jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Camilla Beneduce | Diogo E. P. Pinto | Petr Šulc | Francesco Sciortino | John Russo
Source: The Journal of Chemical Physics (article, 2023-03-30)
Field: Materials Science — Materials Chemistry

Two-step nucleation in a binary mixture of patchy particles Nucleation in systems with a metastable liquid-gas critical point is the prototypical example of a two-step nucleation process in which the appearance of the critical nucleus is preceded by the formation of a liquid-like density fluctuation. So far, the majority of studies on colloidal and protein crystallization have focused on one-component systems, and we are lacking a clear description of two-step nucleation processes in multicomponent systems, where critical fluctuations involve coupled density and concentration inhomogeneities. Here, we examine the nucleation process of a binary mixture of patchy particles designed to nucleate into a diamond lattice. By combining Gibbs-ensemble simulations and direct nucleation simulations over a wide range of thermodynamic conditions, we are able to pin down the role of the liquid-gas metastable phase diagram on the nucleation process. In particular, we show that the strongest enhancement of crystallization occurs at an azeotropic point with the same stoichiometric composition of the crystal. Nucleation ; Metastability ; Crystallization ; Phase diagram ; Critical point (mathematics) ; Thermodynamics ; Binary number ; Chemical physics ; Materials science ; Phase (matter) ; Chemistry ; Physics Pickering emulsions and particle stabilization ; Material Dynamics and Properties ; Proteins in Food Systems
Authors: Priyank Shyam | Frederik Holm Gjørup | Mathias Mørch | Amalie P. Laursen | Anna Zink Eikeland | I. Kantor | Mads R. V. Jørgensen | Mogens Christensen
Source: Applied Materials Today (article, 2023-10-21)
Field: Materials Science — Materials Chemistry

Sintering in seconds, elucidated by millisecond in situ diffraction Materials, when sintered at high temperatures, undergo structural changes on multiple, hierarchical length scales but getting realtime information on these changes is difficult. To address this challenge, we developed a custom-built sample environment that allows us to investigate the structural evolution of materials during sintering using high-energy two-dimensional synchrotron X-ray diffraction (2D-XRD). Changes in the structure of SrFe12O19 ceramic magnet at multiple length scales were tracked in situ and modelled with millisecond time-resolution. In addition, we also demonstrated the ability to perform quantitative texture analysis from individual 2D-XRD images with a time resolution of 4 ms each. Owing to the high brightness X-ray source and advanced X-ray detectors, the evolution of crystallographic texture could be followed during sintering. This in situ approach can aid understanding of the synthesis–structure–property relationships in sintered materials, enabling the development of improved functional materials. Sintering ; Materials science ; Millisecond ; Synchrotron ; Diffraction ; Texture (cosmology) ; Ceramic ; Brightness ; In situ ; X-ray crystallography ; Composite material ; Computer science ; Optics ; Physics ; Image (mathematics) ; Artificial intelligence X-ray Diffraction in Crystallography ; Advanced Condensed Matter Physics ; Magnetic Properties and Synthesis of Ferrites
Authors: René Gerardo Escobedo-González | Edgar Daniel Moyers-Montoya | Carlos A. Perez | Perla E. García‐Casillas | René Miranda | María Inés Nicolás‐Vázquez
Source: International Journal of Molecular Sciences (article, 2023-05-18)
Field: Materials Science — Biomaterials

In Silico Study of Novel Cyclodextrin Inclusion Complexes of Polycaprolactone and Its Correlation with Skin Regeneration Three novel biomaterials obtained via inclusion complexes of β-cyclodextrin, 6-deoxi-6-amino-β-cyclodextrin and epithelial growth factor grafted to 6-deoxi-6-amino-β-cyclodextrin with polycaprolactone. Furthermore, some physicochemical, toxicological and absorption properties were predicted using bioinformatics tools. The electronic, geometrical and spectroscopical calculated properties agree with the properties obtained via experimental methods, explaining the behaviors observed in each case. The interaction energy was obtained, and its values were -60.6, -20.9 and -17.1 kcal/mol for β-cyclodextrin/polycaprolactone followed by the 6-amino-β-cyclodextrin-polycaprolactone complex and finally the complex of epithelial growth factor anchored to 6-deoxy-6-amino-β-cyclodextrin/polycaprolactone. Additionally, the dipolar moments were calculated, achieving values of 3.2688, 5.9249 and 5.0998 Debye, respectively, and in addition the experimental wettability behavior of the studied materials has also been explained. It is important to note that the toxicological predictions suggested no mutagenic, tumorigenic or reproductive effects; moreover, an anti-inflammatory effect has been shown. Finally, the improvement in the cicatricial effect of the novel materials has been conveniently explained by comparing the poly-caprolactone data obtained in the experimental assessments. In silico ; Polycaprolactone ; Cyclodextrin ; Regeneration (biology) ; Chemistry ; Biology ; Biochemistry ; Cell biology ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Synthesis of Tetrazole Derivatives
Authors: Huijuan Ma | Peiliao Wang | Xiang Huang | Wenjie Mao | Zhiang Gong | Mao Zhang | Hui Zhu
Source: Metals (article, 2023-11-28)
Field: Materials Science — Materials Chemistry

Study on the Flow Behavior of 5052 Aluminum Alloy over a Wide Strain-Rate Range with a Constitutive Model Based on the Arrhenius Model Extension The formability at room temperature and low speed limits the application of aluminum alloy, while high strain rates positively improve the formability of materials. The constitutive behaviors of materials under high strain rates or impact loadings are significantly different from those under quasi-static conditions, while few constitutive models consider the effect of the mobile dislocation and forest dislocation evolution on the dynamic strain aging (DSA) over a wide strain-rate range. The 5052 aluminum alloy, of which the primary source of strain-hardening is dislocation–dislocation interaction, is widely used in manufacturing automotive covering parts and is considered one of the most promising alloys. Therefore, this study conducts uniaxial tensile tests on AA5052-O under conditions of temperatures ranging from 293 K to 473 K and strain rates ranging from 0.001 s−1 to 3000 s−1, and compares the stress–strain relationships of AA5052-O under different conditions to illustrate the constitutive relationship affected by the dislocation evolution over a wide strain-rate range. The Arrhenius model based on the thermal activation mechanism is modified and extended by considering the effects of dynamic strain aging (DSA), drag stress, and the evolution of mobile dislocation and forest dislocation. Thus, a new physics-based constitutive model for AA5052-O is proposed, which can well reflect the change in strain-rate sensitivity with the strain rate increasing. The mobile dislocation density and total dislocation density are predicted with a modified Kubin–Estrin (KE) model, and the influences of variable mobile dislocation on DSA and dislocation drag are discussed as well. In order to verify the reliability of the new constitutive model, the dislocation densities of the specimens before and after deformation are obtained with TEM and XRD, which are in good agreement with the predicted values. This study also compares the newly proposed model with classic constitutive models using multiple statistical evaluation methods, which shows that the new physics-based constitutive model has not only more clear physical meanings for its parameters but also has a higher prediction accuracy. Flow stress ; Materials science ; Dislocation ; Strain rate ; Formability ; Constitutive equation ; Strain hardening exponent ; Alloy ; Metallurgy ; Arrhenius equation ; Hardening (computing) ; Composite material ; Forensic engineering ; Thermodynamics ; Activation energy ; Physics ; Chemistry ; Engineering High-Velocity Impact and Material Behavior ; Microstructure and mechanical properties ; Metallurgy and Material Forming
Authors: Yajie Ding | Congcong Pei | Kai Li | Weikang Shu | Wenli Hu | Rongxin Li | Yu Zeng | Jingjing Wan
Source: Frontiers in Bioengineering and Biotechnology (article, 2023-01-20)
Field: Chemistry — Spectroscopy

Construction of a ternary component chip with enhanced desorption efficiency for laser desorption/ionization mass spectrometry based metabolic fingerprinting <b>Introduction:</b> <i>In vitro</i> metabolic fingerprinting encodes diverse diseases for clinical practice, while tedious sample pretreatment in bio-samples has largely hindered its universal application. Designed materials are highly demanded to construct diagnostic tools for high-throughput metabolic information extraction. <b>Results:</b> Herein, a ternary component chip composed of mesoporous silica substrate, plasmonic matrix, and perfluoroalkyl initiator is constructed for direct metabolic fingerprinting of biofluids by laser desorption/ionization mass spectrometry. <b>Method:</b> The performance of the designed chip is optimized in terms of silica pore size, gold sputtering time, and initiator loading parameter. The optimized chip can be coupled with microarrays to realize fast, high-throughput (∼second/sample), and microscaled (∼1 μL) sample analysis in human urine without any enrichment or purification. On-chip urine fingerprints further allow for differentiation between kidney stone patients and healthy controls. <b>Discussion:</b> Given the fast, high throughput, and easy operation, our approach brings a new dimension to designing nano-material-based chips for high-performance metabolic analysis and large-scale diagnostic use. Desorption ; Mass spectrometry ; Ternary operation ; Component (thermodynamics) ; Soft laser desorption ; Matrix-assisted laser desorption electrospray ionization ; Ionization ; Laser ; Chemistry ; Analytical Chemistry (journal) ; Matrix-assisted laser desorption/ionization ; Materials science ; Chromatography ; Ion ; Computer science ; Physics ; Thermodynamics ; Physical chemistry ; Adsorption ; Organic chemistry ; Optics Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Isotope Analysis in Ecology
Authors: Phillip A. Taylor | Mark J. Stevens
Source: The European Physical Journal E (article, 2023-10-01)
Field: Chemistry — Physical and Theoretical Chemistry

Explicit solvent machine-learned coarse-grained model of sodium polystyrene sulfonate to capture polymer structure and dynamics Polystyrene ; Solvent ; Sulfonate ; Polystyrene sulfonate ; Sodium ; Dynamics (music) ; Polymer ; Chemistry ; Chemical engineering ; Polymer chemistry ; Materials science ; Computer science ; Organic chemistry ; Physics ; Engineering Electrostatics and Colloid Interactions ; Microfluidic and Capillary Electrophoresis Applications ; Material Dynamics and Properties
Authors: Tomiris Kusainova | Daria D. Emekeeva | Elizaveta M. Kazakova | Vladimir Gorshkov | Frank Kjeldsen | М. Л. Кусков | А. Н. Жигач | I. P. Olkhovskaya | O. A. Bogoslovskaya | Glushchenko Nn | Irina A. Tarasova
Source: Biochemistry (Moscow) (article, 2023-09-01)
Field: Chemistry — Spectroscopy

Ultra-Fast Mass Spectrometry in Plant Biochemistry: Response of Winter Wheat Proteomics to Pre-Sowing Treatment with Iron Compounds In recent years, ultrafast liquid chromatography/mass spectrometry methods have been extensively developed for the use in proteome profiling in biochemical studies. These methods are intended for express monitoring of cell response to biotic stimuli and elucidation of correlation of molecular changes with biological processes and phenotypical changes. New technologies, including the use of nanomaterials, are actively introduced to increase agricultural production. However, this requires complex approbation of new fertilizers and investigation of mechanisms underlying the biotic effects on the germination, growth, and development of plants. The aim of this work was to adapt the method of ultrafast chromatography/mass spectrometry for rapid quantitative profiling of molecular changes in 7-day-old wheat seedlings in response to pre-sowing seed treatment with iron compounds. The used method allows to analyze up to 200 samples per day; its practical value lies in the possibility of express proteomic diagnostics of the biotic action of new treatments, including those intended for agricultural needs. Changes in the regulation of photosynthesis, biosynthesis of chlorophyll and porphyrin- and tetrapyrrole-containing compounds, glycolysis (in shoot tissues), and polysaccharide metabolism (in root tissues) were shown after seed treatment with suspensions containing film-forming polymers (PEG 400, Na-CMC, Na<sub>2</sub>-EDTA), iron (II, III) nanoparticles, or iron (II) sulfate. Observations at the protein levels were consistent with the results of morphometry, superoxide dismutase activity assay, and microelement analysis of 3-day-old germinated seeds and shoots and roots of 7-day-old seedlings. A characteristic molecular signature involving proteins participating in the regulation of photosynthesis and glycolytic process was suggested as a potential marker of the biotic effects of seed treatment with iron compounds, which will be confirmed in further studies. Mass spectrometry ; Proteomics ; Sowing ; Chemistry ; Chromatography ; Agronomy ; Biochemistry ; Biology Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Analytical chemistry methods development
Authors: Joakim Brorsson | Ivana Staničić | J. Gastaldi | Tobias Mattison | Anders Hellman
Source: Computational Materials Science (article, 2023-12-06)
Field: Materials Science — Materials Chemistry

Thermodynamic properties for metal oxides from first-principles In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic phonon calculations with tabulated thermochemical data to predict the heat capacity, formation energy, and entropy of important metal oxides. Alloy cluster expansions are, moreover, employed to represent phases that display chemical ordering as well as to calculate the configurational contribution to the specific heat capacity. The methodology can, therefore, be applied to compounds with vacancies and variable site occupancies. Results are, moreover, presented for a number of systems of high practical relevance: FeKTiO, KMnO, and CaMnO. For the reference materials, the agreement with experimental measurements is exceptional in the case of ilmenite (FeTiO3) and good for CaMnO3. When the generated data is used in multi-phase thermodynamic calculations to represent materials for which experimental data is not available, the predicted phase-diagrams for the KMnO and KTiO systems change dramatically. The demonstrated methodology is highly useful for obtaining approximate values on key thermodynamic properties in cases where experimental data is hard to obtain, inaccurate or missing. Thermodynamics ; Heat capacity ; Alloy ; Material properties ; Experimental data ; CALPHAD ; Materials science ; Phase diagram ; Metal ; Standard enthalpy of formation ; Entropy (arrow of time) ; Phase (matter) ; Chemistry ; Physics ; Metallurgy ; Mathematics Nuclear Materials and Properties ; nanoparticles nucleation surface interactions ; X-ray Diffraction in Crystallography
Authors: Amanda Pontes Maia Pires Alcantara | Mona Lisa Moura de Oliveira | Jesuina C.S. Araújo | Rinaldo dos Santos Araújo | Rita Karolinny Chaves de Lima | André Valente Bueno | Maria Eugênia Vieira da Silva | Paulo Alexandre Costa Rocha | Enrique Rodrı́guez-Castellón
Source: Air (article, 2023-06-30)
Field: Materials Science — Materials Chemistry

Reduction of Typical Diesel NOx Emissions by SCR-NH3 Using Metal-Exchanged Natural Zeolite and SBA-15 Catalysts In this work, the catalytic performance of clinoptilolite (CLIN) and SBA-15 catalysts, doped with Fe and Cu, was evaluated in the selective catalytic reduction of NO using NH3 as a reducing agent (SCR-NH3). Both Cu-CLIN and Fe-CLIN were obtained by ion-exchange using natural clinoptilolite zeolite originating from the Hrabovec deposit (northeast Slovakia region). Cu-SBA-15 and Fe-SBA-15 were prepared by impregnation into SBA-15 mesoporous synthesized silica. Standard catalytic activity tests were carried out on a bench-scale laboratory apparatus using a reaction mixture of a standard test. GHSV of 48,000 h−1 was adopted based on the space velocity of a real NH3-SCR catalyst for diesel vehicles (100–550 °C). All Cu-doped samples showed better NO conversion values than Fe-doped samples. Clinoptilolite catalysts were more active than those based on SBA-15. Maximum NO conversions of about 96% were observed for Cu-CLIN and Fe-CLIN at 350–400 °C, respectively. Moreover, Fe-CLIN also showed higher stability in the presence of SO2 and water steam at 350 °C. These results demonstrate the potential of metal-doped natural clinoptilolite to be used as cost-effective catalysts applied to the abatement of NOx emissions generated in automotive combustion processes. Clinoptilolite ; Catalysis ; Space velocity ; Zeolite ; NOx ; Selective catalytic reduction ; Diesel fuel ; Combustion ; Chemistry ; Mesoporous material ; Metal ; Materials science ; Inorganic chemistry ; Chemical engineering ; Waste management ; Selectivity ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Zeolite Catalysis and Synthesis
Authors: Laura García‐Curiel | Jesús Guadalupe Pérez‐Flores | Elizabeth Contreras‐López | Emmanuel Pérez-Escalante | Aldahir Alberto Hernández-Hernandez
Source: Italian Journal of Food Science (article, 2023-05-25)
Field: Chemistry — Analytical Chemistry

Anthocyanin content prediction in frozen strawberry puree Rapid color degradation during processing and storage is a limitation when using strawberry puree (SP). This work aimed to use image analysis coupled with two machine learning algorithms: ordinary least squares (OLS) and artificial neural networks (ANNs), to predict anthocyanin content (AC) in frozen SP during its storage at –18°C for 120 days. When applying the OLS regression model, unsatisfactory AC prediction values were obtained due to multicollinearity. In contrast, a good prediction of AC using ANNs model was observed by comparing AC in SP predicted by the model versus the experimentally obtained values (coefficient of determination, R2 = 0.977). Anthocyanin ; Multicollinearity ; Partial least squares regression ; Artificial neural network ; Content (measure theory) ; Mathematics ; Linear regression ; Biological system ; Artificial intelligence ; Food science ; Chemistry ; Statistics ; Computer science ; Biology Spectroscopy and Chemometric Analyses ; Horticultural and Viticultural Research ; Postharvest Quality and Shelf Life Management
Authors: Madalina-Elena Ristea | Otilia Zărnescu
Source: Preprints.org (preprint, 2023-08-18)
Field: Chemistry — Analytical Chemistry

Indigo Carmine: Between Necessity and Concern Dyes, as indigo carmine have become indispensable to modern life being widely used in food, textile, pharmaceutical, medicine and cosmetic industries. Although indigo carmine is considered toxic and presents many adverse effects, it is heavily used in the food industry because the blue pigment is difficult to obtain from natural sources and is one of the most used dyes in the textile industry, especially for dyeing denim. Also, indigo carmine is one of the dyes used in medicine as diagnostic agent because it has impressive applicability in terms of diagnostic methods and surgical procedures. In the literature it is reported that indigo carmine is toxic for humans and can cause various pathologies, such as hypertension, hypotension, skin irritations, corneal and conjunctival disorders or gastrointestinal disorders. In this review, we discuss the structure and properties of indigo carmine, its use in various industries and medicine, the adverse effects of its ingestion, injection or skin contact, the effects on environmental pollution and its toxicity testing. Indigo carmine ; Denim ; Indigo ; Medicine ; Pulp and paper industry ; Business ; Traditional medicine ; Chemistry ; Art ; History ; Engineering Dye analysis and toxicity
Authors: Josiane Dantas Costa | Arthur Filgueira de Almeida | Renato Alexandre Costa de Santana | Ana Regina Nascimento Campos | José Anderson Machado Oliveira | José Jaílson Nicácio Alves | Tiago Felipe de Abreu Santos | Antônio Almeida Silva | Shiva Prasad | Paulo César Sales da Silva | EVELYN LOUISE SANTOS SOUZA | João M. P. Q. Delgado | Antônio Gilson Barbosa de Lima
Source: Metals (article, 2023-10-26)
Field: Materials Science — Materials Chemistry

Effects of Current Density and Bath Temperature on the Morphological and Anticorrosive Properties of Zn-Ni Alloys The effect of current density and bath temperature in the electroplating process on resistance to corrosion of Zn-Ni alloys was evaluated in this work. The electrolytic bath consisted of nickel sulfate, zinc sulfate, sodium sulfate, boric acid, and sodium citrate at pH 7.0. The current density was varied in the range 20–80 mA/cm2 and the bath temperature in the range 30–60 °C. Increasing, independently, the current density or the bath temperature increased the nickel content in the obtained alloy, which affected the alloy microstructure, with a predominant γ phase and cauliflower-like morphology. The nickel content in the alloys was in the range 20–42%wt. A synergistic effect between the current density and bath temperature was observed from a design of experiments and response surface models. The maximum resistance to corrosion occurred for the alloy containing 42%wt. nickel. This alloy was obtained at upper levels of current density and bath temperature, presenting a corrosion potential of −0.789 V and polarization resistance of 4136 Ω.cm2. Alloy ; Corrosion ; Current density ; Metallurgy ; Nickel ; Materials science ; Electrolyte ; Boric acid ; Sodium sulfate ; Microstructure ; Electroplating ; Atmospheric temperature range ; Zinc ; Sodium ; Chemistry ; Composite material ; Electrode ; Thermodynamics ; Layer (electronics) Corrosion Behavior and Inhibition ; Electrodeposition and Electroless Coatings ; Electrochemical Analysis and Applications