jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Guanyu Zhang | Ao Zhen | Jinlin Chen | Bohong Du | Feng Luo | Jiehua Li | Hong Tan
Source: Polymers (article, 2023-04-04)
Field: Materials Science — Biomaterials

In Vitro Effects of Waterborne Polyurethane 3D Scaffolds Containing Poly(lactic-co-glycolic acid)s of Different Lactic Acid/Glycolic Acid Ratios on the Inflammatory Response The physical and chemical properties of tissue engineering scaffolds have considerable effects on the inflammatory response at the implant site in soft tissue repair. The development of inflammation-modulating polymer scaffolds for soft tissue repair is attracting increasing attention. In this study, in order to regulate the inflammatory response at the implant site, a series of waterborne polyurethane (WPU) scaffolds with different properties were synthesized using polyethylene glycol (PEG), polycaprolactone (PCL) and poly (lactic acid)-glycolic acid copolymers (PLGAs) with three lactic acid/glycolic acid (LA/GA) ratios as the soft segments. Then, scaffolds were obtained using freeze-drying. The WPU scaffolds exhibited a porous cellular structure, high porosity, proper mechanical properties for repairing nerve tissue and an adjustable degradation rate. In vitro cellular experiments showed that the degradation solution possessed high biocompatibility. The in vitro inflammatory response of C57BL/6 mouse brain microglia (immortalized) (BV2) cells demonstrated that the LA/GA ratio of the PLGA in WPU scaffolds can regulate the external inflammatory response by altering the secretion of IL-10 and TNF-α. Even the IL-10/TNF-α of PU5050 (3.64) reached 69 times that of the control group (0.053). The results of the PC12 culture on the scaffolds showed that the scaffolds had positive effects on the growth, proliferation and differentiation of nerve cells and could even promote the formation of synapses. Overall, these scaffolds, particularly the PU5050, indeed prevent BV2 cells from differentiating into a pro-inflammatory M1 phenotype, which makes them promising candidates for reducing the inflammatory response and repairing nerve tissue. Furthermore, PU5050 had the best effect on preventing the transformation of BV2 cells into the pro-inflammatory M1 phenotype. Glycolic acid ; Lactic acid ; Polyurethane ; Chemistry ; In vitro ; Nuclear chemistry ; Materials science ; Organic chemistry ; Biochemistry ; Bacteria ; Biology Electrospun Nanofibers in Biomedical Applications ; Wound Healing and Treatments ; Bone Tissue Engineering Materials
Authors: Naoki Yamada | Yutaka Oya | Nobuhiko Kato | Kazuki Mori | Jun Koyanagi
Source: Molecules (article, 2023-03-17)
Field: Materials Science — Polymers and Plastics

A Molecular Dynamics Simulation for Thermal Activation Process in Covalent Bond Dissociation of a Crosslinked Thermosetting Polymer A novel algorithm for covalent bond dissociation is developed to accurately predict fracture behavior of thermosetting polymers via molecular dynamics simulation. This algorithm is based on the Monte Carlo method that considers the difference in local strain and bond-dissociation energies to reproduce a thermally activated process in a covalent bond dissociation. This study demonstrates the effectiveness of this algorithm in predicting the stress-strain relationship of fully crosslinked thermosetting polymers under uniaxial tensile conditions. Our results indicate that the bond-dissociation energy plays an important role in reproducing the brittle fracture behavior of a thermosetting polymer by affecting the number of covalent bonds that are dissociated simultaneously. Thermosetting polymer ; Covalent bond ; Dissociation (chemistry) ; Materials science ; Polymer ; Molecular dynamics ; Molecule ; Polymer chemistry ; Composite material ; Computational chemistry ; Chemistry ; Physical chemistry ; Organic chemistry Polymer crystallization and properties ; Epoxy Resin Curing Processes ; Thermal and Kinetic Analysis
Authors: Jinghua Wang | Xiang Li | Wancheng Wang | Fan Wang | Quancheng Liu | Lei Yan
Source: Sensors (article, 2023-01-04)
Field: Chemistry — Analytical Chemistry

Research on Rapid and Low-Cost Spectral Device for the Estimation of the Quality Attributes of Tea Tree Leaves Tea polyphenols, amino acids, soluble sugars, and other ingredients in fresh tea leaves are the key parameters of tea quality. In this research, a tea leaf ingredient estimation sensor was developed based on a multi-channel spectral sensor. The experiment showed that the device could effectively acquire 700-1000 nm spectral data of tea tree leaves and could display the ingredients of leaf samples in real time through the visual interactive interface. The spectral data of <i>Fuding</i> white tea tree leaves acquired by the detection device were used to build an ingredient content prediction model based on the ridge regression model and random forest algorithm. As a result, the prediction model based on the random forest algorithm with better prediction performance was loaded into the ingredient detection device. Verification experiment showed that the root mean square error (RMSE) and determination coefficient (R<sup>2</sup>) in the prediction were, respectively, as follows: moisture content (1.61 and 0.35), free amino acid content (0.16 and 0.79), tea polyphenol content (1.35 and 0.28), sugar content (0.14 and 0.33), nitrogen content (1.15 and 0.91), and chlorophyll content (0.02 and 0.97). As a result, the device can predict some parameters with high accuracy (nitrogen, chlorophyll, free amino acid) but some of them with lower accuracy (moisture, polyphenol, sugar) based on the R<sup>2</sup> values. The tea leaf ingredient estimation sensor could realize rapid non-destructive detection of key ingredients affecting tea quality, which is conducive to real-time monitoring of the current quality of tea leaves, evaluating the status during tea tree growth, and improving the quality of tea production. The application of this research will be helpful for the automatic management of tea plantations. Quality (philosophy) ; Tree (set theory) ; Estimation ; Computer science ; Reliability engineering ; Mathematics ; Engineering ; Systems engineering ; Physics Spectroscopy and Chemometric Analyses ; Remote Sensing and Land Use ; Advanced Chemical Sensor Technologies
Authors: Maria-Loredana Soran | Mariana Bocșa | Stelian Pintea | Adina Stegarescu | Ildikó Lung | Ocsana Opriș
Source: Applied Sciences (article, 2023-12-20)
Field: Chemistry — Analytical Chemistry

Commercially Biochar Applied for Tartrazine Removal from Aqueous Solutions Biochar gained attention due to its definite physico-chemical characteristics and because it is a cost-effective and efficient adsorbent. In this paper, commercial biochar was tested for the removal of tartrazine from aqueous solutions. Thus, the optimum experimental conditions were determined for several parameters (pH, temperature, initial concentration of tartrazine, biochar dose, and contact time). The concentration of tartrazine residues was determined using UV-Vis spectrophotometry. The best experimental results were obtained at 1 mg L−1 concentration of tartrazine, pH 2, 30 °C, 18 min, and 0.9 g L−1 adsorbent dose. The maximum removal efficiency of tartrazine obtained in optimum conditions was 90.18%. The experimental data were analyzed by the isotherm and kinetic models. The isotherm and kinetics of tartrazine removal on biochar follow the Langmuir isotherm and pseudo-second-order kinetics, respectively. According to the Langmuir isotherm model, the biochar showed a maximum adsorption capacity of 3.28 mg g−1. In addition, biochar demonstrated a good reuse potential and therefore can be used for the removal of tartrazine from aqueous solutions. Tartrazine ; Biochar ; Aqueous solution ; Langmuir adsorption model ; Chemistry ; Adsorption ; Kinetics ; Nuclear chemistry ; Chromatography ; Langmuir ; Organic chemistry ; Pyrolysis Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Mercury impact and mitigation studies
Authors: Tobias Heinrich | Hung-Tzu Chang | Sergey Zayko | Kai Roßnagel | Murat Sivis | Claus Ropers
Source: Physical Review X (article, 2023-06-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electronic and Structural Fingerprints of Charge-Density-Wave Excitations in Extreme Ultraviolet Transient Absorption Spectroscopy Measurements of titanium diselenide differentiate between the material's optical phonons and charge-density-wave excitations, showing the use of tabletop extreme ultraviolet spectroscopy to probe charge-density-wave dynamics. Spectroscopy ; Ultrafast laser spectroscopy ; Materials science ; Extreme ultraviolet ; Phonon ; Charge density wave ; Charge (physics) ; Atomic physics ; Absorption spectroscopy ; Charge density ; Molecular physics ; Absorption (acoustics) ; Ultraviolet ; Optoelectronics ; Physics ; Laser ; Optics ; Condensed matter physics ; Superconductivity Organic and Molecular Conductors Research ; Chalcogenide Semiconductor Thin Films ; Solid-state spectroscopy and crystallography
Authors: Daniel Torres | Jérome Bailly | Miguel Bernal | Leonardo Bertolucci Coelho | Jon Ustarroz
Source: Journal of Solid State Electrochemistry (article, 2023-12-15)
Field: Chemistry — Electrochemistry

Electrochemical nucleation and the role of the surface state: unraveling activity distributions with a cross-system examination and a local electrochemistry approach Nucleation ; Overpotential ; Chemical physics ; Electrochemistry ; Electrochemical potential ; Materials science ; Electrochemical cell ; Polarization (electrochemistry) ; Electrochemical energy conversion ; Nanotechnology ; Electrode ; Chemistry ; Thermodynamics ; Physical chemistry ; Physics Electrochemical Analysis and Applications ; Anodic Oxide Films and Nanostructures ; Electrodeposition and Electroless Coatings
Authors: Marc Graille | Sophie Sacquin‐Mora | Antoine Taly
Source: Journal of Chemical Information and Modeling (review, 2023-06-12)
Field: Materials Science — Materials Chemistry

Best Practices of Using AI-Based Models in Crystallography and Their Impact in Structural Biology The recent breakthrough made in the field of three-dimensional (3D) structure prediction by artificial intelligence softwares, such as initially AlphaFold2 (AF2) and RosettaFold (RF) and more recently large Language Models (LLM), has revolutionized the field of structural biology in particular and also biology as a whole. These models have clearly generated great enthusiasm within the scientific community, and different applications of these 3D predictions are regularly described in scientific articles, demonstrating the impact of these high-quality models. Despite the acknowledged high accuracy of these models in general, it seems important to make users of these models aware of the wealth of information they offer and to encourage them to make the best use of them. Here, we focus on the impact of these models in a specific application by structural biologists using X-ray crystallography. We propose guidelines to prepare models to be used for molecular replacement trials to solve the phase problem. We also encourage colleagues to share as much detail as possible about how they use these models in their research, where the models did not yield correct molecular replacement solutions, and how these predictions fit with their experimental 3D structure. We feel this is important to improve the pipelines using these models and also to get feedback on their overall quality. Computer science ; Data science ; Field (mathematics) ; Quality (philosophy) ; Enthusiasm ; Management science ; Artificial intelligence ; Engineering ; Psychology ; Mathematics ; Physics Enzyme Structure and Function ; Protein Structure and Dynamics ; Genomics and Phylogenetic Studies
Authors: Daniel Martínez-Fernández | Miguel Herranz | Katerina Foteinopoulou | Nikos Ch. Karayiannis | Manuel Laso
Source: Preprints.org (preprint, 2023-01-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Local and Global Order in Dense Packings of Semi-flexible Polymers of Hard Spheres The local and global order in dense packings of linear, semi-flexible polymers of tangent hard spheres are studied by employing extensive Monte Carlo simulations at increasing volume fractions. Chain stiffness is controlled by a tunable harmonic potential for the bending angle whose intensity dictates the rigidity of the polymer backbone as a function of the bending constant and equilibrium angle. The studied angles range from acute to obtuse ones, reaching the limit of rod-like polymers. We analyze how packing density and chain stiffness affect the ability of chains to self-organize at the local and global levels. The former corresponds to crystallinity as quantified by the Characteristic Crystallographic Element (CCE) norm descriptor, while the latter is computed through the scalar orientational order parameter. In all cases, we identify the critical volume fraction for the phase transition and gauge the established crystal morphologies, developing a complete phase diagram as a function of packing density and equilibrium bending angle. A plethora of structures is obtained, ranging from random hexagonal closed packed morphologies of mixed character and almost perfect face centered cubic (FCC) and hexagonal close-packed (HCP) crystals at the level of monomers, to nematic mesophases, with prolate and oblate mesogens at the level of chains. For rod-like chains, hysteresis is observed between the establishment of long-range nematic order and crystallization, while for right-angle chains both transitions are synchronized. A comparison is also provided against the analogous packings of monomeric and fully flexible chains of hard spheres. Materials science ; Liquid crystal ; Persistence length ; Polymer ; Crystallography ; Condensed matter physics ; Physics ; Chemistry ; Composite material Liquid Crystal Research Advancements ; Advanced Materials and Mechanics ; Material Dynamics and Properties
Authors: Shiva K. Angala | Ana Carreras‐González | Emilie Huc‐Claustre | Itxaso Anso | Davinder Kaur | Victoria Jones | Zuzana Palčeková | Juan M. Belardinelli | Célia Regina Sousa da Silva | Libin Shi | Nawel Slama | Christine Houssin | Annaı̈k Quémard | Michael McNeil | Marcelo E. Guerin | Mary Jackson
Source: Nature Communications (article, 2023-10-23)
Field: Chemistry — Organic Chemistry

Acylation of glycerolipids in mycobacteria We report on the existence of two phosphatidic acid biosynthetic pathways in mycobacteria, a classical one wherein the acylation of the sn-1 position of glycerol-3-phosphate (G3P) precedes that of sn-2 and another wherein acylations proceed in the reverse order. Two unique acyltransferases, PlsM and PlsB2, participate in both pathways and hold the key to the unusual positional distribution of acyl chains typifying mycobacterial glycerolipids wherein unsaturated substituents principally esterify position sn-1 and palmitoyl principally occupies position sn-2. While PlsM selectively transfers a palmitoyl chain to the sn-2 position of G3P and sn-1-lysophosphatidic acid (LPA), PlsB2 preferentially transfers a stearoyl or oleoyl chain to the sn-1 position of G3P and an oleyl chain to sn-2-LPA. PlsM is the first example of an sn-2 G3P acyltransferase outside the plant kingdom and PlsB2 the first example of a 2-acyl-G3P acyltransferase. Both enzymes are unique in their ability to catalyze acyl transfer to both G3P and LPA. Acyltransferases ; Lysophosphatidic acid ; Acylation ; Acyltransferase ; Phosphatidic acid ; Stereochemistry ; Acyl group ; Biochemistry ; Enzyme ; Chemistry ; Biosynthesis ; Phospholipid ; Organic chemistry ; Receptor ; Membrane Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; RNA and protein synthesis mechanisms
Authors: A.M. Gabay | Chaoya Han | Chaoying Ni | G. C. Hadjipanayis
Source: Journal of Alloys and Compounds (article, 2023-07-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Phase equilibria in iron-rich Sm–Fe–Ti and Sm–(Fe,Co)–Ti alloys at 1100–1200 °C Phase (matter) ; Materials science ; Thermomagnetic convection ; Phase diagram ; Electron microprobe ; Ternary operation ; Intermetallic ; Magnetization ; Stoichiometry ; Crystallography ; Analytical Chemistry (journal) ; Thermodynamics ; Metallurgy ; Chemistry ; Alloy ; Physical chemistry ; Physics ; Magnetic field Magnetic Properties of Alloys ; Magnetic Properties and Applications ; Hydrogen Storage and Materials
Authors: Oleg G. Perveitalov | В. В. Носов | A.M. Schipachev | А. И. Алехин
Source: Metals (article, 2023-07-15)
Field: Materials Science — Materials Chemistry

Thermally Activated Crack Growth and Fracture Toughness Evaluation of Pipeline Steels Using Acoustic Emission The article presents an approach to assessing the fracture toughness of structural alloys based on thermally activated crack growth and recording acoustic emission signals. The kinetic and structural features of the stable growth of the initiated crack are estimated using a multilevel acoustic emission model based on the time dependence of the logarithm of the cumulative acoustic emission count. The article provides an evaluation of the stable kinetic constants included in the equation of the thermal fluctuation steps of a crack according to literature sources and using the acoustic emission method. It is shown that parameters such as activation energy, activation area before the crack tip, and the rate of non-activation crack growth are stable and show a satisfactory correspondence between the reference literature and real experiments. The approach does not require a set of laboratory experiments to determine the empirical constants of traditional crack growth rate equations, and it also differs in that it takes into account the unique features of the destruction of a particular specimen or technological equipment and allows for a non-destructive assessment of fracture toughness. The values obtained are conservative. The concentration criterion of destruction requires further investigation. Acoustic emission ; Fracture toughness ; Materials science ; Logarithm ; Kinetic energy ; Activation energy ; Strain energy release rate ; Composite material ; Fracture (geology) ; Constant (computer programming) ; Crack growth resistance curve ; Fracture mechanics ; Toughness ; Mechanics ; Crack closure ; Mathematics ; Chemistry ; Computer science ; Mathematical analysis ; Physics ; Classical mechanics Material Properties and Failure Mechanisms ; Engineering Diagnostics and Reliability ; Fatigue and fracture mechanics
Authors: Rong Huang | Yong Xu | Борис Н. Кузнецов | Sun Meitao | Xin Zhou | Jing Luo | Kankan Jiang
Source: Frontiers in Bioengineering and Biotechnology (article, 2023-03-15)
Field: Materials Science — Biomaterials

Enhanced hybrid hydrogel based on wheat husk lignin-rich nanocellulose for effective dye removal Polyvinyl alcohol (PVA) hydrogels were enhanced mechanically through the addition of lignin-rich nanocellulose (LCN), soluble ash (SA) and montmorillonite (MMT) for dye removal. The hybrid hydrogels reinforced with 33.3 wt% of LCN had a 163.0% increase in storage modulus as compared to the PVA/0LCN-33.3SM hydrogel. LCN can be added to the PVA hydrogel to alter its rheological properties. Additionally, hybrid hydrogels were highly efficient in removing methylene blue from wastewater, which was attributed to the synergistic effects of the PVA matrix supporting embedded LCN, MMT, and SA. The adsorption time (0-90 min) showed that the hydrogels containing MMT and SA had high removal efficiency, and the adsorption of methylene blue (MB) by PVA/20LCN-13.3SM was greater than 95.7% at 30°C. It was found that MB efficiency decreased with a high MMT and SA content. Our study provided a new method for the fabrication of polymers-based eco-friendly, low-cost and robust physical hydrogels for the MB removal. Self-healing hydrogels ; Nanocellulose ; Polyvinyl alcohol ; Methylene blue ; Adsorption ; Chemical engineering ; Montmorillonite ; Materials science ; Lignin ; Polymer ; Husk ; Cellulose ; Chemistry ; Polymer chemistry ; Composite material ; Organic chemistry ; Catalysis Advanced Cellulose Research Studies ; Lignin and Wood Chemistry ; Electrospun Nanofibers in Biomedical Applications
Authors: Haruka Tobita | Yuki Namiuchi | Takumi Komura | Hiroaki Imai | Koki Obinata | Masato Okada | Yasuhiko Igarashi | Yuya Oaki
Source: Energy Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Capacity-prediction models for organic anode-active materials of lithium-ion batteries: advances in predictors using small data A capacity prediction model for organic anode active materials was constructed using sparse modeling for small data. The new model was validated in terms of the prediction accuracy, validity of the descriptors, and amount of the training data. Anode ; Lithium (medication) ; Predictive modelling ; Computer science ; Materials science ; Ion ; Data mining ; Machine learning ; Chemistry ; Electrode ; Medicine Machine Learning in Materials Science ; Advanced Battery Technologies Research ; Advancements in Battery Materials
Authors: Zhehong Lu | Ziqiang Zhu | Yulong Zhang | Chenyang Wang | Haoran Bai | Guangpu Zhang | Yubing Hu | Wei Jiang
Source: Polymers (article, 2023-03-30)
Field: Materials Science — Polymers and Plastics

Enhancing the Anti-Migration Performance and Mechanical Properties of EPDM Insulation through Functionalized GO The excessive migration of small molecular plasticizers in solid propellants may lead to debonding and changes in combustion characteristics, affecting the safety of solid rocket motors. Herein, two functionalized graphene oxides (GO) were used to enhance the anti-migration performance of EPDM insulation. GO, 3-Aminopropyltriethoxysilane-modified GO (AGO) and octadecylamine-modified GO (HGO) were filled into EPDM to fabricate EPDM insulation. The anti-migration properties and migration kinetics of EPDM insulations were studied using immersion tests. Moreover, the mechanical properties, including the tensile properties, crosslink density, hardness, and aging resistance of different EPDM insulations, were also explored. Compared with GO, AGO, and HGO obviously enhanced the anti-migration and mechanical properties of the EPDM insulations. This study shows that the anti-migration performance of EPDM insulation can be enhanced by functionalized GO. Materials science ; Composite material ; Propellant ; Plasticizer ; Ultimate tensile strength ; Solid-fuel rocket ; EPDM rubber ; Natural rubber Polymer Nanocomposites and Properties ; Energetic Materials and Combustion ; Polymer Nanocomposite Synthesis and Irradiation