jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jing Yuan | Xinpeng Zhang | Jun Xu | Jianping Ding | Wanli Li | Baohua Guo
Source: Materials (article, 2024-11-23)
Field: Materials Science — Biomaterials

Effect of Glycerol Stearates on the Thermal and Barrier Properties of Biodegradable Poly(butylene Adipate-Co-Terephthalate) Two types of glycerol stearates, glycerol monostearate (GMS) and glycerol tristearate (GTS), were added into poly(butylene adipate-co-terephtalate) (PBAT), with the aim to improve their water vapor barrier properties. The effects of the two small molecules on microstructure, chain mobility, and surface hydrophobicity were amply assessed via both experimental and simulation methods. The incorporation of the modifiers at small loadings, 5 wt% of GMS and 1 wt% of GTS, resulted in substantial improvements in water vapor barrier properties, while a further increase in the modifier content resulted in deterioration. The optimal water vapor permeability reached values of 2.63 × 10<sup>-13</sup> g·cm/(cm<sup>2</sup>·s·Pa) and 6.55 × 10<sup>-13</sup> g·cm/(cm<sup>2</sup>·s·Pa), which are substantially lower than the permeability, 8.43 × 10<sup>-13</sup> g·cm/(cm<sup>2</sup>·s·Pa), of neat PBAT. The water vapor permeability of PBAT/GMS blends was also proven to be time-dependent and dramatically decreased with time, mainly due to the migration process of small molecules, forming a waterproof layer. The barrier improvement results are assumed to be related to the hydrophobic effect of glycerol stearate and are largely dependent on the content, polarity, compatibility, and dispersion of modifiers. In addition, the incorporation of modifiers did not largely sacrifice the mechanical strength of PBAT, which is advantageous in mulch film applications. Adipate ; Glycerol ; Materials science ; Biodegradation ; Biodegradable polymer ; Chemical engineering ; Chemistry ; Polymer chemistry ; Organic chemistry ; Composite material ; Polymer biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Polymer crystallization and properties
Authors: Gioele Ancora | Stefano Marchesi | Mauro Botta | Leonardo Marchese | Fabio Carniato | Chiara Bisio
Source: Dalton Transactions (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Silica-based monoliths functionalized with DTPA for the removal of transition and lanthanide ions from aqueous solutions Transition and rare earth metals serve as indispensable raw materials across a broad spectrum of technological applications. However, their utilization is frequently linked to substantial waste production. Consequently, the recycling and recovery of these metals from end-of-life products or metal-contaminated aqueous environments hold significant importance within the framework of a circular economy. In our investigation, we employed synthetic mesoporous silica monoliths, synthesized <i>via</i> the sol-gel method and functionalized with chelating groups, for the efficient recovery of metal ions from aqueous matrices. The monoliths were characterized using a multi-technique approach and were tested in the recovery of paramagnetic Gd<sup>3+</sup>, Cu<sup>2+</sup> and Co<sup>2+</sup> ions from aqueous solutions, using <sup>1</sup>H-NMR relaxometry to evaluate their uptake performance in real time and under simple conditions. Detailed information on the kinetics of the capture process was also highlighted. Finally, the possibility to regenerate the solid sorbents was evaluated. Aqueous solution ; Lanthanide ; Transition metal ; Raw material ; Mesoporous silica ; Mesoporous material ; Materials science ; Metal ions in aqueous solution ; Rare earth ; Chemical engineering ; Ion ; Waste management ; Metal ; Chemistry ; Catalysis ; Organic chemistry ; Metallurgy ; Engineering Mesoporous Materials and Catalysis ; Supercapacitor Materials and Fabrication ; Geochemistry and Elemental Analysis
Authors: Zhuang Zhang | Ping Fang | Yumeng Jiang | Shurong Cui | Chaoyu Yang
Source: ACS Omega (article, 2024-04-24)
Field: Materials Science — Materials Chemistry

Ternary Phase-Field Simulation of Poly(vinylidene fluoride) Microporous Membrane Structures Prepared by Nonsolvent-Induced Phase Separation with Different Additives and Solvent Treatments In this study, an existing ternary membrane system based on nonsolvent-induced phase separation (NIPS) with a phase-field model was optimized. To study and analyze the effects of different additives on the formation of the skin layer and the effects of the three solvents on membrane characterization under the same conditions, two-dimensional simulations of the relevant parameters of a poly(vinylidene fluoride) (PVDF) membrane system were performed. The specific application of quaternary substances in ternary membrane systems was elaborated by determining the cohesive energy density between the additives and solvents, followed by the interaction parameters χ under the joint effect of the two. The results showed that the PVDF microporous membrane formed a dense surface layer at the mass transfer exchange interface, and with an increase in the poly(ethylene glycol) (PEG) concentration, the phase separation of the skin layer was predominantly transformed from liquid-solid partitioning to liquid-liquid partitioning; the number of membrane pores increased with increasing poly(vinylpyrrolidone) (PVP) concentration. The <i>N</i>,<i>N</i>-dimethylacetamide (DMAc) solvent system had the most stable thermodynamic properties; the dimethyl sulfoxide (DMSO) solvent system had mostly large pores running through the membrane and exhibited a porous structure. Related experiments also validated the model. Therefore, this model can be applied to other PVDF ternary membrane systems to better understand the structural development of microporous PVDF membranes under different conditions. Microporous material ; Membrane ; Chemical engineering ; Ternary operation ; Solvent ; Materials science ; Phase (matter) ; Phase inversion ; Fluoride ; Chemistry ; Polymer chemistry ; Chromatography ; Organic chemistry ; Inorganic chemistry ; Composite material Block Copolymer Self-Assembly ; Fluid Dynamics and Thin Films ; Nanomaterials and Printing Technologies
Authors: Zhuoheng Zhou | Thomas Themelis | Tan Lu | Ryan MacIver | Benoı̂t Stijlemans | Hanrong Wen | Bo Zhang | Gert Desmet | Sebastiaan Eeltink
Source: Chemical Engineering Journal (article, 2024-09-26)
Field: Chemistry — Spectroscopy

Quantitative assessment of the 3D pore space and microglobule clustering network to understand chromatographic transport phenomena in polymeric monolithic columns Cluster analysis ; Characterisation of pore space in soil ; Space (punctuation) ; Materials science ; Chromatography ; Chemistry ; Computer science ; Porosity ; Composite material ; Artificial intelligence Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Nathan Aknine | Rémi Pelletier | Andrey S. Klymchenko
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-07-28)
Field: Chemistry — Organic Chemistry

Lipid-directed covalent fluorescent labeling of plasma membranes for long-term imaging, barcoding and manipulation of cells Abstract Fluorescent probes for cell plasma membrane (PM) are generally based on amphiphilic anchors that incorporate non-covalently into biomembranes. Therefore, they are not compatible with fixation and permeabilization, presence of serum, or cell co-culture because of their exchange with the medium. Here, we report a concept of lipid-directed covalent labeling of PM, which exploits transient binding to lipid membrane surface generating high local dye concentration, thus favoring covalent ligation to random proximal membrane proteins. This concept yielded a class of fluorescent probes for PM (MemGraft), where a cyanine dye (Cy3 and Cy5) bears at its two ends low-affinity membrane anchor and reactive group: an activated ester or a maleimide. We found that MemGraft probes with these reactive groups provide efficient PM labelling, in contrast to a series of control compounds, including commercial Cy3-based labels of amino and thiol groups, revealing the crucial role of the membrane anchor combined with high reactivity of activated ester and a maleimide groups. In contrast to conventional PM probes, based on non-covalent interactions, MemGraft labelling approach is compatible with cell fixation, permeabilization, trypsinization and presence of serum. The latter allows long-term cell tracking and video imaging of cell PM dynamics without signs of phototoxicity. The covalent strategy also enables staining and long-term tracking of co-cultured cells labelled in different colors without probes exchange. Moreover, combination of different ratios of MemGraft-Cy3 and MemGraft-Cy5 probes enabled long-term cell barcoding in at least 5 color codes, important for tracking and visualizing multiple cells populations. Ultimately, we found that MemGraft strategy enables efficient biotinylation of cell surface, opening the path to cell surface engineering and cell manipulation. Covalent bond ; Membrane ; Chemistry ; Fluorescence ; Maleimide ; Cyanine ; Biophysics ; Biochemistry ; Cysteine ; Biology ; Organic chemistry Click Chemistry and Applications ; RNA Interference and Gene Delivery ; Advanced biosensing and bioanalysis techniques
Authors: Zhong-Liang Zhang | Ken Kato | H Tamaki | Yoh Matsuki
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Background signal suppression by opposite polarity subtraction for targeted DNP NMR spectroscopy on mixture samples A novel method for background signal suppression is introduced to improve the selectivity of dynamic nuclear polarization (DNP) NMR spectroscopy in the study of target molecules within complex mixtures. The method uses subtraction between positively and negatively enhanced DNP spectra, leading to an improved contrast factor, which is the ratio between the target and background signal intensities. The proposed approach was experimentally validated using a reverse-micelle system that confines the target molecules together with the polarizing agent, OX063 trityl. A substantial increase in the contrast factor was observed, and the contrast factor was optimized through careful selection of the DNP build-up time. A simulation study based on the experimental results provides insights into a strategy for choosing the appropriate DNP build-up time and the corresponding selectivity of the method. Further analysis revealed a broad applicability of the technique, encompassing studies from large biomolecules to surface-modified polymers, depending on the nuclear spin diffusion rate with a range of gyromagnetic ratios. Nuclear magnetic resonance spectroscopy ; Spectroscopy ; Polarity (international relations) ; Nuclear magnetic resonance ; Polarization (electrochemistry) ; SIGNAL (programming language) ; Chemistry ; Analytical Chemistry (journal) ; Two-dimensional nuclear magnetic resonance spectroscopy ; Subtraction ; Molecule ; Materials science ; Physics ; Physical chemistry ; Chromatography ; Computer science ; Organic chemistry ; Mathematics Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography ; NMR spectroscopy and applications
Authors: Deeksha Nimmakayala | Shaswat Srivastava | Sanjeev Kumar
Source: Wiley Interdisciplinary Reviews Energy and Environment (article, 2024-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Self‐discharge in supercapacitors. Part I: Conway's diagnostics Abstract Supercapacitors have emerged as drivers for the advancement of green energy technologies in energy storage systems and energy‐efficient devices. Their ability to rapidly acquire and deliver charge at high current densities and long cycle life is key. However, their high self‐discharge rates prevent their potential use in a wide range of applications, especially when utilizing commonly available activated carbon electrodes. Addressing this bottleneck is hindered by the lack of a comprehensive understanding of the self‐discharge processes. In this article, we provide a concise overview of various types of supercapacitors, followed by an exploration of self‐discharge phenomena within electrochemical systems. Recognizing the limited understanding at a molecular level, this article focuses on characterizing self‐discharge through the nature of the gradual decline in cell potential. We then survey the use of diagnostic methods in the literature to elucidate one or more controlling mechanisms operating during self‐discharge, facilitating a rational search for mitigation. We conclude by emphasizing the need for caution when interpreting controlling mechanisms solely based on cell potential measurements over time. This article is categorized under: Emerging Technologies &gt; Energy Storage Supercapacitor ; Chemistry ; Capacitance ; Electrode ; Physical chemistry Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Aerogels and thermal insulation
Authors: Meng‐Lin Yang | Fengli Liang | Zaixing Wang | Junkui Mao | Zhenzong He
Source: Thermal Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Reducing temperature difference of a direct NH3 tubular solid oxide fuel cell to 1K In this study, a 3-D direct NH3 solid oxide fuel cell was numerically modeled to investigate the effects of NH3 inlet flow velocity, tube structure, and catalyst filling on the internal temperature distribution of the cell. The results show that shortening the length of the NH3 inlet tube and increasing the inlet flow velocity leads to an increase in the temperature difference inside the cell. By perforating the NH3 inlet tube, the temperature difference can be further reduced, and the low temperature zone inside the cell gradually decreases with the perforated area percentage increasing. In addition, placing NH3 decomposition catalyst inside the perforated inlet tube can further improve the temperature difference between the electrodes inside the cell, reducing it from 30 K to about 1 K. Furthermore, the temperature distribution pattern inside the fuel cell with metal supports was investigated, and it was found that the metal support can better export the heat generated inside the fuel cell. This study provides a new idea to improve the temperature distribution of direct NH3 solid oxide fuel cell and enhance the stability and reliability of cell operation. Ammonia ; Materials science ; Environmental science ; Chemistry Advancements in Solid Oxide Fuel Cells ; Ammonia Synthesis and Nitrogen Reduction ; Catalysis and Oxidation Reactions
Authors: Parnuch Hongsawat | Phuri Kalnaowakul | Panida Prarat
Source: Chiang Mai Journal of Science (article, 2024-01-22)
Field: Chemistry — Inorganic Chemistry

Water-based Synthesis of MIL-53(Al) at Room Temperature: An Eff ective Adsorbent for Oxytetracycline (OTC) Antibiotic Removal from Water MIL-53(Al), a fl exible metal-organic framework, was synthesized by a facile method through a water-based method at room temperature, aligning with the principles of green chemistry. The objective was to investigate its effectiveness in removing pharmaceuticals and personal care products (PPCPs), specifi cally focusing on oxytetracycline (OTC). Our fi ndings revealed that MIL-53(Al) possesses a structure with both micropores and mesopores, with a specifi c surface area of 916 m2/g. MIL-53(Al) notably exhibited a higher OTC adsorption capacity than commercially available powder activated carbon (PAC). The adsorption kinetics followed a pseudo-second-order model, while the Langmuir model accurately described the experimental isotherms for OTC adsorption. MIL-53(Al) outperformed previously reported MOF-based adsorbents with a maximum of 1005 mg/g capacity at pH 7. The fl exible structure induces a breathing effect that signifi cantly improves intraparticle diffusion for OTC, contributing to its adsorption effi ciency. The adsorption of OTC was infl uenced by the solution pH, the acid dissociation constants of OTC, and the charged surface of the adsorbent. Pore fi lling, hydrogen bonding, π-π interaction, electrostatic interaction, and hydrophobic interaction were all associated with the adsorptive interaction between OTC and MIL-53(Al). The MIL-53(Al) also demonstrated good regeneration and reuse, with just a little decreased adsorption capacity after three reuse cycles. These fi ndings indicate that green material MIL-53(Al) has the potential to be an effective adsorbent for removing OTC from water matrices Adsorption ; Oxytetracycline ; Mesoporous material ; Chemistry ; Chemical engineering ; Nuclear chemistry ; Materials science ; Organic chemistry ; Antibiotics ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Augusto Martins | T. Contreras | C. Stanford | M. Tuzi | Justo M. Albo | C. O. Escobar | Adam Para | M. Harańczyk | Joon‐Suh Park | Thomas F. Krauss | R. Guénette
Source: White Rose Research Online (University of Leeds, The University of Sheffield, University of York) (preprint, 2024-01-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High efficiency glass-based VUV metasurfaces Most advances in metaoptics have been made at visible wavelengths and above; in contrast, the vacuum ultraviolet (VUV) has barely been explored despite numerous scientific and technological opportunities. Creating metaoptic elements at this short wavelength is challenging due to the scarcity of VUV transparent materials and the small sizes of the required nanostructures. Here, we present the first transmissive VUV (175 nm) metalens. By using UV-grade silica and trading-off the Nyquist requirement for subwavelength structures against feasibility of the fabrication process, we achieve a step-change in diffraction efficiencies for wavelengths shorter than 300 nm. Our large numerical aperture (NA = 0.5) metalens shows an average diffraction efficiency of (53.3 +- 1.4)%. This demonstration opens up new avenues for compact flat optic systems operating in the VUV range. Materials science ; Diffraction ; Wavelength ; Diffraction efficiency ; Optics ; Optoelectronics ; Numerical aperture ; Fabrication ; Ultraviolet ; Aperture (computer memory) ; Nanotechnology ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Optical Coatings and Gratings
Authors: Isaiah Olufemi Akanji | Samuel A. Iwarere | Badruddeen Saulawa Sani | Bello Mukhtar | Baba El-Yakubu Jibril | Michael O. Daramola
Source: Discover Sustainability (article, 2024-08-21)
Field: Materials Science — Materials Chemistry

Polystyrene infused with functionalized reduced graphene oxide as a reusable oil sorbent Adsorption has been reported to be optimal among oil spill cleanup methods due to its simplicity, low capital and operational cost, high removal efficiency and environmental friendliness. However, its continuous usage has been linked to generation of enormous waste, after oil spill cleanup, to which use of reusable oil sorbents has been proposed as a possible solution. Synthetic organic oil sorbents have high mechanical properties compared to other categories of oil sorbents, but they suffer low adsorptive capacities. To address this problem, among other nanoparticles, rGO have been infused in polymeric materials to produce composite oil sorbents characterized with high adsorptive capacities. In this research, surface modified rGO was infused in waste expanded polystyrene, to produce electrospun PS/FrGO composite sorbents by solution blending and electrospinning method. Adsorptive capacities of produced composites were evaluated in four oil samples. Functionalization of rGO was found to cause removal of residual oxygen containing functional groups such as hydroxyl (–OH), and resulted in more hydrophobic surface. Infusion of FrGO, in waste expanded polystyrene resulted into composites with increased surface area, from 71.50 m2/g for pure PS20 to 353.45 m2/g, 429.18 m2/g, 456.14 m2/g for PS20 infused with 1, 2 and 4wt% of FrGO. Increase in oil sorption capacities of the composite, observed in four oil samples corresponds to improved surface area. Produced composites show good recyclability in the four oil samples, at least up to the third sorption cycle. Sorbent ; Graphene ; Polystyrene ; Oxide ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Adsorption ; Composite material ; Polymer ; Engineering Graphene research and applications ; Electrohydrodynamics and Fluid Dynamics ; Surface Modification and Superhydrophobicity
Authors: James W. Whipham | Mohamed Sabba | Laurynas Dagys | Gamal A. I. Moustafa | Christian Bengs | Malcolm H. Levitt
Source: The Journal of Chemical Physics (article, 2024-07-02)
Field: Chemistry — Spectroscopy

Cross-correlated relaxation in the NMR of near-equivalent spin pairs: Longitudinal relaxation and long-lived singlet order The evolution of nuclear spin state populations is investigated for the case of a 13C2-labeled triyne in solution, for which the near-equivalent coupled pairs of 13C nuclei experience cross-correlated relaxation mechanisms. Inversion-recovery experiments reveal different recovery curves for the main peak amplitudes, especially when the conversion of population imbalances to observable coherences is induced by a radio frequency pulse with a small flip angle. Measurements are performed over a range of magnetic fields by using a sample shuttle apparatus. In some cases, the time constant TS for decay of nuclear singlet order is more than 100 times larger than the time constant T1 for the equilibration of longitudinal magnetization. The results are interpreted by a theoretical model incorporating cross-correlated relaxation mechanisms, anisotropic rotational diffusion, and an external random magnetic field. A Lindbladian formalism is used to describe the dissipative dynamics of the spin system in an environment of finite temperature. Good agreement is achieved between theory and experiment. Singlet state ; Observable ; Relaxation (psychology) ; Anisotropy ; Population ; Dissipative system ; Spin–lattice relaxation ; Spin–spin relaxation ; Amplitude ; Physics ; Magnetic field ; Condensed matter physics ; Nuclear magnetic resonance ; Atomic physics ; Paramagnetism ; Quantum mechanics ; Excited state Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Advanced MRI Techniques and Applications
Authors: Olajumoke Alabi‐Babalola | Jie Zhong | Geoff D. Moggridge | Carmine D’Agostino
Source: Chemical Engineering Science (article, 2024-02-28)
Field: Chemistry — Spectroscopy

Rationalizing the use of mutual diffusion prediction models in non-ideal binary mixtures In this paper, we compared seven diffusion models in terms of prediction performances. Using vapour-liquid equilibrium (VLE) data, we calculate the thermodynamic correction factor as a function of composition for eleven binary liquid mixtures using non-random two-liquid and Redlich-Kister models. These data, together with intra-diffusion coefficients, and viscosity values, are used to predict mutual diffusivity. The Darken-based models, which consider a scaling power on the thermodynamic correction factors, give accurate predictions, with average relative deviation (AARD) values between 1 and 20 %. The removal of the scaling power leads to a decrease in prediction accuracy. The viscosity-based models with (Vis-SF) and without (Vis-nSF) scaling factor have AARD of 14 and 30 %, respectively. The dimerization model is inaccurate for most mixtures except those containing water, while the Vignes-based model (V-Gex), which is based on the Gibbs free energy gave high AARD values of 25 %, hence, not as reliable when compared to other models. Thermodynamics ; Scaling ; Diffusion ; Binary number ; Viscosity ; Thermal diffusivity ; Gibbs free energy ; Chemistry ; Statistical physics ; Mathematics ; Physics Diffusion Coefficients in Liquids ; Phase Equilibria and Thermodynamics ; Thermodynamic properties of mixtures