jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mengyang Li | Wenlong Kong | Shengxin Sun | Xiaodan He | Shengkun Li
Source: Journal of Agricultural and Food Chemistry (article, 2024-07-24)
Field: Chemistry — Organic Chemistry

Degradation-Risk-Inspired Optimization of the Antifungal Oxazolinyl Aniline Lead by a Fusion of Triazole with Nicotinamide The discovery of readily available and easily modifiable new models is a crucial and practical solution for agrochemical innovation. Antifungal function-oriented fusion of triazole with the prevalidated lead (<i>R</i>)-<b>LE001</b> affords a novel framework with a broad and enhanced antifungal spectrum. Characterized by the easy accessibility and adjustability of [1,2,4]triazolo[4,3-<i>a</i>]pyridine, modular fine-tuning provided a set of unprecedented leads (e.g., <b>Z23</b>, <b>Z25</b>, <b>Z26</b>, etc.) with superior antifungal potentials than the positive control boscalid. Candidate <b>Z23</b> exhibited a more promising antifungal activity against <i>Sclerotinia sclerotiorum</i>, <i>Botrytis cinerea</i>, and <i>Phytophthora capsici</i> with EC<sub>50</sub> values of 0.7, 0.6, and 0.5 μM, respectively. This candidate could effectively control boscalid-resistant <i>B. cinerea</i> strains and also exhibit good <i>vivo</i> efficacy in controlling gray mold. Noteworthily, both the SDH-inhibition and the efficiency against Oomycete <i>P. capsici</i> are quite distinct from that of the positive control boscalid. A molecular docking simulation also differentiates <b>Z23</b> from boscalid. These findings highlight the potential of [1,2,4]triazolo[4,3-<i>a</i>]pyridine amide as a novel antifungal model. Triazole ; Chemistry ; Antifungal ; Lead compound ; Degradation (telecommunications) ; Lead (geology) ; Aniline ; Nicotinamide ; Combinatorial chemistry ; Fusion ; Organic chemistry ; Biochemistry ; Biology ; Computer science ; Microbiology ; In vitro ; Enzyme Click Chemistry and Applications ; Synthesis and Biological Evaluation ; Synthesis and biological activity
Authors: Sanjeev Gautam | Ritika Charak | Shaffy Garg | P. Thakur | Navdeep Goyal | Keun Hwa Chae | Younghak Kim
Source: Materials Today Chemistry (article, 2024-09-20)
Field: Materials Science — Materials Chemistry

Tailoring magnetism in chromium-doped zinc cobalt ferrite nanostructure for advanced spintronic memory devices Materials science ; Spintronics ; Magnetism ; Cobalt ; Doping ; Nanostructure ; Ferrite (magnet) ; Zinc ; Nanotechnology ; Metallurgy ; Optoelectronics ; Ferromagnetism ; Composite material ; Condensed matter physics Magnetic Properties and Synthesis of Ferrites ; Magnetic properties of thin films ; Multiferroics and related materials
Authors: S.J. Jung | Seungki Jo | Kyung Song | Eun‐Ae Choi | Jinhee Bae | Jong Min Park | Seong‐Mee Hwang | Jeong‐Yun Sun | Hyun‐Sik Kim | Kyung Tae Kim
Source: ACS Applied Materials & Interfaces (article, 2024-06-29)
Field: Materials Science — Materials Chemistry

Synergistic Tailoring of Electronic and Thermal Transports in Thermoelectric Se-Free n-Type (Bi,Sb)<sub>2</sub>Te<sub>3</sub> Se-free n-type (Bi,Sb)<sub>2</sub>Te<sub>3</sub> thermoelectric materials, outperforming traditional n-type Bi<sub>2</sub>(Te,Se)<sub>3</sub>, emerge as a compelling candidate for practical applications of recovering low-grade waste heat. A 100% improvement in the maximum <i>ZT</i> of n-type Bi<sub>1.7</sub>Sb<sub>0.3</sub>Te<sub>3</sub> is demonstrated by using melt-spinning and excess Te-assisted transient liquid phase sintering (LPS). Te-rich sintering promotes the formation of intrinsic defects (Te<sub>Bi</sub>), elevating the carrier concentration and enhancing the electrical conductivity. Melt-spinning with excess Te fine-tunes the electronic band, resulting in a high power-factor of 0.35 × 10<sup>-3</sup> W·m<sup>-1</sup> K<sup>-2</sup> at 300 K. Rapid volume change during sintering induces the formation of dislocation networks, significantly suppressing the lattice thermal conductivity (0.4 W·m<sup>-1</sup> K<sup>-1</sup>). The developed n-type legs achieve a high maximum <i>ZT</i> of 1.0 at 450 K resulting in a 70% improvement in the output power of the thermoelectric device (7.7 W at a temperature difference of 250 K). This work highlights the synergy between melt-spinning and transient LPS, advancing the tailored control of both electronic and thermal properties in thermoelectric technology. Materials science ; Thermoelectric effect ; Thermoelectric materials ; Thermal ; Thermal conductivity ; Engineering physics ; Nanotechnology ; Thermodynamics ; Composite material Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Phase-change materials and chalcogenides
Authors: Mengbo Wang | Xing Wei | Li Duan | Yongheng Zhu | Jibin Fan
Source: Physics Letters A (article, 2024-08-15)
Field: Materials Science — Materials Chemistry

A Type-II InP/MoTe2 van der waals heterostructure with adjustable electronic properties under external electric field and biaxial strain Physics ; van der Waals force ; Electric field ; Heterojunction ; Condensed matter physics ; Strain (injury) ; Field (mathematics) ; Quantum mechanics ; Molecule ; Medicine 2D Materials and Applications ; MXene and MAX Phase Materials ; Perovskite Materials and Applications
Authors: Wenlong Kong | Shengxin Sun | Xiaodan He | Jinbo Wang | Shengkun Li
Source: Journal of Agricultural and Food Chemistry (article, 2024-06-22)
Field: Chemistry — Organic Chemistry

Multidimensional Optimization of <i>R</i>-LE001 for New Leads with Enhanced Antifungal Profiles Scaffold hopping and structural fine-tuning are important strategies for agrochemical innovation. Multidimensional optimization of the prevalidated antifungal lead <i><b>R</b></i><b>-LE001</b> was conducted via the design, synthesis, and bioevaluation of 53 new compounds differing in either scaffold or substituent. The antifungal structure-activity relationship (SAR) revealed that a number of amides containing 2-(2-oxazolinyl) aniline (NHPhOx) or 2-(2-thiazolinyl) aniline (NHPhthiOx) demonstrated a more promising antifungal effect than both <i><b>R</b></i><b>-LE001</b> and the positive control boscalid. Specifically, compound <b>10</b> (encoded <b>LEX-K01</b>) shows an excellent antifungal effect against <i>Botrytis cinerea</i> with an EC<sub>50</sub> value lower than 0.11 μM. This small change leads to a significant improvement (over 1 order of magnitude) in bioactivity compared to that of either <i><b>R</b></i><b>-LE001</b> (EC<sub>50</sub> = 1.41 μM) or boscalid (EC<sub>50</sub> = 2.01 μM) and fluxapyroxad (EC<sub>50</sub> = 4.35 μM). With much lower resistance factors, <b>LEX-K01</b> (<b>10</b>) was more efficacious against the two boscalid-resistant strains of <i>B. cinerea</i> TZ01 and NJBH2017. A combination of <b>LEX-K01</b> (<b>10</b>) and boscalid in a ratio of 1:3 showed synergistic effects against resistant <i>B. cinerea</i> TZ01 and NJBH2017, with SR values of 3.01 and 2.55, respectively. <b>LEX-K01</b> (<b>10</b>) has a curative efficacy (70.3%) more prominent than that of boscalid (51.2%) in controlling disease caused by <i>B. cinerea</i>. The molecular docking simulation of <b>LEX-K01</b> (<b>10</b>) with the SDH protein of <i>B. cinerea</i> displayed four hydrogen bonds with amino acid residues TYR144, ARG88, TRP81, and SER84, rationalizing a stronger affinity than boscalid. The scanning electron microscopy (SEM) characteristic revealed that it could cause an obvious collapse of <i>B. cinerea</i> mycelium. This work indicates that <b>LEX-K01</b> (<b>10</b>) has the potential to be further explored as a new antifungal agent. Antifungal ; Chemistry ; Biology ; Biochemical engineering ; Biological system ; Computational biology ; Microbiology ; Engineering Synthesis and Biological Evaluation
Authors: Babak Saif | Hassan Tawsif Tazwar | Maisha Farzana Antora | Debanan Bhadra
Source: Results in Engineering (article, 2024-11-07)
Field: Materials Science — Polymers and Plastics

Influence of carboxyl functionalized MWCNT loading on the thermal stability and long-term water uptake behavior in tri-layered jute FRCs • The study examines the effect of carboxyl-MWCNTs on jute-epoxy composites. • Research examines composites with 20 wt% jute and 0, 1, 2, 3, 4 wt% MWCNT loadings. • The study utilizes FT-IR, ultrasonic MWCNT dispersion, and water immersion tests. • TGA shows 1 wt% MWCNTs improve composite heat resistance and thermal stability. • Composites with 1 wt% MWCNTs had the highest water absorption. • Increased MWCNTs led to agglomeration, reducing water uptake. Investigations on the influence of carboxyl functionalized MWCNTs on epoxy composites solely reinforced by jute fiber are very scarce. Therefore, an attempt has been made to analyze the long-term moisture absorption behavior and thermal stability at the high-temperature range (30°C-1200°C) in jute FRC filled with varying amounts of functionalized MWCNTs (wt.%). Jute fibers derived from needle-punched jute mats were chemically pre-treated and were studied using Fourier transform Infrared Spectroscopy (FT-IR). The MWCNTs were ultrasonicated to ensure uniform dispersion in the epoxy matrix. Scanning Electron Microscopy (SEM) was performed to observe the fiber, matrix, and filler interactions. As the composites were fabricated using the hand layup technique, air bubbles got entrapped into the specimens for which the void content was also reported. At a substantial saturation state (weight change <5 mg), the composite with 1% MWCNT absorbed the most water. However, at higher CNT loadings, MWCNT agglomeration stopped water uptake. These results suggest that careful adjustment of MWCNT loading is necessary to balance hydrophilicity and porosity, thereby fine-tuning the water absorption of jute FRC. Thermogravimetric analysis (TGA) has been used in the study to assess the thermal behavior of the composites, indicating that adding MWCNTs at about 1 wt.% CNT loading can increase the thermal stability of jute fiber composites. An elevated concentration of CNTs facilitates agglomeration, impeding moisture absorption, whereas the incorporation of 1% CNTs improves thermal stability. Consequently, a CNT concentration of 1.5% is recommended. Term (time) ; Thermal stability ; Chemical engineering ; Thermal ; Stability (learning theory) ; Materials science ; Chemistry ; Computer science ; Thermodynamics ; Engineering ; Physics Natural Fiber Reinforced Composites ; Epoxy Resin Curing Processes ; Material Properties and Applications
Authors: Xia Li | Andrey A. Bezrukov | W. David Graham | Debobroto Sensharma | Xiang‐Jing Kong | Timo Thonhauser | Michael J. Zaworotko
Source: ACS Applied Materials & Interfaces (article, 2024-06-20)
Field: Chemistry — Inorganic Chemistry

Modulation of Water Vapor Sorption by Pore Engineering in Isostructural Square Lattice Topology Coordination Networks We report a crystal-engineering study conducted upon a platform of three mixed-linker square lattice (<b>sql</b>) coordination networks of general formula [Zn(Ria)(bphy)] [bphy = 1,2-bis(pyridin-4-yl)hydrazine, H<sub>2</sub>Ria = 5-position-substituted isophthalic acid, and R = -Br, -NO<sub>2</sub>, and -OH; compounds <b>1</b>-<b>3</b>]. Analysis of single-crystal X-ray diffraction data of <b>1</b>-<b>2</b> and the simulated crystal structure of <b>3</b> revealed that <b>1</b>-<b>3</b> are isomorphous and sustained by bilayers of <b>sql</b> networks linked by hydrogen bonds. Although similar pore shapes and sizes exist in <b>1</b>-<b>3</b>, distinct isotherm shapes (linear and S shape) and uptakes (2.4, 11.6, and 13.3 wt %, respectively) were observed. Ab initio calculations indicated that the distinct water sorption properties can be attributed to the R groups, which offer a range of hydrophilicity. Calculations indicated that the significantly lower experimental uptake in compound <b>1</b> can be attributed to a constricted channel. The calculated water-binding sites provide insights into how adsorbed water molecules bond to the pore walls, with the strongest interactions, water-hydroxyl hydrogen bonding, observed for <b>3</b>. Overall, this study reveals how pore engineering can result in large variations in water sorption properties in an isomorphous family of rigid porous coordination networks. Isostructural ; Materials science ; Sorption ; Lattice (music) ; Topology (electrical circuits) ; Square lattice ; Modulation (music) ; Chemical engineering ; Crystal structure ; Nanotechnology ; Crystallography ; Physical chemistry ; Condensed matter physics ; Adsorption ; Physics ; Electrical engineering Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Nanopore and Nanochannel Transport Studies
Authors: Abdulrahman H. Omar | Omar F. Abdelkareem | H. S. Salama
Source: Scientific Journal of Faculty of Science, Menoufia University. (review, 2024-06-01)
Field: Chemistry — Organic Chemistry

Green synthesized metallic nanoparticles and their applications: A review Metallic nanoparticles (MNPs) were synthesized using different methods. Physical and chemical methods were the most common for the synthesis of MNPs. Most recently, biosynthesis of MNPs has been promoted as the best option which is an eco-friendly, inexpensive and energy-effective method. There are several ways to confirm the formation and characterization of MNPs such as UV light, FTIR, XRD, DLS, ICPs, TEM, SEM, and zeta potential. The mechanism of synthesis involves extracellular and intracellular routes. The extracted NPs can be applied in a variety of applications, including medical, Environmental, industrial, and agricultural applications. Nanoparticle ; Nanotechnology ; Materials science ; Metal ; Metallurgy Nanomaterials for catalytic reactions
Authors: Pasquale D’Anna | Philippa L. Jacob | Eleni Axioti | Karen E. Alvey | Nana A. Berfi | James E. Pearce | Robert Cavanagh | Veeren M. Chauhan | Vincenzo Taresco | Claudia Conte
Source: Journal of Polymer Science (article, 2024-11-25)
Field: Materials Science — Biomaterials

Glycerol‐Based Copolyesters as Polymeric Nanocarriers for Drug Delivery ABSTRACT Enzymatic polymerization of glycerol‐based polyesters has emerged as a selective and sustainable strategy for the production of degradable, amphiphilic, PEG‐free polymeric materials. In the present work, we exploited the ability to produce copolyester variants of poly(glycerol adipate) (PGA), by adding a second functionalized diol in a one‐pot fashion. The produced glycerol‐based copolyesters, with a variety of amphiphilic balances and chemical functionalities along the backbone, have been screened as nanocarriers for drug delivery. The stability of the produced nanoparticles (NPs) was tested in relevant biological fluids and after freeze‐drying treatment. The new variants outperformed PGA homopolymers in the penetration through a gel‐like barrier as well as in their efficiency to encapsulate a poorly water‐soluble model drug. All the tested polymeric NPs formulations have demonstrated biocompatibility in both in vitro and in vivo experiments, that utilize Caenorhabditis elegans nematodes. Taken together, these preliminary results highlight the importance of introducing new chemistry along polyester backbones while tuning the amphiphilic nature of the final polymers to improve the performance of NP systems. Nanocarriers ; Drug delivery ; Drug ; Glycerol ; Materials science ; Nanotechnology ; Pharmacology ; Chemistry ; Medicine ; Organic chemistry biodegradable polymer synthesis and properties ; Enzyme Catalysis and Immobilization ; Advanced Polymer Synthesis and Characterization
Authors: Feng Li | Hao Li
Source: Innovation & Technology Advances (article, 2024-03-12)
Field: Materials Science — Materials Chemistry

Spatial compartmentalisation effects for multifunctionality catalysis: From dual sites to cascade reactions Catalysis plays a key role in the production of fuels, industrial chemicals and the chemical transformation of fine chemicals. As society faces increasing environmental pollution and energy crises, tandem catalysis has attracted increasing attention as an outstanding model due to its sustainability and environmental friendliness. Compared with traditional stepwise synthesis methods, tandem catalysis not only can couple several different reactions together, but also does not require the separation of intermediates, which provides new ideas for improving reaction activity, regulating product selectivity and developing new methods for catalysis. In order to catalyse cascade reactions efficiently, it is crucial to design suitable multifunctional catalysts, which should contain at least two active sites and achieve spatial separation. Here, we introduce the realisation and application of spatial segregation of metal, acidic and basic sites with examples to provide further insight into the indispensable role of active site compartmentalisation effects in tandem catalysis. In addition, this study highlights the challenges and issues associated with such catalysts, emphasising the importance of effective catalyst enhancement and environmentally sustainable catalytic transformations. The results of the study are intended to provide guidance for the development of rational and efficient catalysts. Cascade ; Dual (grammatical number) ; Catalysis ; Nanotechnology ; Chemistry ; Materials science ; Organic chemistry ; Art Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Qi Ding | Yulong Liu | Jia Liu | Jingyue Cheng | Zhaoqiang Zhang | Kungang Chai | Sui Zhang
Source: AIChE Journal (article, 2024-12-07)
Field: Chemistry — Inorganic Chemistry

Ultrafast synthesis and binder‐free fabrication of a monolithic metal–organic framework for efficient carbon capture Abstract Achieving rapid synthesis alongside efficient shaping without sacrificing high porosity and crystallinity poses significant challenges for metal–organic frameworks (MOFs) in practical applications. Here, we report an ultrafast, scalable method for preparing an ultramicroporous MOF at room temperature. This method achieves a space–time yield significantly higher than conventional MOF synthesis by orders of magnitude. As a result of strongly promoted crystal nucleation by careful selection of solvent and metal source, the MOF material is produced in a gel state offering both high crystallinity and processability. This allows for the binder‐free fabrication of monolithic adsorbents with predesigned macro shapes and sizes. Owing to its narrowly distributed pore size and high‐density open metal sites, the monolithic adsorbent demonstrates top‐tier selectivity for CO 2 /N 2 (&gt;200) and CO 2 /CH 4 separations. The performance sets a new benchmark among current MOF xero‐ or aerogel monoliths. Breakthrough experiments further verify its robust ability for carbon capture under dynamic conditions. Crystallinity ; Materials science ; Metal-organic framework ; Fabrication ; Adsorption ; Porosity ; Nanotechnology ; Aerogel ; Chemical engineering ; Nucleation ; Carbon fibers ; Composite material ; Organic chemistry ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon dioxide utilization in catalysis
Authors: Yan Liu | Linjing Huang | Liyang Qin | Tianhua Zhou
Source: ChemCatChem (article, 2024-09-19)
Field: Chemistry — Organic Chemistry

Metal‐Organic Cages: Synthetic Strategies and Photocatalytic Application Abstract Metal‐organic cages (MOCs) are a class of compounds formed through the coordination of metal ions with organic ligands to create well‐defined and cage‐like structure. These unique structures offer versatile environments for catalyzing a wide range of chemical reactions. The catalytic capabilities of MOCs are significantly influenced by the nature of the metal ions, functional ligands, and the cage structure. Notably, the confined spaces within MOCs can lead to enhanced reaction efficiencies, particularly in processes such as light‐induced hydrogen generation and the photocatalytic reduction of CO₂. Furthermore, MOCs show great potential in photo‐organic synthesis due to the cage structure, which provides a confined environment and allows for encapsulating organic molecules, making them useful for improving the selectivity and efficiency of catalytic process. This review reports the development of MOCs for photocatalysis, focusing on the structural design and regulation strategy to build functional MOCs for photocatalytic hydrogen production, CO 2 reduction, organic transformation. Insights into the photocatalysis are discussed including the challenges and further research direction in MOC‐based photocatalysis. Photocatalysis ; Metal ; Metal-organic framework ; Nanotechnology ; Materials science ; Chemistry ; Organic chemistry ; Catalysis Chemical Synthesis and Reactions ; Pharmacological Receptor Mechanisms and Effects ; Oxidative Organic Chemistry Reactions
Authors: Sajid Ullah | Ayesha Gulnaz | Saeed Anwar | Arif Kamal | Husna Wali
Source: American Journal of Physical Sciences (article, 2024-01-30)
Field: Materials Science — Materials Chemistry

Synthetization and Characterization of Zinc Oxide Nanoparticles by X- Ray Diffractometry (XRD), Fourier Transforms, Infra-Red Spectroscopy (FT-IR), Scanning Electron Microscopy (SEM) and Antibacterial Activity Test Purpose: Nanomaterials with their derivable potentials offer wide obtain ability and have recently aroused much attention for biomedical applications. Nowadays, nanomaterials-based colorimetric sensing is a quickly emerging field of sensing applications. Nanomaterials are considered as the main component of colorimetric determination of hydrogen peroxide to replace the natural enzyme-based sensors because of some associated intrinsic drawbacks. Considering the advantageous properties of ionic liquid (IL) for various applications, significant attention has been made to the use of ionic liquid stabilized metal NPs which may serve as a regulator to enhance the catalytic performance of the metal nanoparticles in the different IL reaction medium. Methodology: The peroxidase-like activity of IL coated metal NPs (IL-MNPs) have been considered for the catalytic oxidation reaction of chromogenic substrate 3,3,5,5- tetramethylbenzidine (TMB) in the presence of H2O2 at an estimated wavelength of 652 nm. Results: The synthesized metal nanoparticles (Ag) were produced using a chemical reduction method. Various characterization techniques like FTIR, UV-Visible spread Reflectance Spectroscopy [UV-VIS DRS], were employed, which verified the structure, nano-size and successful combination of metal dopant ion into the samples. The molecular structure of ionic liquid with varying cations was produced and confirmed by 1H-NMR spectroscopy. The ionic liquid was coated on metal nanoparticles to enhance their conductivity. Unique Contribution to Theory, Practice and Policy: Optimized reaction conditions like pH, temperature and catalyst dosage affect catalytic activity and color sensing properties. The coating of [Min] Ac on Ag achieved low detection limits and colorimetric detection of [Pyr] based Ag. Scanning electron microscope ; Fourier transform infrared spectroscopy ; Zinc ; Characterization (materials science) ; Nuclear chemistry ; Fourier transform ; Materials science ; Analytical Chemistry (journal) ; Spectroscopy ; X-ray ; Nanoparticle ; Chemistry ; Nanotechnology ; Optics ; Metallurgy ; Physics ; Composite material ; Organic chemistry Advanced Nanomaterials in Catalysis ; Computational Drug Discovery Methods ; Advanced Chemical Sensor Technologies