jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sherif A. Abdel‐Gawad
Source: Asian Journal of Chemistry (article, 2024-05-31)
Field: Chemistry — Analytical Chemistry

Determination of Some Non-Steroidal Anti-Inflammatory Drug Residues in Industrial Wastewater Effluents in Al-Kharj City using Capillary-Zone Electrophoresis Technique Surveillance and quantification of pharmaceutical contaminants in environmental samples is an essential and intricate undertaking because of their potential adverse impacts on human well-being, even at the minimal concentrations. The separation and quantification of three frequently utilized non-steroidal anti-inflammatory (NSAIDs) drugs, namely indomethacin (IND), ketoprofen (KTP) and ibuprofen (IBP), were achieved by the application of capillary-zone electrophoresis (CZE) in the wastewater effluents of a pharmaceutical facilities available in Al-Kharj city of Saudi Arabia. The solid-phase extraction (SPE) technique was optimized and employed as an efficient approach for the sample preparation prior to analysis. In order to optimize the separation profile for the drugs under investigation, the parameters of the capillary electrophoretic method were fine-tuned. The experimental medications exhibited a concentration range spanning from 5 to 100 µg/mL. The developed assay was subsequently utilized in an efficient manner to detect the substances accurately in the real wastewater samples. The proposed method can be efficiently utilized to monitor the extent of environmental contamination caused by the NSAIDs drugs being studied. Capillary electrophoresis ; Effluent ; Wastewater ; Chromatography ; Capillary action ; Chemistry ; Electrophoresis ; Environmental science ; Environmental engineering ; Materials science ; Composite material Analytical chemistry methods development ; Pharmaceutical and Antibiotic Environmental Impacts ; Antibiotics Pharmacokinetics and Efficacy
Authors: Gabriel L. Catuzo | Yuri Luiz de Lima | Davi D. Petrolini | Elisabete M. Assaf
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Influence of the La/Ce Ratio on La-Ce Oxides Promoted by Sr in the Methane Oxidative Coupling Reaction Oxidative coupling of methane ; Methane ; Oxidative phosphorylation ; Coupling (piping) ; Chemistry ; Environmental chemistry ; Inorganic chemistry ; Materials science ; Nuclear chemistry ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Magnetic and transport properties of perovskites and related materials
Authors: Zhaoyang Zhang | Dongfang Dong | Tom Bösking | Tongtong Dang | Chunhao Liu | Wenjin Sun | Mingchen Xie | Stefan Hecht | Tao Li
Source: Angewandte Chemie (article, 2024-05-09)
Field: Materials Science — Materials Chemistry

Solar Azo‐Switches for Effective <i>E</i>→<i>Z</i> Photoisomerization by Sunlight Abstract Natural photoactive systems have evolved to harness broad‐spectrum light from solar radiation for critical functions such as light perception and photosynthetic energy conversion. Molecular photoswitches, which undergo structural changes upon light absorption, are artificial photoactive tools widely used for developing photoresponsive systems and converting light energy. However, photoswitches generally need to be activated by light of specific narrow wavelength ranges for effective photoconversion, which limits their ability to directly work under sunlight and to efficiently harvest solar energy. Here, focusing on azo‐switches—the most extensively studied photoswitches, we demonstrate effective solar E → Z photoisomerization with photoconversions exceeding 80 % under unfiltered sunlight. These sunlight‐driven azo‐switches are developed by rendering the absorption of E isomers overwhelmingly stronger than that of Z isomers across a broad ultraviolet to visible spectrum. This unusual type of spectral profile is realized by a simple yet highly adjustable molecular design strategy, enabling the fine‐tuning of spectral window that extends light absorption beyond 600 nm. Notably, back‐photoconversion can be achieved without impairing the forward solar isomerization, resulting in unique light‐reversible solar switches. Such exceptional solar chemistry of photoswitches provides unprecedented opportunities for developing sustainable light‐driven systems and efficient solar energy technologies. Photoisomerization ; Sunlight ; Photochemistry ; Ultraviolet ; Visible spectrum ; Solar energy ; Optoelectronics ; Absorption (acoustics) ; Chemistry ; Photochromism ; Isomerization ; Materials science ; Optics ; Physics ; Organic chemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Polydiacetylene-based materials and applications
Authors: Ya Chen | Y.H. Liu | Gaomou Xu | Tao Wang
Source: Journal of Catalysis (article, 2024-09-12)
Field: Materials Science — Materials Chemistry

Diverse effects of ferromagnetic-paramagnetic phase transition on the activity and selectivity of ferromagnetic catalysts Chemistry ; Ferromagnetism ; Catalysis ; Paramagnetism ; Selectivity ; Condensed matter physics ; Transition metal ; Phase transition ; Phase (matter) ; Inorganic chemistry ; Organic chemistry ; Physics Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Yongqian Xu | Yang Li | Qi Zhang | Hongjuan Li | Sun Shi
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Stimulus-Responsive Room-Temperature Phosphorescence with Tunable Color for Time-Resolved Advanced Dynamic Anti-Counterfeiting Phosphorescence ; Stimulus (psychology) ; Materials science ; Optoelectronics ; Psychology ; Optics ; Physics ; Cognitive psychology ; Fluorescence Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Nanocluster Synthesis and Applications
Authors: Aparupa Kar | Priyanka Dey | Rituraj Bhattacharjee | Ardhendu Saha
Source: Optics & Laser Technology (article, 2024-11-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Total internal reflection dependent polarization preserver and dynamic electro-optically controllable polarizer using liquid crystal Polarizer ; Polarization (electrochemistry) ; Optics ; Total internal reflection ; Materials science ; Reflection (computer programming) ; Optoelectronics ; Liquid crystal ; Physics ; Chemistry ; Birefringence ; Computer science Liquid Crystal Research Advancements ; Optical Polarization and Ellipsometry ; Photonic and Optical Devices
Authors: Rui Jiao | Xiangzhe Kong | Zhang, Li | Ziyang Yu | Ren, Fangyuan | Tan, Wenjuan | Wenbing Huang | Yang Liu
Source: arXiv (Cornell University) (preprint, 2024-02-20)
Field: Chemistry — Spectroscopy

An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning Pretraining on a large number of unlabeled 3D molecules has showcased superiority in various scientific applications. However, prior efforts typically focus on pretraining models in a specific domain, either proteins or small molecules, missing the opportunity to leverage cross-domain knowledge. To mitigate this gap, we introduce Equivariant Pretrained Transformer (EPT), an all-atom foundation model that can be pretrained from multiple domain 3D molecules. Built upon an E(3)-equivariant transformer, EPT is able to not only process atom-level information but also incorporate block-level features (e.g. residuals in proteins). Additionally, we employ a block-level denoising task, rather than the conventional atom-level denoising, as the pretraining objective. To pretrain EPT, we construct a large-scale dataset of 5.89M entries, comprising small molecules, proteins, protein-protein complexes, and protein-molecule complexes. Experimental evaluations on downstream tasks including ligand binding affinity prediction, protein property prediction, and molecular property prediction, show that EPT significantly outperforms previous state-of-the-art methods in the first task and achieves competitively superior performance for the remaining two tasks. Furthermore, we demonstrate the potential of EPT in identifying small molecule drug candidates targeting 3CL protease, a critical target in the replication of SARS-CoV-2. Among 1,978 FDA-approved drugs, EPT ranks 7 out of 8 known anti-COVID-19 drugs in the top 200, indicating the high recall of EPT. By using Molecular Dynamics (MD) simulations, EPT further discoveries 7 novel compounds whose binding affinities are higher than that of the top-ranked known anti-COVID-19 drug, showcasing its powerful capabilities in drug discovery. Equivariant map ; Transformer ; Computer science ; Artificial intelligence ; Mathematics ; Pure mathematics ; Engineering ; Electrical engineering ; Voltage Molecular spectroscopy and chirality ; Spectroscopy Techniques in Biomedical and Chemical Research ; Neural Networks and Applications
Authors: Sherin Thomas | K Adithi Shenoy | M. N. Satyanarayan
Source: IEEE Sensors Journal (article, 2024-06-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Indium Antimonide-Based All-Dielectric Metasurface Absorber at Terahertz Frequency for Refractive Index Sensing Applications In this article, we present an indium antimonide (InSb)-based metasurface absorber (MA) using a complementary ring structure. The proposed MA exhibits absorption characteristics in the terahertz frequency range spanning from 1.0 to 2.2 THz. Within this frequency range, the MA demonstrates dual-band tunability, achieving approximately 100% absorption. Geometric parameters such as the outer ring radii, ring width, and InSb layer thickness are systematically adjusted to fine-tune the absorption frequency of the MA. In addition, we explore the refractive index sensing capabilities by introducing different refractive index materials into the air-filled complementary ring cavity. Notably, we achieve a peak refractive index sensitivity of 555 GHz per refractive index unit (RIU) for the first absorption peak at a minimum radius of <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$60~\mu $ </tex-math></inline-formula>m. Indium antimonide ; Terahertz radiation ; Materials science ; Refractive index ; Optoelectronics ; Dielectric ; Optics ; Antimonide ; Physics Metamaterials and Metasurfaces Applications ; Radio Wave Propagation Studies ; Advanced Antenna and Metasurface Technologies
Authors: Anni Seisto | Anna S. Borisova | Robert Pylkkänen | Pezhman Mohammadi
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-08-15)
Field: Materials Science — Biomaterials

Tailoring hydrophobicity and strength in spider silk-inspired coatings via thermal treatments Abstract The advent of advanced coatings has transformed material functionalities, extending their roles from basic coverage and visual appeal to include unique properties such as self-healing, superior hydrophobicity, and antimicrobial action. However, the traditional dependency on petrochemical-derived materials for these coatings raises environmental concerns. This study proposes the use of renewable and alternative materials for coating development. We present the use of bioengineered spider silk-inspired protein (SSIP), produced through recombinant technology, as a viable, eco-friendly alternative due to their ease of processing under ambient pressure and the utilization of water as a solvent, alongside their exceptional physicochemical properties. Our research investigates the effects of different thermal treatments and protein concentrations on the mechanical strength and surface water repellency of coatings on silica bases. Our findings reveal a direct correlation between the temperature of heat treatment and the enhancements in surface hydrophobicity and mechanical strength, where elevated temperatures facilitate increased resistance to water and improved mechanical integrity. Consequently, we advocate SSIPs present a promising, sustainable choice for advanced coatings, providing a pathway to fine-tune coating recipes for better mechanical and hydrophobic properties with a reduced ecological footprint, finding potential uses in various fields such as electronics. Coating ; Materials science ; Mechanical strength ; Environmentally friendly ; Nanotechnology ; Petrochemical ; Composite material ; Environmental science ; Environmental engineering Silk-based biomaterials and applications ; Surface Modification and Superhydrophobicity ; Marine Biology and Environmental Chemistry
Authors: Chengcheng Ma | shougang Chen | Chaoqun wang | Wei Wang | Wen Li | Huimeng Feng | Zhipeng Zhao
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Defect Engineering of Cu2-Xgaxo/Pdinh Nanomaterial for Significantly Improved Photocatalytic Antibacterial Activities Photocatalysis ; Nanomaterials ; Antibacterial activity ; Chemistry ; Nuclear chemistry ; Environmental chemistry ; Nanotechnology ; Materials science ; Chemical engineering ; Engineering ; Geology ; Catalysis ; Bacteria ; Biochemistry Copper-based nanomaterials and applications ; Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques
Authors: Chunfeng Yin | Peimei Dong | Zengcai Zhao | Ya-Ping Lu | Yuzhu Jin | Qiaolan Fan | Weitao Su | Yu Zhang | Xudong Liu | Zhenyu Xue | Dihua Wu | Yangxin Zhou
Source: Advanced Materials Technologies (article, 2024-10-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Supercapacitive Multimode Sensing with Tunable Graphene Sheet Film Electrodes Abstract Supercapacitive multimode sensing is gaining significant attention across diverse domains, particularly within burgeoning fields of intelligent wearables and human‐computer interaction. Typically, these sensors are constructed using a matrix of conductive nanowires and soft materials such as polydimethylsiloxane (PDMS), which serve as electrodes in thin film supercapacitors (TFSs). To facilitate multimode sensing, ability to modulate response curves is crucial for practical application. In this study, we introduce porous conducting graphene sheet (GS) films with customizable thickness as TFS electrodes. We first develop a wafer‐scale fabrication method using vacuum filtration, to yield GS films with adjustable sheet resistance that can approach the percolation threshold. The use of a hydrophilic cellulose acetate (CA) filter membrane facilitates spontaneuous and nondestructive detachment of the GS film from the membrane post‐dehydration. The spontaneous separation mechanism is elucidated through time‐dependent contact angle measurements on porous films. The GS film, once separated, can be seamlessly and consistently incorporated into TFS devices as electrodes. This integration allows for multimode sensing capability with simultaneous capacitive strain sensing and ionotropic temperature sensing. The tunable nature of these porous GS films by adjusting the electrode thickness, enables fine‐tuning of the response curves for multimode sensing. Graphene ; Materials science ; Multi-mode optical fiber ; Electrode ; Optoelectronics ; Nanotechnology ; Telecommunications ; Computer science ; Optical fiber ; Chemistry Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Lu Liu | Jingyao Chi | Rui Shi | Xue Li | Wenna Wang | Ying Deng | Zhenjiang Li | Qi Zhang | Zhenyu Xiao | Lei Wang | Yujing Zhu
Source: Materialia (article, 2024-01-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Construction of core-shell coordination polymers@layered double hydroxides microspheres via ions-exchanging strategy for enhanced supercapacitor performances Materials science ; Layered double hydroxides ; Supercapacitor ; Microsphere ; Ion ; Polymer ; Core (optical fiber) ; Shell (structure) ; Chemical engineering ; Nanotechnology ; Composite material ; Electrode ; Electrochemistry ; Organic chemistry Supercapacitor Materials and Fabrication ; Layered Double Hydroxides Synthesis and Applications ; Advanced battery technologies research
Authors: Xiaoyun Shang | Wenfeng Wang | Xiangyun Huang | Sijia Wang | Mei Chen | Hao-Ran Tu | Guoguo Tan
Source: Materials Science and Engineering B (article, 2024-11-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Bandwidth expansion effects and electromagnetic wave loss mechanisms in Y2Co8Fe9 powders with multiple particle size distributions Particle size ; Bandwidth (computing) ; Particle-size distribution ; Physics ; Materials science ; Computer science ; Telecommunications ; Engineering Electromagnetic wave absorption materials ; Metallic Glasses and Amorphous Alloys ; Magnetic Properties of Alloys
Authors: P Nandini | DVRN Bhikshapathi | Medipalli Viswaja | PALANATI MAMATHA
Source: International Journal of Pharmaceutical Sciences and Drug Research (article, 2024-05-30)
Field: Materials Science — Biomaterials

Development and Characterization of Ultrasound-assisted PLGA Nanobubbles for the Triggered Delivery of Pemigatinib by Design of Experiments This study used a central composite design (CCD) to evaluate how the independent attributes—sonication distance (X1), amplitude (X2), time (X3), &amp; power (X4)—impacted two outcomes—droplet-size (Y1) &amp; polydispersity index (PDI) (Y2). With the time-consuming &amp; inefficient "changing one factor at a time" approach would have been an option for this multifactor optimization, but we opted against it since we wanted to be sure we had the best possible values. Here, a mathematical model of the combined influence of the processing elements led to the selection of a CCD, which is known to be significantly more dependable. Using a double emulsion technique, we created and fine-tuned a drug delivery system consisting of nanobubbles loaded with pemigatinib. Pemigatinib nanobubbles were studied for their shape, surface charge, and particle size to determine their physicochemical characteristics and found that they were spherical with the Zeta potential (ZP) and particle size of -25.3±2.98 &amp; 38.53±2.14 respectively. Pemigatinib-loaded nanobubbles were also tested for their release behaviors and drug encapsulation effectiveness. Finally, we tried to study the anti-tumor activity and cellular absorption of poly (lactic-co-glycolic acid) nanobubbles-Pemigatinib in vitro. PLGA ; Characterization (materials science) ; Ultrasound ; Biomedical engineering ; Materials science ; Nanotechnology ; Medicine ; Nanoparticle ; Radiology Nanoparticle-Based Drug Delivery ; Pancreatic and Hepatic Oncology Research ; Pancreatitis Pathology and Treatment
Authors: Yiying Yang | Xiaotai Wang | Dongju Zhang
Source: Molecular Catalysis (article, 2024-10-08)
Field: Chemistry — Inorganic Chemistry

Illuminating tandem reactions characterized by temporal separation of catalytic activities via DFT calculations: A case study of Ni-catalyzed alkyne semi-hydrogenation Alkyne ; Catalysis ; Tandem ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Materials science Asymmetric Hydrogenation and Catalysis ; Advanced Chemical Physics Studies ; Machine Learning in Materials Science
Authors: Hairegu Tuxun | Jinyu Li | Hande Lee | Yunyang Li | Jiabao Xiong | Yilizhat Yilihamu | Ying-Ni Duan | Yaqi Zhu | Huan Chen | Nuernisha Alifu
Source: Optical Materials (article, 2024-04-11)
Field: Materials Science — Materials Chemistry

Tuning structure and luminescence color output of a single upcoversion microcrystal through plasmonic heating effect Luminescence ; Plasmon ; Materials science ; Optoelectronics ; Optics ; Engineering physics ; Physics Luminescence Properties of Advanced Materials ; Nonlinear Optical Materials Studies ; Random lasers and scattering media
Authors: Namita Jaiswal | Nibedita Mahata | Gautam Biswas | Nripen Chanda
Source: Journal of Drug Delivery Science and Technology (article, 2024-02-03)
Field: Materials Science — Materials Chemistry

Thiol responsive 6-thioguanine delivery using fluorescent gold nanoconjugate for synergistic oxidative stress amplification and chemotherapy: A combinatorial approach in cancer management Oxidative stress ; Cytotoxicity ; Cancer cell ; Chemistry ; Drug delivery ; Apoptosis ; Biophysics ; Biochemistry ; Cancer ; In vitro ; Biology ; Organic chemistry Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Trace Elements in Health
Authors: Je-Un Jeong | C. G. Jothi Prakash | Jeong‐Won Lee
Source: Current Applied Physics (article, 2024-06-13)
Field: Materials Science — Surfaces, Coatings and Films

Facile fabrication of microstructured superhydrophilic and superhydrophobic STS316L Superhydrophilicity ; Fabrication ; Materials science ; Nanotechnology ; Composite material ; Wetting ; Medicine Surface Modification and Superhydrophobicity ; Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Luky Hendraningrat | Mohamad Azmeer Rodzali | N. A. Ramly | Latief Riyanto
Source: SPE Annual Technical Conference and Exhibition (article, 2024-09-20)
Field: Chemistry — Analytical Chemistry

Resolving a Flow Assurance Issue at Offshore Field: A Successful Novel Technology Deployment Abstract Solid scale like deposition is one of the most common flow assurance challenges, both subsurface and surface. Solid deposition above a certain limit may limit outflow and productivity. An offshore field in Malaysia has suffered mixed scales (wax and inorganic scale), which has decreased oil production. As observed from the well site, the recovered sample was retrieved from the tubing in the wellbore. This paper presents a successful deployment of in-house novel technology to resolve a potential flow assurance issue due to mixed scales in the offshore field. The mixed scales build-up over time and eventually reduces the effective flow path leading to a flow restriction or eventually a blockage of the line. Mixed scales deposits in tubing reduce the inner diameter and flow rate. Eventually, the wax forms a blockage, prohibiting oil production. Comprehensive analysis and evaluation both in the laboratory and well were carried out, integrated with thermodynamic modelling prior to novel technology deployment in the field. The loss of ignition test revealed that more than 99% of the deposit is an organic material and the rest is inorganic. PVT fluid data was characterized using the EOS model, and fine-tuned fluid properties achieved an acceptable match with PVT experimental data as a validation process. The comparison of wax content between laboratory measurements and model prediction is acceptably accurate. Laboratory measurements and model predictions match wax content. The in-house chemical treatment was developed and successfully dissolved mixed scales overnight, according to dissolution tests. The compatibility test with existing production chemicals such as scale inhibitor (SI), corrosion inhibitor (CI), and wax inhibitor (WI) was also performed, and the in-house chemical had no incompatibility issues. This study demonstrates how vital and necessary proper with thermodynamic modelling analysis is prior to well put onstream to anticipate any flow assurance issues that may cause decreased and prohibited oil production. Simultaneously, this paper successfully identified the suitable chemical treatment to control mixed scales in this field. Software deployment ; Flow assurance ; Submarine pipeline ; Field (mathematics) ; Computer science ; Systems engineering ; Marine engineering ; Engineering ; Oceanography ; Geology ; Software engineering Petroleum Processing and Analysis ; Oil and Gas Production Techniques ; Drilling and Well Engineering