jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Riccardo Scazzosi | Andrea Manes | Marco Giglio
Source: Procedia Structural Integrity (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

An Enhanced Material Model for the Simulation of High-Velocity Impact on Fiber-Reinforced Composites Composite MSC (MAT_161 and MAT_162) is an enhanced material model for fiber-reinforced composites implemented in the software LS-DYNA which considers different failure modes in tension, compression and shear, with a progressive failure model. It allows to model delamination without the necessity of physical interface between the layers. Furthermore, it considers the effect of strain rate on the strength and moduli properties of the materials by means of a logarithmic function. Several studies can be found in the literature where the material model Composite MSC is implemented for modeling glass fiber-reinforced composites while it is difficult to find studies related to aramid fiber-reinforced composites. Aramid fibers are used in the manufacturing of ballistic shields since they are characterized by high tensile strength and resistance to impact damage. In this study the predictive accuracy of the material model Composite MSC (in particular MAT_162) for aramid fiber-reinforced composites is assessed simulating the high-velocity impact of a .357 Magnum projectile considering different impact velocities and therefore different scenarios from the arrest of the projectile to the full penetration of the target. MAT_162 is compared with MAT_058 which is a simpler material model which needs less input materials parameters and is therefore easier to be implemented. Furthermore, a parametric study on input parameters which are considered to be relevant is performed. Aramid ; Materials science ; Projectile ; Composite material ; Fiber-reinforced composite ; Ultimate tensile strength ; Composite number ; Parametric statistics ; Delamination (geology) ; Fiber ; Structural engineering ; Engineering High-Velocity Impact and Material Behavior ; Mechanical Behavior of Composites ; Structural Response to Dynamic Loads
Authors: Roberto Leyva‐Ramos | Raúl Ocampo‐Pérez | I. Bautista-Toledo | J. Rivera‐Utrilla | Nahúm Andrés Medellín-Castillo | Carlos G. Aguilar-Madera
Source: Chemical Engineering Communications (article, 2019-05-17)
Field: Chemistry — Organic Chemistry

The adsorption kinetics of sodium dodecylbenzenesulfonate on activated carbon. Branched-pore diffusional model revisited and comparison with other diffusional models The adsorption rate of sodium dodecylbenzenesulfonate (SDBS) on three commercial activated carbons (ACs) and an AC synthesized from almond shells was investigated in this study. The mechanisms controlling the overall adsorption rate of SDBS on ACs were found out by using the pore volume and surface diffusion model (PVSDM). The PVSDM showed that the intraparticle diffusion of SDBS in all ACs was mainly attributed to pore volume diffusion and surface diffusion. The surface diffusion coefficient, Ds, in all samples of ACs are influenced by the amount of surfactant adsorbed at equilibrium, qe, as well as the mean micropore width, L0. The contribution of surface diffusion to the overall intraparticle diffusion ranged from 45 to 70%, depending on the properties of AC. Moreover, the branched-pore diffusional model was revisited (BPDMR) assuming that the Fick diffusion is the only diffusion mechanism in the macropores and the diffusion in the micropores was represented by the micropore rate coefficient, KC. Besides, it was proposed that the parameter f representing the mass fraction of SDBS adsorbed on macropores, can be estimated from the textural properties of ACs. Three new strategies were proposed to analyze the experimental data using BPDMR model, and it was demonstrated that the macropore diffusivity in BPDMR is close to the molecular diffusivity of SDBS in water solution. The micropore rate constant, KC, ranged from 3.90 × 10−6 to 10.6 × 10−6 s−1 and was affected by textural characteristics of ACs. Both models predicted the global adsorption rate of SDBS on ACs satisfactorily. Sodium dodecylbenzenesulfonate ; Diffusion ; Adsorption ; Chemistry ; Thermal diffusivity ; Microporous material ; Surface diffusion ; Macropore ; Volume (thermodynamics) ; Kinetics ; Thermodynamics ; Chemical engineering ; Analytical Chemistry (journal) ; Pulmonary surfactant ; Chromatography ; Physical chemistry ; Mesoporous material ; Organic chemistry ; Catalysis Surfactants and Colloidal Systems ; Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal
Authors: M. Karthika | M Vasuki
Source: Materials Today Proceedings (article, 2019-01-01)
Field: Chemistry — Analytical Chemistry

Adsorption of Alizarine Red-S Dye from Aqueous Solution by Sago Waste: Resolution of Isotherm, Kinetics and Thermodynamics Adsorption ; Aqueous solution ; Wastewater ; Desorption ; Effluent ; Kinetics ; Chemistry ; Diffusion ; Waste management ; Materials science ; Chemical engineering ; Chromatography ; Environmental engineering ; Organic chemistry ; Environmental science ; Thermodynamics Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Dyeing and Modifying Textile Fibers
Authors: Davoud Balarak | AMIR HOSSEIN MANSOURI | Kethineni Chandrika
Source: International Journal of Life Science and Pharma Research (article, 2019-10-21)
Field: Materials Science — Polymers and Plastics

ADSORPTION CHARACTERISTICS OF METRONIDAZOLE FROM INDUSTRIAL WASTEWATER ONTO POLYANILINE NANOCOMPOSITE Over the past few decades, occurrence of organic micro-pollutants such as pharmaceuticals in the aquatic ecosystems has been considered as a major environmental and health issue globally. Pharmaceuticals have become chemicals of emerging concern to the public because of their potential to reach drinking water. A novel Polyaniline/humic acid (PA/AH) composite was synthesized and investigated for adsorption of Metronidazole antibiotics (MTZ) from aqueous solutions. The nature and morphology of synthesized adsorbent were characterized by scanning electron microscope, Surface adsorption (BET). Batch experiments were performed to study the influence of various experimental parameters such as contact time, initial concentration of the MTZ and temperatures at fixed solution pH and adsorbent dosage. A comparison of kinetic models was evaluated for the pseudo-first-order, pseudo-second-order, Elovich, intraparticle diffusion and Bangham’s kinetics models. The experimental data fitted very well the pseudo second-order kinetic model and also followed by intra-particle diffusion model; whereas diffusion is not only the rate-controlling step, and likely that both adsorption steps, bulk and intra-particle diffusion, control the rate of adsorption process. The results show that the sorption capacity increases with increase in solution temperature from 10 to 55 oC. As adsorption capacity of 42.2 to 49.95 mg/g increases when the temperature increases from 10 to 55 oC. The developed polyaniline nanocomposites in this study have considerable potential for the removal of MTZ and could be considered as a promising adsorbent for the removal of other antibiotics also from aqueous solutions. Adsorption ; Polyaniline ; Aqueous solution ; Sorption ; Diffusion ; Humic acid ; Chemical engineering ; Nanocomposite ; Chemistry ; Materials science ; Nuclear chemistry ; Organic chemistry ; Polymer ; Thermodynamics Conducting polymers and applications ; Electrochemical sensors and biosensors ; Water Quality Monitoring and Analysis
Authors: Amanda R. Corcos | Gabrielle Levato | Zhiwei Jiang | Austin M. Evans | Andrew G. Livingston | Benito J. Mariñas | William R. Dichtel
Source: ChemRxiv (preprint, 2019-07-16)
Field: Materials Science — Materials Chemistry

Reducing the Pore Size of Covalent Organic Frameworks in Thin-Film Composite Membranes Enhances Solute Rejection Three imine-linked covalent organic framework (COF) films are incorporated as active layers into separate thin-film composite (TFC) membranes and tested for their ability to reject an organic pollutant surrogate and salt from water. The synthesized membranes consist of a polyacrylonitrile (PAN) membrane supporting a TAPB-PDA-H, TAPB-PDA-Me, or TAPB-PDA-Et COF thin film. The latter two COFs direct six methyl and ethyl substituents per tiled hexagon into the pores, respectively, while maintaining the same topology across the series. These substituents decrease the effective pore size of the COF compared to the parent TAPB-PDA-H COF. The TAPB-PDA-Me membrane rejects Rhodamine-WT (R-WT) dye and NaCl better than the TAPB-PDA-H membrane, and the TAPB-PDA-Et membrane exhibits the best rejection overall. The solution-diffusion model used to analyze this permeation behavior indicates that there is a systematic difference in rejection as subsequent pendant groups are added to the interior of the COF pore. These findings demonstrate the concept of tuning the selectivity of COF membranes by systematically reducing the effective pore size within a given topology. Membrane ; Polyacrylonitrile ; Covalent organic framework ; Permeation ; Materials science ; Chemical engineering ; Covalent bond ; Organic chemistry ; Chemistry ; Polymer ; Composite material Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: Anaïs Lajarrige | Nathalie Gontard | Sébastien Gaucel | Marie‐Françoise Samson | Stéphane Peyron
Source: Applied Clay Science (article, 2019-06-19)
Field: Materials Science — Polymers and Plastics

The mixed impact of nanoclays on the apparent diffusion coefficient of additives in biodegradable polymers in contact with food Crystallinity ; Food contact materials ; Polymer ; Sorption ; Materials science ; Nanocomposite ; Chemical engineering ; Food packaging ; Diffusion ; Crazing ; Biodegradable polymer ; Composite material ; Chemistry ; Organic chemistry ; Food science Polymer Nanocomposites and Properties ; biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging
Authors: Govinda Ghimire | Roberto Espinoza | Hao Xu | Shinobu Nagasaka | Naohiro Kameta | Mitsutoshi Masuda | Daniel A. Higgins | Takashi Ito
Source: Langmuir (article, 2019-05-24)
Field: Materials Science — Biomaterials

Diffusion Behavior of Differently Charged Molecules in Self-Assembled Organic Nanotubes Studied Using Imaging Fluorescence Correlation Spectroscopy The diffusion behavior of fluorescent molecules within bolaamphiphile-based organic nanotubes (ONTs) was systematically investigated using imaging fluorescence correlation spectroscopy (imaging FCS). Anionic sulforhodamine B, zwitterionic/cationic rhodamine B, or cationic rhodamine 123 was loaded into ONTs having cylindrical hollow structures (ca. 10 nm in inner diameter) with amine and glucose groups on the inner and outer surfaces, respectively. Wide-field fluorescence video microscopy was used to acquire imaging FCS data for dye-doped ONTs in aqueous solutions of different ionic strengths (1-500 mM) at different pH (3.4-8.4). The diffusion behavior of these dyes was discussed on the basis of their apparent diffusion coefficients ( D) that were determined by autocorrelating the time transient of fluorescence intensity at each pixel on an ONT. Molecular diffusion in the ONTs was significantly slowed by the molecule-nanotube interactions, as shown by the very small D (10<sup>-1</sup> to 10<sup>-2</sup> μm<sup>2</sup>/s). The pH dependence of D revealed that dye diffusion was basically controlled by electrostatic interactions associated with the protonation of the amine groups on the ONT inner surface. The pH-dependent change in D was observed over a wide pH range, possibly because of electrostatically induced variations in the p K<sub>a</sub> of the densely packed ammonium ions on the ONT inner surface. On the other hand, the influence of ionic strength on D was relatively unclear, suggesting the involvement of non-Coulombic interactions with the ONTs in molecular diffusion. Importantly, individual ONTs of different lengths (1-5 μm) afforded similar diffusion coefficients for each type of dye at each solution condition, implying that the properties of the ONTs were uniform in terms of solute loading and release. These results highlight the characteristics of the molecular diffusion behavior within the ONTs and will help in the design of ONTs better suited for use as drug vehicles and contaminant adsorbents. Fluorescence correlation spectroscopy ; Rhodamine 6G ; Chemistry ; Diffusion ; Fluorescence ; Rhodamine ; Protonation ; Molecule ; Analytical Chemistry (journal) ; Cationic polymerization ; Ionic bonding ; Ionic strength ; Aqueous solution ; Physical chemistry ; Ion ; Organic chemistry Supramolecular Self-Assembly in Materials ; Conducting polymers and applications ; Polydiacetylene-based materials and applications
Authors: Kanssoune Saliya | Benoît Panicaud | Carl Labergère
Source: Finite Elements in Analysis and Design (article, 2019-07-08)
Field: Materials Science — Metals and Alloys

Advanced modeling and numerical simulations for the thermo-chemico-mechanical behaviour of materials with damage and hydrogen, based on the thermodynamics of irreversible processes Isotropy ; Hydrogen ; Thermodynamics ; Materials science ; Finite element method ; Subroutine ; Welding ; Constitutive equation ; Hardening (computing) ; Mechanics ; Metallurgy ; Chemistry ; Composite material ; Physics ; Computer science Hydrogen embrittlement and corrosion behaviors in metals ; Microstructure and Mechanical Properties of Steels ; Material Properties and Failure Mechanisms
Authors: Sami Sajjadifar | Hoda Hamidi | Kaushik Pal
Source: Journal of Chemical Reviews (article, 2019-01-10)
Field: Chemistry — Organic Chemistry

Revisiting of Boron Sulfonic Acid Applications in Organic Synthesis: Mini-Review Boron sulfonic acid (BSA) plays an important role in the improvement of many organic reaction conditions as a solid acid catalyst, which dramatically has attracted the attention of many chemists. This review covers all highlight research of literatures in the last decade from 2008 to 2018. Sulfonic acid ; Boron ; Solid acid ; Catalysis ; Chemistry ; Organic synthesis ; Organic chemistry ; Materials science Chemical Synthesis and Reactions ; Inorganic and Organometallic Chemistry ; Multicomponent Synthesis of Heterocycles
Authors: Aysun Çapcı | Mélanie M. Lorion | Hui Wang | Nina Simon | Maria Leidenberger | Mariana da Cruz Borges Silva | Diogo Rodrigo Magalhães Moreira | Yongping Zhu | Yuqing Meng | Jia Yun Chen | Yew Mun Lee | Oliver Friedrich | Barbara Kappes | Jigang Wang | Lutz Ackermann | Svetlana B. Tsogoeva
Source: Angewandte Chemie (article, 2019-07-10)
Field: Chemistry — Organic Chemistry

Artemisinin–(Iso)quinoline Hybrids by C−H Activation and Click Chemistry: Combating Multidrug‐Resistant Malaria Abstract A substantial challenge worldwide is emergent drug resistance in malaria parasites against approved drugs, such as chloroquine (CQ). To address these unsolved CQ resistance issues, only rare examples of artemisinin (ART)‐based hybrids have been reported. Moreover, protein targets of such hybrids have not been identified yet, and the reason for the superior efficacy of these hybrids is still not known. Herein, we report the synthesis of novel ART–isoquinoline and ART–quinoline hybrids showing highly improved potencies against CQ‐resistant and multidrug‐resistant P. falciparum strains (EC 50 (Dd2) down to 1.0 n m ; EC 50 (K1) down to 0.78 n m ) compared to CQ (EC 50 (Dd2)=165.3 n m ; EC 50 (K1)=302.8 n m ) and strongly suppressing parasitemia in experimental malaria. These new compounds are easily accessible by step‐economic C−H activation and copper(I)‐catalyzed azide–alkyne cycloaddition (CuAAC) click reactions. Through chemical proteomics, putatively hybrid‐binding protein targets of the ART‐quinolines were successfully identified in addition to known targets of quinoline and artemisinin alone, suggesting that the hybrids act through multiple modes of action to overcome resistance. Artemisinin ; Quinoline ; Click chemistry ; Isoquinoline ; Cycloaddition ; Hybrid ; Chemistry ; Multiple drug resistance ; Malaria ; Plasmodium falciparum ; Combinatorial chemistry ; Drug resistance ; Stereochemistry ; Biology ; Biochemistry ; Catalysis ; Genetics ; Botany ; Organic chemistry ; Immunology Synthesis and Catalytic Reactions ; Malaria Research and Control ; Catalytic C–H Functionalization Methods
Authors: Diana Ibrahim | Ashraf Ghanem
Source: Molecules (article, 2019-04-02)
Field: Chemistry — Spectroscopy

On the Enantioselective HPLC Separation Ability of Sub-2 µm Columns: Chiralpak® IG-U and ID-U Silica with a particle size of 3-5 µm has been widely used as selector backbone material in 10-25 cm HPLC chiral columns. Yet, with the availability of 1.6 µm particles, shorter, high-efficiency columns practical for minute chiral separations are possible to fabricate. Herein, we investigate the use of two recently commercialized sub-2 µm columns with different substituents. Thus, Chiralpak<sup>®</sup> IG-U and ID-U were used in HPLC for the fast enantioseparation of a set of drugs. Chiralpak<sup>®</sup> IG-U [amylose tris (3-chloro-5-methylphenylcarbamate)] has two substituents on the phenyl ring, namely, a withdrawing chlorine group in the third position and a donating group in the fifth position. Chiralpak<sup>®</sup> ID-U [amylose tris (3-chlorophenylcarbamate)] has only one substituent on the phenyl ring, namely a withdrawing chlorine group. Their applications in three liquid chromatography modes, namely, normal phase, polar organic mode, and reversed phase, were demonstrated. Both columns have similar column parameters (50 mm length, 3 mm internal diameter, and 1.6 µm particle size) with the chiral stationary phase as the only variable. Improved chromatographic enantioresolution was obtained with Chiralpak<sup>®</sup> ID-U. Amino acids partially separated were reported for the first time under an amylose-based sub-2-micron column. Chemistry ; High-performance liquid chromatography ; Amylose ; Chromatography ; Substituent ; Phase (matter) ; Ring (chemistry) ; Chlorine atom ; Chlorine ; Particle size ; Stereochemistry ; Organic chemistry ; Medicinal chemistry ; Physical chemistry Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Chromatography in Natural Products
Authors: Ryo Matsumoto | Zhufeng Hou | Hiroshi Hara | Shintaro Adachi | Hiromi Tanaka | Sayaka Yamamoto | Yoshito Saito | Hiroyuki Takeya | Tetsuo Irifune | Kiyoyuki Terakura | Yoshihiko Takano
Source: Inorganic Chemistry (article, 2019-12-09)
Field: Materials Science — Materials Chemistry

Crystal Growth, Structural Analysis, and Pressure-Induced Superconductivity in a AgIn<sub>5</sub>Se<sub>8</sub> Single Crystal Explored by a Data-Driven Approach A high-throughput first-principles calculation-assisted data-driven approach based on an inorganic materials database named AtomWork was performed to explore new superconducting materials. Specific band structures of a small band gap and flat band at band edges were used in a screening procedure. Among the candidates studied, we focused on AgIn<sub>5</sub>Se<sub>8</sub>, which shows a high density of state at the Fermi level. Single crystals of AgIn<sub>5</sub>Se<sub>8</sub> were successfully obtained via a melt and slow cooling method. The valence states in AgIn<sub>5</sub>Se<sub>8</sub> were estimated to be Ag<sup>1+</sup>, In<sup>3+</sup>, and Se<sup>2-</sup> using X-ray photoelectron spectroscopy. An electrical transport property of resistance was measured under high pressure using an electrodes-inserted diamond anvil cell. The sample exhibited an insulator-to-metal transition with a drastic decrease of the resistance by increasing the pressure up to 24.8 GPa. A possibility of a pressure-driven phase transition below this pressure was indicated by an enthalpy calculation. At a higher pressure region of 52.5 GPa, a pressure-induced superconducting transition was observed at 3.4 K. The maximum transition temperature was increased up to 3.7 K under the pressure of 74.0 GPa. Chemistry ; Superconductivity ; X-ray photoelectron spectroscopy ; Valence (chemistry) ; Diamond anvil cell ; Electrical resistivity and conductivity ; Single crystal ; Fermi level ; Band gap ; Enthalpy ; Phase transition ; Crystal structure ; Crystal (programming language) ; Condensed matter physics ; Analytical Chemistry (journal) ; Crystallography ; High pressure ; Thermodynamics ; Nuclear magnetic resonance ; Electron Machine Learning in Materials Science ; Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films
Authors: Alec H. Christian | Jia Shang | Patricia Zhang | Arismel Tena Meza | Matthew S. Sigman | Christopher J. Chang | F. Dean Toste
Source: ChemRxiv (preprint, 2019-05-24)
Field: Chemistry — Organic Chemistry

A Physical Organic Approach to Tuning Reagents for Selective and Stable Methionine Bioconjugation We report a data-driven, physical organic approach to the development of new methionine-selective bioconjugation reagents with tunable adduct stabilities. Statistical modeling of structural features described by intrinsic physical organic parameters was applied to the development of a predictive model and to gain insight into features driving stability of adducts formed from the chemoselective coupling of oxaziridine and methionine thioether partners through Redox Activated Chemical Tagging (ReACT). From these analyses, a correlation between sulfimide stabilities and sulfimide  (C=O) stretching frequencies was revealed. We ex-ploited the rational gains in adduct stability exposed by this analysis to achieve the design and synthesis of a bis-oxaziridine reagent for peptide stapling. Indeed, we observed that a macrocyclic peptide formed by ReACT stapling at methionine exhibited improved uptake into live cells compared to an unstapled congener, highlighting the potential utility of this unique chemical tool for thioether modification. This work provides a template for the broader use of data-driven approaches to bioconjugation chemistry and other chemical biology applications. Bioconjugation ; Thioether ; Reagent ; Chemistry ; Methionine ; Adduct ; Combinatorial chemistry ; Oxaziridine ; Organic chemistry ; Amino acid ; Biochemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Synthesis and Catalytic Reactions
Authors: Richard A. Bourne | King Kuok Hii | Brandon J. Reizman
Source: Reaction Chemistry & Engineering (article, 2019-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Introduction to Synthesis 4.0: towards an internet of chemistry Guest Editors Richard Bourne, King Kuok (Mimi) Hii and Brandon Reizman introduce this themed collection on progress towards data-driven synthesis and an ‘internet of chemistry’. The Internet ; Chemistry ; Computer science ; World Wide Web Various Chemistry Research Topics ; Computational Drug Discovery Methods