, 2024-11-13)
Field: Materials Science — Polymers and Plastics

Fine-Tuned “Click” Functionalization of PAMAM Dendrimers with a Linear Fluorinated Guanidino Linker: Synthesis, Characterization, and Applications This study presents the synthesis, characterization, and application of multifunctional PAMAM G2 and G4 dendrimers decorated with a linear fluorinated guanidino linker designed to improve gene delivery efficiency while minimizing cytotoxicity. For the first time, we were able to fine-tune the degree of grafting (DG) during the functionalization process through efficient "click" Michael addition, achieving the synthesis of a collection of six PAMAM conjugates that showed a significant enhancement in transfection efficiency (TE), surpassing the performance of traditional nonviral vectors. The incorporation of fluorinated moieties not only facilitated better deoxyribonucleic acid (DNA) condensation and TE but also introduced potential applications in <sup>19</sup>F magnetic resonance imaging thanks to the sharp and intense fluorine nuclear magnetic resonance signals and favorable relaxation parameters. The new dendrimer conjugates demonstrated a promising balance between low cytotoxicity and high TE, with the low-generation PAMAM G2 with lower DG being the best-performing conjugate, making them strong candidates for further development in gene therapy. These findings highlight the potential of these multifunctional PAMAM dendrimers as efficient, nontoxic, and trackable gene delivery vectors. Dendrimer ; Chemistry ; Surface modification ; Click chemistry ; Linker ; Characterization (materials science) ; Polymer chemistry ; Combinatorial chemistry ; Nanotechnology Dendrimers and Hyperbranched Polymers ; RNA Interference and Gene Delivery ; Advanced biosensing and bioanalysis techniques