jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Woojin Choi | Taesuk Jun | Milae Lee | Kyungtae Park | Moonhyun Choi | Sung-Won Jung | Jae‐Kook Cha | Jae‐Sung Kwon | Youngho Jin | Sangmin Lee | Du Yeol Ryu | Jinkee Hong
Source: ACS Nano (article, 2022-09-21)
Field: Materials Science — Biomaterials

Regulation of the Inevitable Water-Responsivity of Silk Fibroin Biopolymer by Polar Amino Acid Activation In nature, water is vital for maintaining homeostasis. Particularly, organisms (e.g., plant leaf, bird feather) exploit water fluidics for motions. Hydration-adaptive crystallization is the representative water-responsive actuation of biopolymers. This crystallization has inspired the development of intelligent human-robot interfaces. At the same time, it hinders the consistent adhesion of tissue adhesive. As hydration-adaptive crystallization is inevitable, the on-demand control of crystallization is desirable in the innovative biopolymeric biomedical systems. To this end, this study developed an amino acid-based technology to artificially up- or down-regulate the inevitable crystallization of silk fibroin. A case II diffusion model was constructed, and it revealed that the activity of polar amino acid is related to crystallization kinetics. Furthermore, the water dynamics study suggested that active amino acid stabilizes crystallization-triggering water molecules. As a proof-of-concept, we verified that a 30% increase in the activity of serine resulted in a 50% decrease in the crystallization rate. Furthermore, the active amino acid-based suppression of hydration-adaptive crystallization enabled the silk fibroin to keep its robust adhesion (approximately 160 kJ m<sup>-3</sup>) by reducing the water-induced loss of adhesive force. The proposed silk fibroin was demonstrated as a stable tissue adhesive applied on <i>ex vivo</i> porcine mandible tissue. This amino acid-based regulation of hydration-adaptive crystallization will pioneer next-generation biopolymer-based healthcare. Fibroin ; Biopolymer ; SILK ; Polar ; Materials science ; Sericin ; Polymer science ; Chemistry ; Responsivity ; Chemical engineering ; Nanotechnology ; Polymer ; Composite material ; Engineering ; Physics Silk-based biomaterials and applications ; Surface Modification and Superhydrophobicity ; Antimicrobial Peptides and Activities
Authors: Honghong Wang | Zhixin Xiong | Yunchao Hu | Zhijian Liu | Long Liang
Source: BioResources (article, 2022-10-03)
Field: Chemistry — Analytical Chemistry

Transfer strategy for near infrared analysis model of holocellulose and lignin based on improved slope/bias algorithm Model transfer techniques in near infrared spectroscopy are important for avoiding duplicate modeling, sharing samples and data resources, and reducing the human and material consumption required for modeling. Use of the slope/bias correction algorithm (S/B) based on screening wavelengths with consistent and stable signals (SWCSS) for model transfer is a new strategy. To enable sharing of near infrared analysis models of pulp holocellulose and lignin content in two different types of spectroscopic instruments, a combined SWCSS-S/B algorithm was proposed. The stable and consistent wavelengths between the spectroscopic instruments screened by the SWCSS method reduced the differences between the instruments, thereby improving the universality and transmission accuracy of the S/B method. The SWCSS-S/B based model transfer method reduced the predicted standard deviation RMSEP of holocellulose and lignin contents of the samples measured on the target spectrometer of the from 5.4686 and 7.6823 to 1.2133 and 1.3494, respectively. This result showed a significant improvement in the transfer effect compared to the SWCSS and S/B correction results alone, and the prediction of holocellulose was better than that of the prediction effect of lignin. The method has fewer wavelength variables involved in model transfer, fast transfer speed, and high prediction accuracy, which provides a new solution for the wide application of NIR analytical models. Lignin ; Wavelength ; Near-infrared spectroscopy ; Biological system ; Pulp (tooth) ; Materials science ; Algorithm ; Transfer (computing) ; Spectroscopy ; Spectrometer ; Infrared ; Computer science ; Hyperspectral imaging ; Analytical Chemistry (journal) ; Optics ; Chemistry ; Artificial intelligence ; Physics ; Optoelectronics ; Chromatography Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Faeze Khakbaz | Mohamad Mahani | Mehdi Yoosefian
Source: Analytical Methods in Environmental Chemistry Journal (article, 2022-06-01)
Field: Chemistry — Inorganic Chemistry

Adsorption of diazinon using Cd-MOF nanoparticles before determination by UV-Vis spectrometer: isotherm, kinetic and thermodynamic study In this work, Cd MOF has been prepared using a hydrothermal method and characterized by the SEM, elemental mapping, XRD, EDS, and BET analysis. The diazinon stability has been investigated in various pH (4-8) and temperature (298oK – 323oK) using UV-Vis spectrometer in the range of 230 – 280 nm, at its main absorption peak at 247 nm. Adsorption behaviors of diazinon on the Cd MOF were considered in different conditions. UV-Vis spectroscopy was used to monitor the removal of diazinon using the Cd MOF. The adsorption capacity of 138 mg g-1 was obtained. The effect of temperature (298 K -323 K), pH (4-8), adsorbent dose (1-7 mg), initial concentration (4-12 mg L-1), stirring speed (0-500 rpm), and adsorption kinetics were studied using batch rout. All the studied parameters have shown significant effects on the efficiency of removal of diazinon by the Cd MOF. The adsorption thermodynamic was investigated in the temperature range of 298 k to 323 K and it has shown the endothermic nature of adsorption of diazinon using prepared Cd MOF. The adsorption isotherm follows by the Langmuir isotherm model. It was demonstrated that synthesized adsorbent could be effectively used for the removal of diazinon from water. Adsorption ; Diazinon ; Endothermic process ; Langmuir adsorption model ; Chemistry ; Nuclear chemistry ; Langmuir ; Materials science ; Physical chemistry Metal-Organic Frameworks: Synthesis and Applications ; Electrochemical Analysis and Applications ; Analytical chemistry methods development
Authors: Amal M. Metwally | Hanaa A. ElKhawaga | Abdel-Fattah F. Shaaban | Laila M. Reda
Source: Polymer Bulletin (article, 2022-12-23)
Field: Materials Science — Materials Chemistry

Suspension polymerization for synthesis of new hypercrosslinked polymers nanoparticles for removal of copper ions from aqueous solutions Abstract Novel hypercrosslinked polymers nanoparticles (HCPNs) were designed by suspension polymerization technique with high surface area as well as HCPNs with functional groups have the affinity to removal of copper ions from aqueous solutions. Two HCPNs were synthesized through a two-step reaction, initially including the suspension polymerization of N-methacryloxytetrachlorophthalimide (NMTPA) with divinyl benzene (DVB) to give poly(NMTPA-co-DVB) and followed by the treatment of poly(NMTP-co-DVB) with triethylenetetramine (TETA) to give HCPNs (1) and with tetraethylenepentamine (TEPA) to give HCPNs (2). Using scanning electron microscopy and transmission electron microscopy, the surface morphology of the particles of the synthesized HCPNs was detected, and also, the particle size was measured. Also, the chemical structures of the synthesized compounds were illustrated by Fourier transform infrared spectroscopy and 1 H-nuclear magnetic resonance ( 1 H NMR). Thermal stability of the synthesized HCPNs was characterized by thermogravimetric analysis. The results illustrated that the particle size of the synthesized HCPNs is in range of 25–50 nm. The synthesized HCPNs compounds were reported for the separation of copper ions from wastewater, in which the results showed a very good affinity for these compounds for separation of copper ions from wastewater. Thermogravimetric analysis ; Triethylenetetramine ; Aqueous solution ; Materials science ; Polymer ; Copper ; Suspension polymerization ; Polymerization ; Thermal stability ; Polymer chemistry ; Nanoparticle ; Fourier transform infrared spectroscopy ; Particle size ; Chemical engineering ; Nuclear chemistry ; Chemistry ; Inorganic chemistry ; Organic chemistry ; Nanotechnology Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Characterization
Authors: Jean Marie Kepdieu | Chantale Njiomou Djangang | Gustave Tchanang | Jacques Richard Mache | Charles Fon Abi | Philippe Blanchart
Source: Journal of Chemistry (article, 2022-11-21)
Field: Chemistry — Organic Chemistry

Kinetic and Mechanism of the Adsorption of ß-Carotene Rich-Palm Oil onto Smectite Clay Activated by Fe (II) Lewis Acid Ion The investigation aimed at improving the palm oil ß-carotene adsorption capacity of smectite clay. With mixtures of Fe (II) / clay mass percentage of 0.1, 0.15 and 0.2 %, the beaching capacity of clay increased from 41 % to 45.2, 52.5, and 56.7% respectively. The optimum processing parameters applied were 90 °C for temperature, 0.04 for adsorbent/oil mass ratio, and 60 min for contact time. The suggested mechanism indicated that the fixation of β-carotene onto Clay-Fe(II) sites was controlled by weak Van der Waals bonds with a rate constant of 0.0048 m g-1.min indicating the higher speed of interactions compared to that of raw clay (0.0040 m g-1), that turns out as a benefit to the easy recyclability of the adsorbent. For both adsorbents, Clay-Fe (II) and raw clay, the intra-particle diffusion kinetic model best fit with R2 values of 0.9721 and 0.9743 respectively. Clay minerals ; Adsorption ; Chemistry ; van der Waals force ; Bentonite ; Carotene ; Nuclear chemistry ; Chemical engineering ; Mineralogy ; Organic chemistry ; Molecule Edible Oils Quality and Analysis ; Porphyrin and Phthalocyanine Chemistry ; Biodiesel Production and Applications
Authors: Feng Xu | Byoung‐Uk Cho
Source: BioResources (article, 2022-11-30)
Field: Materials Science — Biomaterials

Preparation and optimization of porous regenerated cellulose microspheres from cellulose tetraethyl-ammonium/urea solution for adsorption of cationic methylene blue dye Porous regenerated cellulose microspheres (RCMs) have attracted increasing attention due to their wide range of applications from medical carriers to environmental remediation. Here, porous RCMs were synthesized for adsorption of cationic methylene blue dye using a simple emulsification–acid coagulation–oven-drying technique after dissolving pulp cellulose with a degree of polymerization (DP) of approximately 1500 in tetraethylammonium hydroxide (TEAOH)/urea solvents at room temperature. The RCMs with controllable size (20 to 224 µm) and high pore volume (8.24 to 10.20 mL/g) were prepared by varying the dosage of the surfactant polyoxyethylene sorbitan monooleate (polysorbate 80). Moreover, the viscosity of the cellulose solution steadily decreased with storage time due to the decrease in cellulose DP, but the effect on the particle size and morphology of RCMs was negligible, which could be advantageous to the scalable production of RCMs. When used as an adsorbent for cationic methylene blue dye removal, it showed high adsorption efficiency (1 h to achieve equilibrium, 24.5 mg/g), stability, recyclability, and reusability. Cationic polymerization ; Adsorption ; Materials science ; Cellulose ; Methylene blue ; Chemical engineering ; Mesoporous material ; Polymer chemistry ; Nuclear chemistry ; Organic chemistry ; Chemistry Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties
Authors: Justina Jaseliūnaitė | Mantas Povilaitis | Arvaidas Galdikas
Source: Coatings (article, 2022-07-14)
Field: Materials Science — Materials Chemistry

Kinetic Modeling of Grain Boundary Diffusion: Typical, Bi-Modal, and Semi-Lamellar Polycrystalline Coating Morphologies Polycrystalline coatings and materials are widely used in engineering applications. Therefore, it is important to know their kinetics and mass transport mechanisms. The effect of grain boundaries (GBs) on diffusion in thin films with different morphologies lacks understanding. Numerical studies are necessary to study GB kinetics but are limited to simplified cases. The present work addresses the lack of diffusion studies in more complex morphologies. Diffusion in two-dimensional polycrystalline coatings of typical, bi-modal, and semi-lamellar morphologies was modeled and the influence of the microstructure on the diffusion regimes and the overall rate was identified. Different morphologies with similar diffusion coefficients provided different regimes. The regime depends not only on the total diffusivity and grain/GB diffusivities, but also on the morphological features of the surface. While the fast diffusion pathways of GBs accelerated diffusion, the level of acceleration depends on the morphology since fast pathways and flux areas are limited to GBs. GB distribution is important to the mass transfer process, as GBs accelerate diffusion locally. The overall diffusion rate is generally dependent on the diffusion coefficients ratio. Nevertheless, the level of this dependence relies on the morphology. Grain boundary diffusion coefficient ; Crystallite ; Materials science ; Lamellar structure ; Diffusion ; Effective diffusion coefficient ; Grain boundary ; Thermal diffusivity ; Surface diffusion ; Microstructure ; Coating ; Diffusion process ; Grain size ; Chemical physics ; Composite material ; Thermodynamics ; Metallurgy ; Chemistry ; Physics ; Physical chemistry ; Innovation diffusion Microstructure and mechanical properties ; High-Temperature Coating Behaviors ; Advanced materials and composites
Authors: Shaoshuai Zhang | Shuping Xu | Yun Ni | Ziye Zhu | Chen Ling | Ruijiang Liu
Source: Adsorption Science & Technology (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Adsorption Mechanism and Electrochemical Characteristic of Methyl Blue onto Calcium Ferrite Nanosheets A rapid combustion process was applied to prepare CaFe 2 O 4 nanomaterials using CaBr 2 ·xH 2 O and Fe(NO 3 ) 3 ·9H 2 O as raw materials and CaFe 2 O 4 nanomaterials were characterized by SEM, TEM, VSM, XRD, and FTIR techniques. The results showed that the prepared nanomaterials had a sheet-like structure, and for larger adsorption capacity of dyes, CaFe 2 O 4 nanosheets prepared at 700°C for 2 h with average grain size was 93.3 nm, a thickness of 8.4 nm, and the saturation magnetization of 8.15 emu/g were employed as adsorbate for the removal of methyl blue (MB). The adsorption performance of MB onto CaFe 2 O 4 nanosheets was investigated; CaFe 2 O 4 nanosheets displayed favorable adsorption capacity, and the adsorption conformed to the pseudo-second-order model and the Freundlich model, which demonstrated that the adsorption process of MB on CaFe 2 O 4 nanosheets belonged to multilayer chemisorption process. When the pH value reached 3, the adsorption capacity of MB by CaFe 2 O 4 nanosheets kept maximum value of 478.07 mg/g; and after 5 regenerations, the removal efficiency of MB was reduced to 59.06% of the first time. The electrochemical behavior of MB onto the nanosheets was evaluated through CV in conjunction with EIS. The CaFe 2 O 4 nanosheets revealed a promising prospect for the adsorption of dyes. Adsorption ; Chemistry ; Nanomaterials ; Chemisorption ; Methyl blue ; Chemical engineering ; Nuclear chemistry ; Fourier transform infrared spectroscopy ; Freundlich equation ; Nanotechnology ; Inorganic chemistry ; Materials science ; Organic chemistry ; Catalysis Magnetic Properties and Synthesis of Ferrites ; Minerals Flotation and Separation Techniques ; Iron oxide chemistry and applications
Authors: " | Novitri Hastuti | Hendrik Setiawan | Kyohei Kanomata | Takuya Kitaoka
Source: Cellulose Chemistry and Technology (article, 2022-09-28)
Field: Materials Science — Biomaterials

CELLULOSE NANOFIBERS OF OIL PALM BIOMASS IN ALGINATE-BASED MEMBRANES FOR WATER-ETHANOL MIXTURE SEPARATION TEMPO-oxidized cellulose nanofibers (TOCNs) from waste of oil palm empty fruit bunches (OPEFB) were integrated into an alginate matrix to increase the capacity of the alginate membrane for water-ethanol separation. The membrane composed of the alginate matrix and TOCNs was characterized in terms of its morphological, physical-mechanical properties and performance in the separation of water-ethanol suspensions, with ethanol concentrations in the suspension of 10% and 20%. Other alginate membranes integrated with commercial TOCNs from wood were also prepared and tested for comparison. The results showed that the addition of TOCNs (made from wood and OPEFB waste) to the alginate matrix improved the water adsorption capacity of the membrane. The water adsorption capacity of the alginate membranes with wood-derived TOCNs, OPEFB-derived TOCNs and alginate only was 78%, 87% and 66%, respectively. The flux capacity of the alginate membrane, integrated with OPEFB-derived TOCNs, was higher than that of the alginate membrane alone, but lower than that of the alginate membrane integrated with wood-derived TOCNs. This study showed the utilization of nanocellulose from palm oil biomass waste can be considered to improve the physical-mechanical properties of alginate-based membranes used for various applications, including filtration. Membrane ; Chemistry ; Chemical engineering ; Cellulose ; Adsorption ; Nanofiber ; Nanocellulose ; Ethanol ; Biomass (ecology) ; Organic chemistry Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics
Authors: Chidozie Onwudinanti | Mike Pols | Geert Brocks | Vianney Koelman | Adri C. T. van Duin | T.W. Morgan | Shuxia Tao
Source: The Journal of Physical Chemistry C (article, 2022-03-23)
Field: Materials Science — Materials Chemistry

A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium–The Role of Grain Boundaries Ruthenium (Ru) thin films are used as protective caps for the multilayer mirrors in extreme ultraviolet lithography machines. When these mirrors are exposed to atomic hydrogen (H), it can permeate through Ru, leading to the formation of hydrogen-filled blisters on the mirrors. H has been shown to exhibit low solubility in bulk Ru, but the nature of H diffusion through Ru and its contribution to the mechanisms of blistering remain unknown. This work makes use of reactive molecular dynamics simulations to study the influence of imperfections in a Ru film on the behavior of H. For the Ru/H system, a ReaxFF force field which reproduces structures and energies obtained from quantum-mechanical calculations was parametrized. Molecular dynamics simulations have been performed with the newly developed force field to study the effect of tilt and twist grain boundaries on the overall diffusion behavior of H in Ru. Our simulations show that the tilt and twist grain boundaries provide energetically favorable sites for hydrogen atoms and act as sinks and highways for H. They therefore block H transport across their planes and favor diffusion along their planes. This results in the accumulation of hydrogen at the grain boundaries. The strong effect of the grain boundaries on hydrogen diffusion suggests tailoring the morphology of ruthenium thin films as a means to curb the rate of hydrogen permeation. ReaxFF ; Molecular dynamics ; Grain boundary ; Chemical physics ; Hydrogen ; Materials science ; Ruthenium ; Diffusion ; Permeation ; Nanotechnology ; Chemical engineering ; Chemistry ; Computational chemistry ; Composite material ; Thermodynamics ; Catalysis ; Microstructure ; Interatomic potential ; Physics Hydrogen Storage and Materials ; Advanced Chemical Physics Studies ; Quantum, superfluid, helium dynamics
Authors: Yanghui Xu | Qin Ou | Qiang He | Zhengsong Wu | Jun Ma | Xiaoliu Huangfu
Source: Journal of environmental chemical engineering (article, 2022-07-26)
Field: Materials Science — Materials Chemistry

Contribution of extracellular polymeric substances fractions to the adsorption of silver nanoparticles by activated sludge Extracellular polymeric substance ; Adsorption ; Chemistry ; Freundlich equation ; Activated sludge ; Chemical engineering ; Wastewater ; Nanoparticle ; Sewage sludge ; Biomass (ecology) ; Chromatography ; Nuclear chemistry ; Sewage treatment ; Organic chemistry ; Biofilm ; Waste management ; Bacteria Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Environmental remediation with nanomaterials
Authors: Maarten W. Saaltink | Paula Rodríguez‐Escales
Source: Water Resources Research (article, 2022-06-06)
Field: Chemistry — Physical and Theoretical Chemistry

Modeling the Organic Carbon Oxidation and Redox Sequence Under the Partial‐Equilibrium Approach: A Discussion by Means of a Semi‐Analytical Solution Abstract In this work, we have developed a semi‐analytical solution for organic carbon oxidation coupled to the reduction‐oxidation sequence assuming the Partial Equilibrium Approach (PEA) and using the decoupling procedure of De Simoni et al. (2005), https://doi.org/10.1029/2005WR004056 . Our solution was applied to two very simple cases. The first assumes only advective transport and the second only diffusive transport. Comparison with a numerical solution showed the adequacy of our analytical solution to be implemented in several scenarios, for example, in organic carbon oxidation in the unsaturated zone or in highly heterogeneous advective domains. We found that for the diffusion case the PEA produced spurious reactions, such as oxidation of N 2 by O 2 when compared with an approach using full kinetics. These reactions do not occur in the advection case. An analysis with the semi‐analytical solution revealed that they are the result of a combination of diffusive fluxes and the fact that the PEA assumes the electron acceptors to react with each other in equilibrium. Our analytical solutions are capable to quantify this shortcoming, becoming a tool to validate numerical models using PEA to describe organic carbon oxidation. Redox ; Decoupling (probability) ; Advection ; Spurious relationship ; Carbon fibers ; Sequence (biology) ; Chemistry ; Diffusion ; Kinetics ; Thermodynamics ; Computer science ; Inorganic chemistry ; Physics ; Algorithm Photochemistry and Electron Transfer Studies ; Spectroscopy and Quantum Chemical Studies ; Advanced oxidation water treatment