jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hiroshi Sakiyama | R. Kimura | Haruto Oomiya | Ryoji Mitsuhashi | Sho Fujii | Katsuhiko Kanaizuka | Mohd. Muddassir | Yuga Tamaki | Eiji Asato | Makoto Handa
Source: Magnetochemistry (article, 2024-04-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Relationship between Structure and Zero-Field Splitting of Octahedral Nickel(II) Complexes with a Low-Symmetric Tetradentate Ligand Octahedral nickel(II) complexes are among the simplest systems that exhibit zero-field splitting by having two unpaired electrons. For the purpose of clarifying the relationship between structure and zero-field splitting in a low-symmetric system, distorted octahedral nickel(II) complexes were prepared with a tetradentate ligand, 2-[bis(2-methoxyethyl)aminomethyl]-4-nitrophenolate(1−) [(onp)−]. The complex [Ni(onp)(dmso)(H2O)][BPh4]·2dmso (1) (dmso = dimethyl sulfoxide) was characterized as a bulk sample by IR, elemental analysis, mass spectrometry, electronic spectra, and magnetic properties. The powder electronic spectral data were analyzed based on the angular overlap model to conclude that the spectra were typical of D4-symmetric octahedral coordination geometry with a weak axial ligand field. Simultaneous analysis of the temperature-dependent susceptibility and field-dependent magnetization data yielded the positive axial zero-field splitting parameter D (H = guβSuHu + D[Sz2 − S(S + 1)/3]), which was consistent with the weak axial ligand field. Single-crystal X-ray analysis revealed the crystal structures of [Ni(onp)(dmso)(H2O)][BPh4]·dmso (2) and [Ni(onp)(dmf)2][BPh4] (3) (dmf = N,N-dimethylformamide). The density functional theory (DFT) computations based on the crystal structures indicated the D4-symmetric octahedral coordination geometries with weak axial ligand fields. This study also showed the importance of considering g-anisotropy in magnetic analysis, even if g-anisotropy is small. Chemistry ; Octahedron ; Ligand field theory ; Ligand (biochemistry) ; Crystallography ; Nickel ; Zero field splitting ; Crystal structure ; Octahedral molecular geometry ; Magnetization ; Density functional theory ; Unpaired electron ; Anisotropy ; Computational chemistry ; Magnetic field ; Radical ; Electron ; Physics ; Ion ; Spin polarization Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal complexes synthesis and properties
Authors: Shiying Zhang | Xia Li | Yang Liu | Hui Li | Zhiyue Zhang
Source: Exploration of Medicine (article, 2024-04-25)
Field: Materials Science — Biomaterials

Physiologically driven nanodrug delivery system for targeted lung cancer treatment Lung cancer remains a leading cause of cancer-related deaths globally, and a significant number of patients are ineligible for surgery, while chemoradiotherapy often shows limited efficacy, a systemic distribution, a low drug concentration at tumor sites, severe side effects, and the emergence of drug resistance. In this context, a nanodrug delivery system (NDDS) has emerged as a promising approach for lung cancer treatment, offering distinct advantages such as targeted delivery, responsiveness to the tumor microenvironment, site-specific release, and enhanced induction of apoptosis in cancer cells, ultimately leading to tumor growth inhibition or even elimination. This review aims to provide an overview of the physiological characteristics of lung cancer, highlight the limitations of conventional treatment methods, and extensively examine recent significant advancements in NDDS utilized for lung cancer therapy. The findings from this review lay the foundation for further development and optimization of NDDSs in the treatment of lung cancer. Delivery system ; Lung cancer ; Medicine ; Cancer ; Cancer research ; Biomedical engineering ; Oncology ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery
Authors: Amr Maged | Mostafa Mabrouk | Hanzada T. Nour El‐Din | Lamyaa Osama | Shaimaa M. Badr-Eldin | Azza A. Mahmoud
Source: Frontiers in Pharmacology (article, 2024-06-04)
Field: Materials Science — Biomaterials

PLGA and PDMS-based in situ forming implants loaded with rosuvastatin and copper-selenium nanoparticles: a promising dual-effect formulation with augmented antimicrobial and cytotoxic activity in breast cancer cells Breast cancer is among the most prevalent tumors worldwide. In this study, <i>in-situ</i> forming implants (ISFIs) containing rosuvastatin calcium were prepared using three types of poly (D, L-lactic-co-glycolic acid) (PLGA), namely, PLGA 50/50 with ester terminal and PLGA 75/25 with ester or acid terminal. Additionally, polydimethylsiloxane (PDMS) was added in concentrations of 0, 10, 20, and 30% w/v to accelerate matrix formation. The prepared ISFIs were characterized for their rheological behaviors, rate of matrix formation, and <i>in-vitro</i> drug release. All the prepared formulations revealed a Newtonian flow with a matrix formation rate between 0.017 and 0.059 mm/min. Generally, increasing the concentration of PDMS increased the matrix formation rate. The prepared implants' release efficiency values ranged between 46.39 and 89.75%. The ISFI containing PLGA 50/50 with 30% PDMS was selected for further testing, as it has the highest matrix formation rate and a promising release efficiency value. Copper-selenium nanoparticles were prepared with two different particle sizes (560 and 383 nm for CS1 and CS2, respectively) and loaded into the selected formulation to enhance its anticancer activity. The unloaded and loaded implants with rosuvastatin and copper-selenium nanoparticles were evaluated for their antibacterial activity, against Gram-positive and negative microorganisms, and anticancer efficacy, against MCF-7 and MDA-MB-231 cell lines. The results confirmed the potency of rosuvastatin calcium against cancer cells and the synergistic effect when loaded with smaller particle sizes of copper-selenium nanoparticles. This formulation holds a considerable potential for efficient breast cancer therapy. PLGA ; Selenium ; Chemistry ; Nanoparticle ; Particle size ; Matrix (chemical analysis) ; Copper ; Materials science ; Nuclear chemistry ; Nanotechnology ; Chromatography ; Organic chemistry Nanoparticle-Based Drug Delivery ; Bone Tissue Engineering Materials ; Bone health and treatments
Authors: K. Yesuraj | R. Sathiyamoorthi | Yuvarajan Devarajan | Dinesh Babu Munuswamy | Nandagopal Kaliappan
Source: Scientific Reports (article, 2024-10-16)
Field: Materials Science — Polymers and Plastics

A comprehensive experimental study of eco-friendly hybrid polymer composites using pistachio shell powder and Aquilaria agallocha Roxb This study investigates the effects of incorporating pistachio shell powder and a mixture of Aquilaria agallocha Roxb (AAR) resin with epoxy on the mechanical, dynamic mechanical, thermal, and biodegradability properties of an epoxy composite. Filler loadings ranged from 10 to 35% by volume, in 5% increments. Scanning electron microscopy (SEM) revealed a uniform distribution of the hybrid polymer materials, particularly at 30% natural resin content, enhancing the load-bearing capacity of the composites. The addition of pistachio shell powder and AAR resin significantly improved the flexural modulus and strength of the composites. At a filler volume of 35%, the hybrid polymer exhibited a maximum impact resistance of 2,718 J/m<sup>2</sup>, demonstrating increased energy absorption. Moreover, the hybrid system enhanced the damping factor by up to 30%, suggesting superior dynamic mechanical performance. Thermogravimetric analysis (TGA) indicated that the hybrid composites displayed better thermal stability compared to pure epoxy resin. These findings suggest that the combination of pistachio shell powder and AAR natural resin offers a sustainable approach to reinforcing epoxy-based composites, providing improved mechanical and thermal performance for potential industrial applications. Composite material ; Shell (structure) ; Materials science ; Polymer ; Environmentally friendly ; Biology ; Ecology Natural Fiber Reinforced Composites ; Wood and Agarwood Research ; Wood Treatment and Properties
Authors: Zeina Abdallah | James W. Pomeroy | Nicolas Blasakis | Athanasios Baltopoulos | Martin Kuball
Source: ACS Applied Electronic Materials (article, 2024-06-27)
Field: Materials Science — Materials Chemistry

Simultaneous Measurement of Thermal Conductivity and Volumetric Heat Capacity of Thermal Interface Materials Using Thermoreflectance Thermal interface materials are crucial to minimize the thermal resistance between a semiconductor device and a heat sink, especially for high-power electronic devices, which are susceptible to self-heating-induced failures. The effectiveness of these interface materials depends on their low thermal contact resistance coupled with high thermal conductivity. Various characterization techniques are used to determine the thermal properties of the thermal interface materials. However, their bulk or free-standing thermal properties are typically assessed rather than their thermal performance when applied as a thin layer in real application. In this study, we introduce a low-frequency range frequency domain thermoreflectance method that can measure the effective thermal conductivity and volumetric heat capacity of thermal interface materials simultaneously in situ, illustrated on silver-filled thermal interface material samples, offering a distinct advantage over traditional techniques such as ASTM D5470. Monte Carlo fitting is used to quantify the thermal conductivities and heat capacities and their uncertainties, which are compared to a more efficient least-squares method. Thermal conductivity ; Thermal grease ; Thermal resistance ; Materials science ; Thermal effusivity ; Thermal contact conductance ; Thermal ; Heat sink ; Thermal conduction ; Thermal conductivity measurement ; Thermal diffusivity ; Thermal contact ; Composite material ; Thermal transmittance ; Interface (matter) ; Characterization (materials science) ; Heat capacity ; Mechanical engineering ; Thermodynamics ; Nanotechnology ; Engineering Thermal properties of materials ; Heat Transfer and Optimization ; Thermal Radiation and Cooling Technologies
Authors: Justyna Rogacka | Patryk Pakuła | Bartosz Mazur | Lucyna Firlej | Bogdan Kuchta
Source: Chemical Engineering Journal (article, 2024-03-01)
Field: Chemistry — Inorganic Chemistry

Advancing biogas purification: A systematic numerical study of MOF performance under humid conditions The adsorption of gases in nanopores represents a promising engineering tool applicable for gas storage and separation. This study provides a comprehensive evaluation of metal–organic frameworks (MOFs) for biogas purification, with a specific focus on their performance under humid conditions. Beginning with 22 structures identified in the literature as potential top sorbents, we employ numerical simulations of adsorption and kinetic selectivity to identify the best-performing MOFs. The research reveals that the presence of water significantly impacts the biogas separation process due to water clustering, which notably affects CO2 adsorption. The simulations also indicate variations in regenerability and selective adsorption among the initially selected MOFs in wet conditions. These findings underscore the effectiveness of high-throughput numerical screening in identifying materials with specific properties and ensuring stable performance under varying environmental conditions. Biogas ; Adsorption ; Metal-organic framework ; Process engineering ; Gas separation ; Materials science ; Chemical engineering ; Environmental science ; Nanopore ; Waste management ; Nanotechnology ; Chemistry ; Engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Covalent Organic Framework Applications
Authors: Jamal Alsadi | Ameen Alawneh | Ahmed Ali Khatatbeh | Mutaz Abdel Wahed | Mustafa Alseafan | Saleh Ali Alomari
Source: Polymers (article, 2024-12-03)
Field: Materials Science — Polymers and Plastics

Evaluating Processing Parameter Effects on Polymer Grades and Plastic Coloring: Insights from Experimental Design and Characterization Studies Resolving material and processing issues is essential to improving formulations and attaining accurate color matching in blending. Two transparent polycarbonate resins made up the blend: PC1, which made up 33% of the mixture with a Melt Flow Index (MFI) of 25 g/min, and PC2, which made up 67% of the mixture with an MFI of 65 g/min. This study employed data mining and a well-structured experiment using Design of Experiment (DoE) software-8 to investigate the effects of various processing temperatures on identical material formulations. The primary objective was to understand the influence of the operating conditions on the viscosity of a red letdown pigment made of polycarbonate, both with additive (WA) and without additive (WOA). The study analyzed the effects of processing parameters and rheological properties using a co-rotating twin-screw extruder. Rheology, Fourier-Transform Infrared Spectroscopy (FTIR), and Scanning Electron Microscopy (SEM) were employed to compare results and evaluate their impact on minimizing color discrepancies and improving Single-Pass Color Uniformity. Rheology ; Materials science ; Plastics extrusion ; Polycarbonate ; Fourier transform infrared spectroscopy ; Melt flow index ; Viscosity ; Composite material ; Scanning electron microscope ; Design of experiments ; Polymer ; Characterization (materials science) ; Chemical engineering ; Mathematics ; Copolymer ; Nanotechnology Textile materials and evaluations
Authors: Varun Ananth | Justin J. Sanders | Melih Yilmaz | Bo Wen | Sewoong Oh | William Stafford Noble
Source: Bioinformatics (article, 2024-06-28)
Field: Chemistry — Spectroscopy

A learned score function improves the power of mass spectrometry database search To test this hypothesis, we re-engineered Casanovo, which has been shown to provide state-of-the-art de novo sequencing capabilities, to assign scores to given peptide-spectrum pairs. We then evaluated the statistical power of this Casanovo score function, Casanovo-DB, to detect peptides on a benchmark of three mass spectrometry runs from three different species. In addition, we show that re-scoring with the Percolator post-processor benefits Casanovo-DB more than other score functions, further increasing the number of detected peptides. Database search engine ; Benchmark (surveying) ; Computer science ; Function (biology) ; Sequence database ; Database ; Data mining ; Computational biology ; Artificial intelligence ; Search engine ; Biology ; Information retrieval ; Genetics Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Machine Learning in Bioinformatics
Authors: Hüseyin Özdemir | Özkan Özbek | Ömer Yavuz Bozkurt | Ahmet Erkliğ
Source: Polymer Composites (article, 2024-03-05)
Field: Materials Science — General Materials Science

Buckling characteristics of nano‐silica doped carbon fiber reinforced composites having cutouts Abstract The current study presents an experimental investigation devoted to the nano‐silica and cutout effects on the axial and lateral buckling responses of carbon/epoxy fiber‐reinforced composite laminates. To this end, specimens manufactured by vacuum bagging after hand layup technique were prepared at various amounts of nano‐silica (0.5%, 1.0%, 1.5%, 2.0%, and 3.0% by weight) incorporated into epoxy resin. Furthermore, semi‐circular and circular cutouts were opened on specimens to understand cutout effect on buckling characteristics of specimens. The results demonstrated that nano‐silica had a significant effect on buckling behaviors of the carbon fiber‐reinforced composites. Regardless of cutout presences, maximum critical axial (393.33 N, 361.67 N, 320 N for W, C and S) and lateral buckling loads (34.67 N, 33 N, 32.33 N for W, C and S), were achieved from the samples having 1.5 wt. % nano‐silica. In specimens having no cutout, maximum improvements of 72.26% in axial and 48.6% in lateral directions were achieved from the specimens having 1.5 wt. % nano‐silica content. A further amount of nano‐silica addition decreased the resistance to buckling of the specimens. Also, the presence of cutouts on the specimens led to decreases in critical loads. The decreases of 1.5 wt. % nano‐silica doped specimens without cutout in the axial and lateral critical buckling loads, respectively, were seen as 22.9% and 7.24% for circular cutout, 8.75% and 5.06% for semi‐circular cutout. It was concluded that cutout processing and nano‐silica additions should be taken into consideration in a material that may be exposed the buckling failures. Highlights Nano‐silica impact on buckling behaviors of carbon fiber‐reinforced composites Cutout effects on buckling properties of carbon fiber‐reinforced composites Failure modes of carbon fiber‐reinforced composites with nano‐silica particles Findings showed that 1.5 wt. % nano‐silica inclusion exhibited the best values for buckling. Materials science ; Composite material ; Buckling ; Nano- ; Doping ; Fiber ; Carbon fibers ; Composite number Material Properties and Applications ; Tribology and Wear Analysis ; Carbon Nanotubes in Composites
Authors: Venkatesan Kamalakannan | Srinivasan Rajaram | Jenish Iyyadurai | A. Felix Sahayaraj
Source:  (article, 2024-02-06)
Field: Materials Science — Polymers and Plastics

Fundamental Study on Influence of Independent Factors on Response Variable Using Response Surface Methodology and Taguchi Method Optimization approaches provide a strong foundation for analyzing and forecasting actions within a selected domain. This approach may be used to assess the extent of the effect of input variables on responses. There are several optimization tools and methodologies available, but each has its numerical approach and degree of accuracy with experimental data. As a result, several optimization methods are constantly evolving, and many new studies have focused on them. This study analyzes new optimization approaches employed to handle the issue of the location and size of distributed generating units for diverse applications, particularly focusing on tribological aspects. In addition, this work examines the modern technological, technical, economic, and regulatory factors that have created interest in distributed generation integration, as well as an overview of the challenges that must be overcome. Finally, it evaluates all relevant strategies for integrating dispersed generation from renewable energy sources using optimization techniques. The main methods of Response Surface Methodology (RSM) and the Taguchi optimization technique were chosen because they have been used in many technical investigations and provide more significant predictions. Response surface methodology ; Taguchi methods ; Variable (mathematics) ; Computer science ; Mathematics ; Machine learning ; Mathematical analysis Natural Fiber Reinforced Composites ; Optimal Experimental Design Methods ; Structural Behavior of Reinforced Concrete
Authors: Roxana-Maria Amărandi | Luminița Marin | Brînduşa Drăgoi | Andrei Neamțu
Source: Molecular Pharmaceutics (article, 2024-11-08)
Field: Materials Science — Biomaterials

A Coarse-Grained Molecular Dynamics Perspective on the Release of 5-Fluorouracil from Liposomes Liposomes, small bilayer phospholipid-containing vesicles, are frequently used to ensure slow drug release for a prolonged and improved therapeutic effect. Nevertheless, current findings on the membrane affinity and permeability of the anticancer agent 5-fluorouracil (5-FU) are confounding, which leads to a lack of a clear understanding of how lipid composition impacts the distribution of 5-FU within liposomal structures and its delivery. In the current work, we report a comprehensive coarse-grained molecular dynamics (CGMD) investigation on the influence of cholesterol (CHOL) and the cationic lipid 1,2-dioleoyl-3-trimethylammonium-propane (DOTAP) on the partitioning of 5-FU in 1,2-dipalmitoyl-<i>sn</i>-glycero-3-phosphocholine (DPPC) double-bilayer systems, as well as its in vitro release from liposomes with identical lipid compositions. Our results show that 5-FU tends to accumulate at the water-lipid interface, in the vicinity of polar headgroups, without partitioning in the hydrophobic tail region. At the same time, the presence of CHOL proportionally increases the distribution of this drug in the interbilayer aqueous space, decreasing the drug's affinity toward the membrane polar head region, while DOTAP has only a slight effect on drug distribution. Thus, it is expected that 5-FU will be released slower from CHOL-containing DPPC liposomes but not DOTAP-containing vesicles. However, in vitro release studies showed that the release kinetics of 5-FU from DPPC vesicles is not influenced by the presence of CHOL and that the incorporation of 10 mol % DOTAP leads to the best release profile for 5-FU, highlighting the complexity of nanocarrier drug release kinetics. We hypothesize that the initial rapid release seen in dialysis experiments is not related to drug membrane permeability but rather to 5-FU adsorbed on the outer surface of liposomes. Liposome ; Fluorouracil ; Perspective (graphical) ; Chemistry ; Dynamics (music) ; Molecular dynamics ; Nanotechnology ; Computer science ; Materials science ; Medicine ; Biochemistry ; Physics ; Computational chemistry ; Internal medicine ; Chemotherapy Nanoparticle-Based Drug Delivery ; Lipid Membrane Structure and Behavior ; Enzyme Structure and Function
Authors: Darija Knežević Ratković | Radovan Kukobat | Irena Kasagić‐Vujanović
Source: Journal of Separation Science (article, 2024-05-01)
Field: Chemistry — Spectroscopy

Retention mechanisms of amitriptyline and its impurities on amide, amino, diol, and silica columns in hydrophilic interaction liquid chromatography Hydrophilic interaction liquid chromatography (HILIC) has been widely applied to challenging analysis in biomedical and pharmaceutical fields, bridging the gap between normal-phase high-performance liquid chromatography and reversed-phase high-performance liquid chromatography (RP-HPLC). This paper comprehensively explores the retention mechanisms of amitriptyline and its impurities A, B, C, D, F, and G on amide, amino, diol, and silica columns. Dual HILIC/RP-HPLC retention mechanisms were developed, and transitional points between HILIC and RP-HPLC mechanisms were calculated on amide, diol, and silica columns. Adsorption and partition contributions to overall retention mechanisms were evaluated using Python software in HILIC and RP-HPLC regions. The cation exchange mechanism dominates overall retention for ionized analytes in the silica column (R<sup>2</sup> > 0.995), whereas the retention of ionized analytes increases with pH. Impacts of acetonitrile content, buffer ionic strength, and pH, along with their interactions on the retention of ionized analytes in the silica column, were determined using the chemometric approach. Acetonitrile content showed the most significant impact on the retention mechanisms. These findings highlight that a detailed investigation into retention mechanisms provides notable insights into factors influencing analyte retention and separation, promising valuable guidance for future analysis. Hydrophilic interaction chromatography ; Chemistry ; Chromatography ; High-performance liquid chromatography ; Analyte ; Acetonitrile ; Amide ; Organic chemistry Analytical Chemistry and Chromatography ; Chromatography in Natural Products ; Microfluidic and Capillary Electrophoresis Applications