jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Balqees A. Alshahidy | Ammar S. Abbas
Source: BULLETIN OF CHEMICAL REACTION ENGINEERING AND CATALYSIS (article, 2021-08-12)
Field: Chemistry — Inorganic Chemistry

Comparative Study on the Catalytic Performance of a 13X Zeolite and its Dealuminated Derivative for Biodiesel Production Natural kaolin clay was used to successfully prepare 13X zeolite catalysts, which were modified by dealumination with citric acid. Acid leaching eliminates impurities and aluminum, and improves the Si/Al ratio of the zeolite framework. The X-ray diffraction (XRD) patterns of both the original and modified 13X zeolites were the same, indicating that the crystalline frameworks were not destroyed during the dealumination process. X-ray fluorescence data of the dealuminated 13X zeolite showed an improved Si/Al ratio. Also, Atomic Force Microscopy (AFM) was used for the characterization of the catalysts. The catalytic performance of the original and modified catalysts was tested in the esterification reaction of oleic acid in a batch reactor. A higher conversion of oleic acid was obtained using the modified 13X zeolite. The resulting experimental data from the esterification reactions were fitted to the heterogeneous Langmuir-Hinshelwood-Hougen-Watson (LHHW) kinetic model to determine the rates of reaction. The results of the reaction kinetics showed an increase in the rate of reaction velocity and a distinct decrease in the activation energy when using the modified zeolite, indicating that employing the modified catalyst will give a higher conversion over a shorter time through a reaction with less sensitivity to temperature. Copyright © 2021 by Authors, Published by BCREC Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0). Zeolite ; Catalysis ; Oleic acid ; Chemistry ; Chloroplatinic acid ; Reaction rate ; Activation energy ; Leaching (pedology) ; Chemical engineering ; Inorganic chemistry ; Nuclear chemistry ; Organic chemistry ; Platinum Zeolite Catalysis and Synthesis ; Biodiesel Production and Applications ; Catalysis and Hydrodesulfurization Studies
Authors: Radeesha Laknath Agampodi Mendis | Atsushi Sekimoto | Yasunori Okano | Hisashi Minakuchi | S. Dost
Source: Crystals (article, 2021-01-26)
Field: Materials Science — Materials Chemistry

The Relative Contribution of Solutal Marangoni Convection to Thermal Marangoni Flow Instabilities in a Liquid Bridge of Smaller Aspect Ratios under Zero Gravity The effect of solutal Marangoni convection on flow instabilities in the presence of thermal Marangoni convection in a Si-Ge liquid bridge with different aspect ratios As has been investigated by three-dimensional (3D) numerical simulations under zero gravity. We consider a half-zone model of a liquid bridge between a cold (top plane) and a hot (bottom plane) disks. The highest Si concentration is on the top of the liquid bridge. The aspect ratio (As) drastically affects the critical Marangoni numbers: the critical solutal Marangoni number (under small thermal Marangoni numbers (MaTAs≲1800)) has the same dependence on As as the critical thermal Marangoni number (under small solutal Marangoni numbers (400≲MaCAs≲800)), i.e., it decreases with increasing As. The azimuthal wavenumber of the traveling wave mode increases as decreasing As, i.e., larger azimuthal wavenumbers (m=6,7,11,12, and 13) appear for As=0.25, and only m=2 appears when As is one and larger. The oscillatory modes of the hydro waves have been extracted as the spatiotemporal structures by using dynamic mode decomposition (DMD). The present study suggests a proper parameter region of quiescent steady flow suitable for crystal growth for smaller aspect ratios of the liquid bridge. Marangoni number ; Marangoni effect ; Convection ; Wavenumber ; Zero gravity ; Mechanics ; Thermal ; Materials science ; Physics ; Thermodynamics ; Optics Solidification and crystal growth phenomena ; Fluid Dynamics and Thin Films ; Nonlinear Dynamics and Pattern Formation
Authors: Christophe Vanderaa | Laurent Gatto
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2021-04-12)
Field: Chemistry — Spectroscopy

Replication of single-cell proteomics data reveals important computational challenges Abstract Introduction Mass spectrometry-based proteomics is actively embracing quantitative, single-cell level analyses. Indeed, recent advances in sample preparation and mass spectrometry (MS) have enabled the emergence of quantitative MS-based single-cell proteomics (SCP). While exciting and promising, SCP still has many rough edges. The current analysis workflows are custom and built from scratch. The field is therefore craving for standardized software that promotes principled and reproducible SCP data analyses. Areas covered This special report is the first step toward the formalization and standardization of SCP data analysis. scp, the software that accompanies this work, successfully replicates one of the landmark SCP studies and is applicable to other experiments and designs. We created a repository containing the replicated workflow with comprehensive documentation in order to favor further dissemination and improvements of SCP data analyses. Expert opinion Replicating SCP data analyses uncovers important challenges in SCP data analysis. We describe two such challenges in detail: batch correction and data missingness. We provide the current state-of-the-art and illustrate the associated limitations. We also highlight the intimate dependence that exists between batch effects and data missingness and offer avenues for dealing with these exciting challenges. 1 Article highlights Single-cell proteomics (SCP) is emerging thanks to several recent technological advances, but further progress is still lagging due to the lack of principled and systematic data analysis. This work offers a standardized solution for the processing of SCP data demonstrated by the replication of a landmark SCP work. Two important challenges remain: batch effects and data missingness. Furthermore, these challenges are not independent and therefore need to be modeled simultaneously. Workflow ; Computer science ; Replication (statistics) ; Data science ; Standardization ; Documentation ; Software ; Missing data ; Consistency (knowledge bases) ; Database ; Artificial intelligence ; Machine learning Advanced Proteomics Techniques and Applications ; Single-cell and spatial transcriptomics ; Ferroptosis and cancer prognosis
Authors: Mu He | Lei Zhang
Source: International Journal of Energy Research (article, 2021-04-18)
Field: Materials Science — Materials Chemistry

Prediction of <scp>solar‐chargeable</scp> battery materials: A <scp>text‐mining</scp> and <scp>first‐principles</scp> investigation Photo-rechargeable batteries utilize the solar energy to wirelessly charge the lithium-ion batteries, which are feasible to realize more portable electric vehicles and electronic devices. However, the photo-rechargeable battery materials are scarce and the search for the potential photo-rechargeable battery materials that are capable of simultaneous light-responsiveness and lithium-ion storage is critical. In this manuscript, we employ a novel material discovery process combining the text-mining and first-principles investigation to identify and evaluate the potential photo-battery material candidates via unsupervised learning of the materials science literature. The text-mining process extracts useful information from the literature, detects possible materials reported in the papers that are previously unknown to the photo-rechargeable battery application, and establishes the hidden relationships between the chemical names and their applicability to the photo-rechargeable battery materials. New potential photo-rechargeable battery materials are proposed. The present study highlights the importance of the text-mining method for the energy conversion and storage applications, and provides a rational design strategy to develop novel energy materials. Battery (electricity) ; Chemistry ; Computer science ; Engineering ; Process engineering ; Thermodynamics ; Physics Machine Learning in Materials Science ; Advanced Battery Technologies Research ; Advancements in Battery Materials
Authors: Jaime Millán‐Santiago | Rafael Lucena | Soledad Cárdenas
Source: Journal of Separation Science (review, 2021-09-24)
Field: Chemistry — Spectroscopy

Wooden‐based materials: Eco‐friendly materials for direct mass spectrometric analysis and microextraction Lignocellulosic materials have arisen as a sustainable alternative in microextraction techniques during the last 10 years. As they are natural materials, their use fits into some of the principles of Green Analytical Chemistry. Their inherent porosity, narrow shape, and rigidity permit their use in ambient ionization mass spectrometry techniques. In particular, the combination of wooden-based materials and direct analysis gives birth to the so-called wooden-tip electrospray ionization mass spectrometry technique. This approach has been used for the direct analysis of complex samples, and as a streamlined tool for fingerprint quality analysis. Also, wooden-based materials can be superficially modified to boost the interaction with target compounds, allowing their isolation from complex samples. This review describes the potential and applicability of direct analysis using lignocellulosic materials, as well as other alternatives related to their use in microextraction. Mass spectrometry ; Solid-phase microextraction ; Environmental analysis ; Ambient ionization ; Chemistry ; Electrospray ionization ; Environmentally friendly ; Process engineering ; Materials science ; Ionization ; Chromatography ; Gas chromatography–mass spectrometry ; Chemical ionization ; Organic chemistry ; Engineering Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development ; Isotope Analysis in Ecology
Authors: Hanna L. B. Boström | Gregor Kieslich
Source: The Journal of Physical Chemistry C (article, 2021-01-04)
Field: Chemistry — Inorganic Chemistry

Influence of Metal Defects on the Mechanical Properties of ABX<sub>3</sub> Perovskite-Type Metal-formate Frameworks Defects are emerging as a key tool for fine-tuning the stimuli-responsive behavior of coordination polymers and metal-organic frameworks. Here, we study the ramifications of defects on the mechanical properties of the molecular perovskite [C(NH2)(3)]Mn-II(HCOO)(3) and its defective analogue [C(NH2)(3)]Fe-2/3(III)square(1/3)(HCOO)(3), where q = vacancy. Defects reduce the bulk modulus by 30% and give rise to a temperature-driven phase transition not observed in the nondefective system. The results highlight the opportunities that come with defect-engineering approaches to alter the mechanical properties and underlying thermodynamics, with important implications for the research on stimuli-responsive materials. Perovskite (structure) ; Materials science ; Modulus ; Phase (matter) ; Formate ; Vacancy defect ; Metal-organic framework ; Phase transition ; Polymer ; Metal ; Chemical physics ; Crystallography ; Thermodynamics ; Composite material ; Physical chemistry ; Metallurgy ; Chemistry ; Catalysis ; Adsorption ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Perovskite Materials and Applications ; Organic and Molecular Conductors Research
Authors: Lucija Mandić | Anja Sadžak | Ina Erceg | Goran Baranović | Suzana Šegota
Source: Antioxidants (article, 2021-07-28)
Field: Materials Science — Biomaterials

The Fine-Tuned Release of Antioxidant from Superparamagnetic Nanocarriers under the Combination of Stationary and Alternating Magnetic Fields Superparamagnetic magnetite nanoparticles (MNPs) with excellent biocompatibility and negligible toxicity were prepared by solvothermal method and stabilized by widely used and biocompatible polymer poly(ethylene glycol) PEG-4000 Da. The unique properties of the synthesized MNPs enable them to host the unstable and water-insoluble quercetin as well as deliver and localize quercetin directly to the desired site. The chemical and physical properties were validated by X-ray powder diffraction (XRPD), field emission scanning electron microscopy (FE-SEM), atomic force microscopy (AFM), superconducting quantum interference device (SQUID) magnetometer, FTIR spectroscopy and dynamic light scattering (DLS). The kinetics of in vitro quercetin release from MNPs followed by UV/VIS spectroscopy was controlled by employing combined stationary and alternating magnetic fields. The obtained results have shown an increased response of quercetin from superparamagnetic MNPs under a lower stationary magnetic field and s higher frequency of alternating magnetic field. The achieved findings suggested that we designed promising targeted quercetin delivery with fine-tuning drug release from magnetic MNPs. Superparamagnetism ; Dynamic light scattering ; Nanocarriers ; Materials science ; Magnetic nanoparticles ; Chemical engineering ; Fourier transform infrared spectroscopy ; Ethylene glycol ; Biocompatibility ; Nanoparticle ; Nanotechnology ; Analytical Chemistry (journal) ; Nuclear chemistry ; Chemistry ; Magnetic field ; Organic chemistry ; Magnetization Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Biochemical effects in animals
Authors: Joachim F. R. Van Guyse | Debaditya Bera | Richard Hoogenboom
Source: Polymers (article, 2021-01-26)
Field: Chemistry — Organic Chemistry

Adamantane Functionalized Poly(2-oxazoline)s with Broadly Tunable LCST-Behavior by Molecular Recognition Smart or adaptive materials often utilize stimuli-responsive polymers, which undergo a phase transition in response to a given stimulus. So far, various stimuli have been used to enable the modulation of drug release profiles, cell-interactive behavior, and optical and mechanical properties. In this respect, molecular recognition is a powerful tool to fine-tune the stimuli-responsive behavior due to its high specificity. Within this contribution, a poly(2-oxazoline) copolymer bearing adamantane side chains was synthesized via triazabicyclodecene-catalyzed amidation of the ester side chains of a poly(2-ethyl-2-oxazoline-<i>stat</i>-2-methoxycarbonylpropyl-2-oxazoline) statistical copolymer. Subsequent complexation of the pendant adamantane groups with sub-stoichiometric amounts (0-1 equivalents) of hydroxypropyl β-cyclodextrin or β-cyclodextrin enabled accurate tuning of its lower critical solution temperature (LCST) over an exceptionally wide temperature range, spanning from 30 °C to 56 °C. Furthermore, the sharp thermal transitions display minimal hysteresis, suggesting a reversible phase transition of the complexed polymer chains (i.e., the β-cyclodextrin host collapses together with the polymers) and a minimal influence by the temperature on the supramolecular association. Analysis of the association constant of the polymer with hydroxypropyl β-cyclodextrin via <sup>1</sup>H NMR spectroscopy suggests that the selection of the macrocyclic host and rational polymer design can have a profound influence on the observed thermal transitions. Lower critical solution temperature ; Adamantane ; Polymer ; Copolymer ; Materials science ; Polymer chemistry ; Cyclodextrin ; Amphiphile ; Phase transition ; Supramolecular chemistry ; Chemistry ; Molecule ; Organic chemistry ; Thermodynamics Advanced Polymer Synthesis and Characterization ; Synthesis and properties of polymers ; Polymer Nanocomposites and Properties
Authors: Wei‐Chao Song | Chen-Chen Geng | Shengyang Li | Ling Liang | Xiu‐Guang Wang | En‐Cui Yang | Xiao‐Jun Zhao
Source: Chemical Communications (article, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

Photo-oligomerization by shifting the coordination site in a luminescent coordination polymer A layered coordination polymer (CP) with the fine-tuned alignment of four diolefinic ligands has been designed by shifting the coordination site of the ligand. The trimeric and tetrameric cyclobutane derivatives were reversely achieved by the photoinitiated [2+2] cycloaddition of the CP due to the favorable Schmidt's distance. More interestingly, a dynamic fluorescence shift was observed during the photo-oligomerization and heat-cycloreversion of the CP system. Luminescence ; Coordination polymer ; Ligand (biochemistry) ; Coordination complex ; Chemistry ; Polymer ; Crystallography ; Photochemistry ; Materials science ; Optoelectronics ; Receptor ; Organic chemistry ; Metal Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Porphyrin and Phthalocyanine Chemistry
Authors: Sana Yaqoob | Nourina Nasim | Rahila Khanam | Yan Wang | Almas Jabeen | Urooj Qureshi | Zaheer Ul‐Haq | Hesham R. El‐Seedi | Zi‐Hua Jiang | Farooq‐Ahmad Khan
Source: Molecules (article, 2021-02-26)
Field: Chemistry — Organic Chemistry

Synthesis of Highly Potent Anti-Inflammatory Compounds (ROS Inhibitors) from Isonicotinic Acid In search of anti-inflammatory compounds, novel scaffolds containing isonicotinoyl motif were synthesized via an efficient strategy. The compounds were screened for their in vitro anti-inflammatory activity. Remarkably high activities were observed for isonicotinates <b>5</b>-<b>6</b> and <b>8a</b>-<b>8b</b>. The compound <b>5</b> exhibits an exceptional IC<sub>50</sub> value (1.42 ± 0.1 µg/mL) with 95.9% inhibition at 25 µg/mL, which is eight folds better than the standard drug ibuprofen (11.2 ± 1.9 µg/mL). To gain an insight into the mode of action of anti-inflammatory compounds, molecular docking studies were also performed. Decisively, further development and fine tuning of these isonicotinates based scaffolds for the treatment of various aberrations is still a wide-open field of research. Isonicotinic acid ; Chemistry ; Ibuprofen ; In vitro ; Combinatorial chemistry ; IC50 ; Docking (animal) ; Anti-inflammatory ; Drug ; Stereochemistry ; Pharmacology ; Biochemistry ; Organic chemistry ; Biology ; Medicine ; Hydrazide Synthesis and biological activity ; Synthesis and Biological Evaluation ; Click Chemistry and Applications
Authors: Rajshree Chakrabarti | Peter G. Vekilov
Source: Crystal Growth & Design (article, 2021-11-18)
Field: Materials Science — Materials Chemistry

Dual Mode of Action of Organic Crystal Growth Inhibitors Crystallization often proceeds in media with rich chemical compositions. In pursuit of insight into how foreign compounds interact with the structures and dynamics that comprise crystal growth, we explore the mechanisms employed by protoporphyrin IX to inhibit the growth of etioporphyrin I crystals. Crystals of porphyrins exhibit potential for use as organic semiconductors, solar cells, and field-effect transistors. We employ solutions in 1-octanol and combine time-resolved in-situ atomic force microscopy (AFM) with scanning electron microscopy and absorption spectroscopy. We demonstrate that protoporphyrin IX does not sequester etioporphyrin I in soluble complexes, which would lower the amount of growth-competent etioporphyrin I. We show that the microscopic and mesoscopic structures on the crystal surface and their dynamics during growth unequivocally report on the interactions of the modifier with the crystal surface. AFM observations eliminate lattice strain caused by PPIX molecules, embedded in the top crystal layer or merely bound to it, as a factor for step inhibition. The lack of long-lasting strain allows steps to revert to uninhibited growth after the inhibitor is purged. We show that an inhibitor may bind to both kinks and crystal surfaces and thus exert a dual mode of suppression. We develop an analytical model for step growth in the presence of a dual-action modifier that highlights an antagonistic element of the cooperativity of the two modes of inhibition enforced by the decline of step edge free energy after the modifier associates to kinks. Our results demonstrate that dual-action inhibitors are superior regulators of crystal growth that afford the opportunity to fine-tune the degree of inhibition required to optimize the growth and shape of crystals of interest. Chemistry ; Crystal (programming language) ; Crystallography ; Crystal growth ; Crystallization ; Chemical physics ; Stereochemistry ; Biophysics ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Calcium Carbonate Crystallization and Inhibition ; Force Microscopy Techniques and Applications
Authors: Akanksha Singh Baghel | Anjali Aghi | Amit Kumar
Source: The Journal of Organic Chemistry (article, 2021-07-01)
Field: Chemistry — Organic Chemistry

Ru(II)-Catalyzed Controlled Cross-Dehydrogenative Coupling of Benzamides with Activated Olefins via Weakly Coordinating Primary Amides Ru(II)-catalyzed regioselective <i>ortho</i>-alkenylation of primary benzamides with activated olefins has been realized over the competitive cyclized products. This reaction overall proceeds via a cross-dehydrogenative coupling (CDC) reaction using a simple and weakly coordinating primary amide group in the presence of an inexpensive Ru(II) salt and allows the controlled introduction of olefin motifs at the <i>ortho</i>-position of benzamides. The key to the success of this strategy depends on fine-tuning the reaction conditions. The developed protocol has demonstrated excellent regio/diastereoselectivity and a good functional group tolerance with wide substrate scope and obviates the requirement of external auxiliaries as well as the costly metal catalyst. Detailed mechanistic studies indicate the involvement of the base-assisted internal electrophilic-type substitution (BIES) step in the reaction mechanism. Chemistry ; Amide ; Regioselectivity ; Combinatorial chemistry ; Catalysis ; Olefin fiber ; Functional group ; Primary (astronomy) ; Substrate (aquarium) ; Electrophile ; Coupling reaction ; Medicinal chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Wan‐Ting Chiu | Takuya Ishigaki | Naoki Nohira | Akira Umise | Masaki Tahara | Tomonari Inamura | Hideki Hosoda
Source: Intermetallics (article, 2021-03-18)
Field: Materials Science — Materials Chemistry

Influence of the precipitates on the shape memory effect and superelasticity of the near–eutectoid Ti–Au–Fe alloy towards biomaterial applications Materials science ; Alloy ; Pseudoelasticity ; Eutectic system ; Microstructure ; Shape-memory alloy ; Metallurgy ; Ductility (Earth science) ; Ternary operation ; Martensite Titanium Alloys Microstructure and Properties ; Orthopaedic implants and arthroplasty ; Bone Tissue Engineering Materials