jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: David P. Cann
Source: Journal of Materials Science (article, 2024-12-27)
Field: Materials Science — General Materials Science

Journal of Materials Science: traditions &amp; things to come Solid mechanics ; Materials science ; Engineering ethics ; Polymer science ; Engineering physics ; Nanotechnology ; Library science ; Engineering ; Computer science ; Composite material Metallurgical and Alloy Processes ; Aluminum Alloys Composites Properties ; Advanced ceramic materials synthesis
Authors: Nency P. Domingues | Miriam Pougin | F. Pelin Uran | Andres Ortega‐Guerrero | Christopher P. Ireland | Pascal Schouwink | Christian J. Schürmann | Jordi Espín | Emad Oveisi | Fatmah Mish Ebrahim | Wendy L. Queen | Berend Smit
Source: ChemRxiv (preprint, 2024-02-08)
Field: Chemistry — Inorganic Chemistry

Unraveling Metal Effects on CO2 Uptake in Pyrene-based Metal-Organic Frameworks through Integrated Lab and Computer Experiments Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications, including carbon capture. With infinite structural possibilities, the MOF community is reliant on simulations to identify the most promising candidates for given applications. Among thousands of reported structures, many exhibit limited reproducibility - in either synthesis, performance, or both - owing to the sensitivity of synthetic conditions. Geometric distortions that may arise in the functional groups of pyrene-based ligands during synthesis and/or activation cannot easily be predicted. This sometimes leads to discrepancies between in-silico and experimental results. Here, we investigate a series of topologically similar pyrene MOFs for carbon capture, as in their orthorhombic crystal structure, the ligand stacks in a parallel fashion, creating a promising binding site for CO2. These structures share the same ligand 1,3,6,8-tetrakis(p-benzoic acid)pyrene (TBAPy), but have different metals (M-TBAPy, with M = Al, Ga, In, Sc). As predicted, the metal is shown to affect the pyrene stacking distance, and therefore the CO2 uptake. Interestingly however, our study reveals that the choice of metal also affects the rotational freedom of the ligand's benzoate groups, impacting the overall predicted ranking of the MOFs based on their CO2 uptake. Crystallographic analysis reveals the presence of additional phases where the metal node allows for geometric rearrangement. Considering these additional phases improves the prediction of adsorption isotherms, enhancing our understanding of pyrene-based MOFs for efficient carbon capture. Pyrene ; Ligand (biochemistry) ; Stacking ; Metal-organic framework ; Metal ; Chemistry ; Benzoic acid ; Adsorption ; Orthorhombic crystal system ; Carbon fibers ; Materials science ; Crystallography ; Crystal structure ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Carbon dioxide utilization in catalysis ; Zeolite Catalysis and Synthesis
Authors: Mingyue Shao | Qiao Yang | Sannian Song | Xing Ding | Zhitang Song | Yuan Xue
Source: Advanced Electronic Materials (article, 2024-03-29)
Field: Materials Science — Materials Chemistry

Tuning Thermal Stability and Power Consumption of Sb<sub>2</sub>Te<sub>3</sub> Phase Change Memory with Metallic Elements Abstract Phase change materials have issues in the automotive industry and in‐memory computing due to their limited thermal stability and high power consumption. Consequently, numerous studies are conducted to enhance the performance of these materials. Uncertainty persists regarding the effects and mechanisms of various doping on the parent material. In this study, four metallic doping elements are selected, and their effects on Sb 2 Te 3 are meticulously analyzed through experiments and ab initio calculations. The thermal stability of Sb 2 Te 3 has been somewhat enhanced by doping these four elements, with Ta doping having the most impact. According to the ab initio molecular dynamics, this improvement results from the tetrahedral centered In and the increased coordination numbers of Ta, Ti, and Sc. Sc located at the center of the octahedron can accelerate the crystallization process. Ta, in particular, exerts the greatest influence on the migration rates of Sb and Te, resulting in the slowest grain growth rate. Simultaneously, it maximizes the delay in the transition from the cubic phase to the hexagonal phase. These features are beneficial for reducing power consumption. The elucidation of the distinct effects of doping elements sets the stage for phase change memory to adapt to various application scenarios. Materials science ; Thermal stability ; Phase-change memory ; Metal ; Phase (matter) ; Stability (learning theory) ; Power consumption ; Phase change ; Thermal ; Optoelectronics ; Power (physics) ; Engineering physics ; Metallurgy ; Nanotechnology ; Thermodynamics ; Chemical engineering ; Computer science Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Nonlinear Optical Materials Studies
Authors: Wei Yan
Source: National Science Review (article, 2024-09-18)
Field: Materials Science — Biomaterials

The development of polymers and fibers: an interview with Stephen Cheng <i>Polymer and fiber science has evolved significantly since the 1920s, with polymers becoming integral to both industry and daily life. China's fiber research, initiated in the 1950s, has made substantial societal and technological contributions, particularly in chemical fibers. How will future advancements in polymers and fibers address ongoing challenges and drive further innovation</i>? <i>NSR spoke to Prof. Stephen Cheng, a member of the National Academy of Engineering (U.S.) and former Dean of the College of Polymer Science and Polymer Engineering at the University of Akron. He is currently Dean and Honorable Professor at South China University of Technology. His research interests center on the condensed states in polymers, liquid crystals, surfactants and hybrid materials, focusing on the interactions, responses, dynamics and structures of materials at varying lengths, energy and timescales, in which the material itself embodies the technology</i>. Polymer science ; Polymer ; Materials science ; Composite material Supramolecular Self-Assembly in Materials ; Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties
Authors: Mukul Mishra | Aman Mittal | Gaurav Singh Negi | Preetjot Singh | Savinder Kaur | J. Lakshmi Prasanna | Priyanka Sharma
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — Biomaterials

Biodegradable Nanomaterials for Sustainable Food Packaging Applications This research article explores the viability of biodegradable nanomaterials for sustainable food packaging applications. The study involves a thorough analysis of the materials, including material characterisation, mechanical testing, barrier testing, and biodegradation tests. The material characterisation demonstrates a consistent distribution of nanoparticles throughout the polymer matrix, as validated by SEM and TEM examination. XRD analysis also indicates the presence of crystalline phases in the nanomaterials. FTIR spectroscopy is a technique that can identify specific functional groups and chemical bonds in a substance, allowing us to get knowledge about its composition and compatibility. Ongoing research and development are crucial to enhance the efficiency and economic feasibility of packaging materials made from biodegradable nanomaterials. This will help advance the sustainability of the food packaging sector. Nanomaterials ; Food packaging ; Materials science ; Nanotechnology ; Compatibility (geochemistry) ; Sustainability ; Biodegradation ; Active packaging ; Chemistry ; Composite material ; Engineering ; Organic chemistry ; Mechanical engineering Nanocomposite Films for Food Packaging ; Microplastics and Plastic Pollution ; Nanoparticles: synthesis and applications
Authors: Hilliary O. Frank | Francesco Paesani
Source: ChemRxiv (preprint, 2024-02-13)
Field: Chemistry — Inorganic Chemistry

Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66 Metal-organic frameworks (MOFs), with their unique porous structures and versatile functionality, have emerged as promising materials for adsorption, separation, and storage of diverse molecular species. In this study, we investigate water adsorption in MOF-808, a prototypical MOF that shares the same secondary building unit (SBU) as UiO-66, and elucidate how differences in topology and connectivity between the two MOFs influence the adsorption mechanism. To this end, molecular dynamics (MD) simulations were performed to calculate several thermodynamic and dynam- ical properties of water in MOF-808 as a function of relative humidity (RH), from the initial adsorption step to full pore filling. At low RH, the μ3-OH groups of the SBUs form hydrogen bonds with the initial water molecules entering the pores, which triggers the filling of these pores before the μ3-OH groups in other pores become en- gaged in hydrogen bonding with water molecules. Our analyses indicate that the pores of MOF-808 become filled by water sequentially as the RH increases. A similar mechanism has been reported for water adsorption in UiO-66, a MOF that shares the same SBU with MOF-808. Despite this similarity, our study highlights distinct ther- modynamic properties and framework characteristics that influence the adsorption process differently in MOF-808 and UiO-66. Adsorption ; Chemistry ; Biophysics ; Chemical engineering ; Nanotechnology ; Chemical physics ; Materials science ; Physical chemistry ; Biology ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Inorganic Fluorides and Related Compounds
Authors: Susaiammal Arokiasamy | Gennevieve Macam | P. C. Sreeparvathy | Rovi Angelo B. Villaos | Zhi-Quan Huang | Chia-Hsiu Hsu | Yoshinori Okada | Hsin Lin | Feng‐Chuan Chuang
Source: New Journal of Physics (article, 2024-12-01)
Field: Materials Science — Materials Chemistry

Electronic, magnetic, and topological properties of ferromagnetic 2D perovskite-type oxides Abstract Two-dimensional (2D) materials within the hematene-type binary oxides and perovskites family have recently gathered huge research interest for nanoelectronic devices. However, the exploration of their fascinating topological properties remains limited. Herein, through first-principles calculations, we systematically examine the electronic, magnetic, and topological properties of substitutionally doped 2D ABO 3 (A = As, Sb, or Bi, and B = V, Nb, or Ta) perovskite structures at the B site of a B 2 O 3 system. Interestingly, the atomic substitution makes the 2D ABO 3 structures dynamically stable. Our detailed calculations show the ferromagnetic (FM) and antiferromagnetic phases of these materials. The calculated Chern number ( C ) for the FM 2D ABO 3 (A = As, Sb, or Bi, B = Nb or Ta) suggests their topologically non-trivial phases. Furthermore, the computed nontrivial Berry curvature highlights the topological properties in AsNbO 3 . These findings highlight opportunities in 2D-ABO 3 materials, for applications in spintronics. Berry connection and curvature ; Ferromagnetism ; Spintronics ; Antiferromagnetism ; Physics ; Condensed matter physics ; Perovskite (structure) ; Topology (electrical circuits) ; Binary number ; Crystallography ; Geometric phase ; Chemistry 2D Materials and Applications ; Multiferroics and related materials ; Advanced Condensed Matter Physics
Authors: Xu Han | Bin Xue | Yi Cao | Wei Wang
Source: Acta Physica Sinica (article, 2024-01-01)
Field: Materials Science — Biomaterials

Self-assembled biomolecular soft materials and their physical properties Self-assembling biomolecular soft materials are a novel type of soft matter formed through the self-assembly process by using biomolecules or biomolecular building blocks. The characteristics of bio-sourced origin and assembly driven by weak interactions endow these materials with advantages such as high biocompatibility, reversible assembly, dynamic responsiveness, and controllable microstructures. These properties offer immense potential for development in fields such as biomedicine, tissue engineering, and flexible sensing. This paper concisely reviews the fundamental construction principles of self-assembling biomolecular soft materials and discusses three categories, i.e. nanomaterials, gel materials, and composite materials, by using amino acids and peptides as examples of assembly units. The specific self-assembly molecular mechanisms, material construction strategies, and functional application scenarios of these materials are elucidated. We anticipate that the research on self-assembling soft matter biomolecular materials will evolve from exploring structural units and measuring properties to customizing multifunctional properties and integrating advanced applications. This will lead to the development of novel composite intelligent biomolecular soft matter materials, and further promoting their applications in biomedicine, organic semiconductors, and soft robotics. Nanotechnology ; Materials science ; Soft materials Supramolecular Self-Assembly in Materials ; Connective tissue disorders research ; Polydiacetylene-based materials and applications
Authors: Guido J. Reiß
Source: Zeitschrift für Kristallographie - New Crystal Structures (article, 2024-07-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Editorial 2024 – New developments and changes of Zeitschrift für Kristallographie – New Crystal Structures Materials science Crystal Structures and Properties ; X-ray Diffraction in Crystallography ; Inorganic Fluorides and Related Compounds
Authors: Eman A. Helmy | Basma H. Amin | Abdulmohsen H. Alqhtani | Anthony Pokoo-Aikins | Mohammed Yosri
Source: Polish Journal of Environmental Studies (article, 2024-01-12)
Field: Materials Science — Materials Chemistry

Estimation of the Antibacterial and Anti-TumorImpacts of Soy Milk and EcofriendlyMyco-Manufactured Zinc Oxide Nanomaterials.&lt;i&gt;In vitro&lt;/i&gt; Appraisal The necessity for the creation of safe, dependable, biocompatible, and efficient methods to make nanoparticles drives an increasing number of researchers to consider using biological systems as potential eco-friendly nanofactories.Fungi have an innate ability to reduce and oxidize metal ions into metal oxide nanoparticles, thus behaving as nanofactories.In the present study, Trichoderma harzianum was used to prepare ZnO nanoparticles (ZnO NPS).ZnO NPS showed a peak at 370 nm upon testing using UV spectrophotometer and percentages of zinc(72.0±0.2 %) and oxygen(28.0±0.3) upon analysis using Edx with an irregular shape, 16.5 nm size and characterized XRD pattern.Soymilk as well as the prepared ZnONPs were investigated either separately or in their mixture (1:1) for their antibacterial and anti-tumor effects.The mixture showed a promising antibacterial impact on Enterococcus faecalis (ATCC29212) and Escherichia coli (ATCC25922) which was confirmed using a transmission electron microscope.ZnONPs mixed with soymilk showed a promising anti-tumor action towards human colorectal adenocarcinoma cell line Caco-2 through boosting apoptotic rate, which was detected by flow cytometry.The current report highlights the possibility of mixing eco-friendly biosynthesized nanoparticles with natural products to enhance their biomedical impact with minimal toxicity as possible innovative pharmaceutical applications. Zinc ; Nanoparticle ; Nanomaterials ; Nuclear chemistry ; Antibacterial activity ; Chemistry ; Enterococcus faecalis ; Nanotechnology ; Materials science ; Escherichia coli ; Bacteria ; Biochemistry ; Organic chemistry ; Biology Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection ; Moringa oleifera research and applications
Authors: Fabian Audu Ugbe | Abdullahi Muhammad Ayuba | Emmanuel Israel Edache | Anne Jibrin | Oluwagbemiga Tayo Amusan
Source: Acta Scientifica Malaysia (article, 2024-07-18)
Field: Chemistry — Organic Chemistry

EVALUATION OF THE ANTI-LEISHMANIAL POTENTIAL OF SOME PROMINENT LEAD COMPOUNDS AGAINST PYRIDOXAL KINASE IN COMPLEX WITH ADENOSINE DIPHOSPHATE AND PYRIDOXINE: A COMPARATIVE STUDY More than twelve million individuals globally suffer from leishmaniasis, and an additional billion people are at risk in leishmaniasis prevalent areas. This work was motivated by the need to create drugs with high efficacies against leishmaniasis and to overcome the shortcomings of current anti-leishmanial treatments. In this study, a molecular docking investigation was performed to assess the Pyridoxal kinase (PDB ID – 6K91) protein targeting ability of five lead molecules, one each of maleimide, arylimidamide-azole hybrid, arylbenzimidazole, diarylidene cyclohexanone, and organoselenium. The various compounds were further subjected to molecular dynamics (MD) simulation, generalized Born and surface area continuum solvation (MM/GBSA) calculation, drug-likeness assessment, and evaluation of ADMET properties. The overall average binding affinity of the molecules to 6K91 follows the order: B (-10.7 kcal/mol) &gt; C (-10.5) &gt; D (-9.1) &gt; E (-8.7) &gt; SD (-8.1) &gt; A (-7.8 kcal/mol). The MD simulation results indicate these compounds’ favourability and stability in binding to the target in the order; B &gt; SD &gt; C &gt; E &gt; D &gt; A, while their estimated binding free energies in kcal/mol are in the order: B_6K91 (-88.2216) &gt; D_6K91 (-57.4219) &gt; SD_6K91 (-56.7839) &gt; E_6K91 (-51.2518) &gt; C_6K91 (-25.9665) &gt; A_6K91 (unfavorable). The various compounds passed Lipinski’s test and were said to be orally bioavailable, having also good ADMET properties that compare quite well to Pentamidine (standard drug). Conclusively, B (arylimidamide-azole hybrid) demonstrated the best anti-leishmanial attributes, and therefore, could be developed as a potential drug candidate for leishmaniasis. Pyridoxine ; Pyridoxal ; Chemistry ; Adenosine ; Biochemistry ; Pharmacology ; Adenosine diphosphate ; Enzyme ; Medicine ; Internal medicine ; Platelet aggregation ; Platelet Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Zhenqin Wang | Huiyong Li | Hanxun Jin | Manjula Senanayake | Sai Venkatesh Pingali | William Goldberg | Daichi Kobayashi | Guy M. Genin | Marcus Foston
Source: Research Square (preprint, 2024-12-13)
Field: Materials Science — Biomaterials

Tuning Sustainable Nanocomposite Interphase Behavior through Surface-Modification of Cellulose Nanocrystals Materials science ; Nanocomposite ; Surface modification ; Glass transition ; Ultimate tensile strength ; Composite material ; Dispersion (optics) ; Filler (materials) ; Dynamic mechanical analysis ; Nanocrystal ; Interphase ; Polymer nanocomposite ; Polymer ; Nanotechnology ; Chemical engineering Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications
Authors: Ghulam Mohd | S. Priyadarshini | Abhigith Nair | Vishal Singh Chauhan | Irfan Majeed Bhat | Ahmad Illahie Tantry | Shafeer Kalathil | Kowsar Majid | Saifullah Lone
Source: Langmuir (article, 2024-12-20)
Field: Materials Science — Surfaces, Coatings and Films

Advanced Liquid-Entrapped Nanosurfaces for Optimized Atmospheric Water Harvesting Our study addresses the pressing global freshwater scarcity crisis by engineering advanced liquid-entrapped nanosurfaces optimized for highly efficient atmospheric water harvesting (AWH). Through a synergistic approach integrating carbon fiber paper (CFP), hydrothermally synthesized nanoneedles (NNs), and silicone oil liquid entrapment (LE) within NNs, we achieved remarkable improvements in water collection efficiency. While CFP captures fog effectively during AWH, it faces challenges with water-pinning effects, mitigated by NNs' improved droplet-spreading properties, leading to a notable 50% increase in harvesting efficiency. Further enhancements are observed upon silicone oil entrapment within CFP-bearing NNs, resulting in exceptional performance compared to noninfused surfaces. The resultant liquid entrapped nanoneedles (LE-NNs) and liquid entrapped oxidized (LE-ONNs) surfaces exhibit significant fog harvesting capability, achieving an impressive water collection rate of 21.643 ± 0.538 L/m<sup>2</sup>/h, which represents a 4-fold increase compared to CFP alone. This experiment was conducted with a sample area of 0.5 cm<sup>2</sup>. The samples were tilted at different angles to optimize mist contact with the surface, and the humidifier nozzle was positioned approximately 5 cm from the test surface to ensure a minimal fog velocity. Comprehensive analysis of morphological and compositional attributes is conducted by using techniques such as field emission scanning electron microscopy (FESEM), X-ray photoelectron spectroscopy (XPS), energy dispersive X-ray spectroscopy (EDS), and Fourier transform infrared (FTIR) spectroscopy. Leveraging CFP, NNs, or ONNs with LE presents a straightforward and highly effective surface engineering method. This approach holds promise for advancing water collection technologies and addressing global water crises sustainably. Mist ; Silicone oil ; X-ray photoelectron spectroscopy ; Materials science ; Fourier transform infrared spectroscopy ; Silicone ; Chemical engineering ; Scanning electron microscope ; Nanotechnology ; Environmental science ; Composite material ; Meteorology Surface Modification and Superhydrophobicity ; Solar-Powered Water Purification Methods ; Advanced Sensor and Energy Harvesting Materials
Authors: Tasnim Tariq Mohammed | Aula Hassoon Obaid | Ghasaq Farouq Hammeed | Abbas K. Abbas
Source: The International Science of Health Journal (article, 2024-07-23)
Field: Chemistry — Organic Chemistry

Modification of Sulfadiazine Antibacterial to Promising Anticancer Schiff Base Derivatives: Synthesis and in Vitro Studies The study displays a novel approach for synthesizing imine-sulfadiazine compounds (A and B) by reacting Sulfadiazine with various aldehydes, including 2-chlorobenzaldehyde and 4-pentoxybenzaldehyde. The derivatives (A and B) were characterized using spectroscopic techniques, specifically FT?IR spectroscopy. The synthesized compounds were assessed in vitro against various bacteria, including Streptococcus pneumoniae and E. coli, using the zone inhibition method. The results indicated that specific derivatives possess enhanced antibacterial characteristics compared to the effectiveness of the regular medications. The derivative A was assessed for its anticancer activity against breast cancer MCF-7 cells using the MTT assay, which yielded a favorable outcome within 24 hours. Sulfadiazine ; Schiff base ; In vitro ; Combinatorial chemistry ; Chemistry ; Antibacterial activity ; Stereochemistry ; Biochemistry ; Antibiotics ; Biology ; Bacteria ; Genetics Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Biological Evaluation