jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yasemin Işıkver | Nihat Alkan
Source: Polymer Bulletin (article, 2023-09-12)
Field: Chemistry — Inorganic Chemistry

Chemically functionalized poly(AAm-AMPSA) superadsorbent hydrogels for removal of uranyl from aqueous solutions Self-healing hydrogels ; Uranyl ; Aqueous solution ; Polymer chemistry ; Chemical engineering ; Materials science ; Polymer ; Chemistry ; Polymer science ; Organic chemistry ; Composite material Radioactive element chemistry and processing ; Extraction and Separation Processes ; Covalent Organic Framework Applications
Authors: Wolfgang Flachberger | Jiřı́ Svoboda | Thomas Antretter | Manuel Petersmann | Silvia Leitner
Source: Continuum Mechanics and Thermodynamics (article, 2023-10-13)
Field: Materials Science — Materials Chemistry

Numerical treatment of reactive diffusion using the discontinuous Galerkin method Abstract This work presents a new finite element variational formulation for the numerical treatment of diffusional phase transformations using the discontinuous Galerkin method (DGM). Steep concentration and property gradients near phase boundaries require particular focus on a sound numerical treatment. There are different ways to tackle this problem ranging from (i) the well-known phase field method (PFM) (Biner et al. in Programming phase-field modeling, Springer, Berlin, 2017, Emmerich in The diffuse interface approach in materials science: thermodynamic concepts and applications of phase-field models, Springer, Berlin, 2003), where the interface is described continuously to (ii) methods that allow sharp transitions at phase boundaries, such as reactive diffusion models (Svoboda and Fischer in Comput Mater Sci 127:136–140, 2017, 78:39–46, 2013, Svoboda et al. in Comput Mater Sci 95:309–315, 2014). Phase transformation problems with continuous property changes can be implemented using the continuous Galerkin method (GM). Sharp interface models, however, lead to stability problems with the GM. A method that is able to treat the features of sharp interface models is the discontinuous Galerkin method. This method is well understood for regular diffusion problems (Cockburn in ZAMM J Appl Math Mech 83(11):731–754, 2003). As will be shown, it is also particularly well suited to model phase transformations. We discuss the thermodynamic background by review of a multi-phase, binary system. A new DGM formulation for the phase transformation problem with sharp interfaces is then introduced. Finally, the derived method is used in a 2D microstructural evolution simulation that features a binary, three-phase system that also takes the vacancy mechanism of solid body diffusion into account. Discontinuous Galerkin method ; Finite element method ; Galerkin method ; Phase (matter) ; Diffusion ; Transformation (genetics) ; Field (mathematics) ; Applied mathematics ; Focus (optics) ; Stability (learning theory) ; Mathematics ; Computer science ; Mathematical analysis ; Physics ; Thermodynamics ; Chemistry Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Microstructure and mechanical properties
Authors: Asmaa Abuessawy | Amr Fouda Fouda | Adel A.‐H. Abdel‐Rahman | Mohamed A. Hawata | Nora A. Hamad
Source: Research Square (preprint, 2023-05-19)
Field: Chemistry — Organic Chemistry

New modified heterocyclic-magnetite chitosan nanocomposite for efficient alizarin red dye removal: adsorption analysis and antibacterial activity. Abstract Alizarin Red (AR) is one of the most colored hazardous industrial dye. For effective removal of AR, a new sorbent of modified heterocyclic- magnetite chitosan nanocomposite (AOC@MC) was synthesized and characterized by FTIR, TGA, and SEM-EDX Effect of contact time, pH, adsorbent dosage, initial Alizarine Red concentration and temperature was investigated. The maximum AR removal was 98.9% and attained at optimum conditions which were pH = 3.0, contact time = 50 min., and adsorbent dosage = 0.03 g/L. The €findings revealed that at pH 3 and 30◦ C, the maximum adsorption capacity was approximately 162 mg/g. Within 50 min, equilibrium adsorption was attained. A pseudo-second-order equation might be used to fit the kinetic data that was acquired at the optimal pH level of 3. Langmuir adsorption isotherms could accurately represent the adsorption process. The antimicrobial properties of the functionalized sorbent and its heterocyclic base are characterized by determining the zone of inhibition (ZOI) against Staphylococcus aureus and Klebsiella pneumonia as a model for Gram-positive and Gram-negative bacteria respectively. The modified chitosan sorbent (AOC@MC) exhibits promising activity with clear zones of 20.1 ± 0.2 and 17.6 ± 0.4 mm for S. aureus and K. pneumonia respectively. Whereas, the synthesized heterocyclic compounds didn’t show antibacterial activity toward tested strains. Overall, the modified compound was efficient on AR dye removal and antibacterial activity compared to unmodified and heterocyclic compounds. Sorbent ; Adsorption ; Chitosan ; Nuclear chemistry ; Chemistry ; Antibacterial activity ; Langmuir adsorption model ; Alizarin ; Organic chemistry ; Bacteria Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Synthesis of Tetrazole Derivatives
Authors: Yongdan Li | Sun Xiao | Jiayi Chen | Le Sun
Source: Journal of Research Updates in Polymer Science (article, 2023-07-05)
Field: Chemistry — Organic Chemistry

Hemicellulose-g-PAAc/TiO2 Nanocomposite Hydrogel for Dye Removal Dyes pollution on urban environment is of great concern because of the human health hazards associated with this kind of contaminants, and the use of low-cost photocatalytic composite material is an efficient treatment method to minimize the environmental impact. A novel hemicellulose-g-PAAc/TiO2 composite hydrogel was prepared as a promising alternative material for dye removal. Wheat straw hemicellulose and TiO2 nanoparticles were first modified and then incorporated into hydrogel via covalent bonds. Effects of gel dosage, pH, initial concentration and contact time on the adsorption amount of methylene blue were systematically studied using the prepared hydrogel. The equilibrium adsorption data was fitted well to the Freundlich isotherm model, and Langmuir isotherm analysis indicated that the adsorption capacity of the hemicellulose-g-PAAc/TiO2 composite hydrogel was 389.1 mg/g, and adsorption kinetic study showed that the adsorption process can be described by the pseudo second-order kinetic model. The prepared composite hydrogel exhibited high photodegradation ability for methylene blue under alkaline conditions, and all results indicated that the hemicellulose-g-PAAc/TiO2 composite hydrogel had excellent photocatalytic degradability for dyes, which can be used in practical process. Hemicellulose ; Adsorption ; Materials science ; Freundlich equation ; Methylene blue ; Langmuir adsorption model ; Chemical engineering ; Composite number ; Photodegradation ; Langmuir ; Photocatalysis ; Nanocomposite ; Composite material ; Chemistry ; Cellulose ; Organic chemistry ; Catalysis Nanomaterials for catalytic reactions ; Hydrogels: synthesis, properties, applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Paritosh Kumar Yadav | Tika Ram Lamichhane
Source: Journal of Nepal Physical Society (article, 2023-08-25)
Field: Chemistry — Physical and Theoretical Chemistry

A Comparative Analysis of Force Fields of Drug-Like Molecules: Omeprazole, Favipiravir and Amoxicillin by using Bonded and Non-Bonded Potential Distributions This research aims to compare and analyze the force field parameters of drug-like compounds generated by the online servers CGenFF, SwissParam, and LigParGen. CHARMM27, OPLS-AA, and CHARMM36 force fields of amoxicillin, favipiravir, and omeprazole have been examined by bonded and non-bonded energy distributions of the potential function. The local terms of the force field function are bond length, bond angle, and dihedral potentials, while the non-local terms are van der Waals and pairwise electrostatic interactions. The parabolic curves of bond length potential appear to internally bend because of the larger values of force constants. The bond length and angle energies are lowest at reference values for each of the corresponding atom pairs in the molecules. The higher values of the bending force constant positively deflect the sinusoidal curve from the equilibrium position according to the dihedral angle energy distribution. The Lennard-Jones interaction exhibits the same repellent nature at closer ranges and the same attracting nature at farther ranges whereas a mildly differentiated interaction is seen at the intermediate state as a result of changing well-depth parameters. Depending on the size of the optimized partial charges, it is discovered in electrostatic interaction that the distributions of end-to-end lengths of identical atom pairs are more exponentially skewed from one another. The main cause of inconsistency in the results of MD simulations for the same protein-ligand system is due to the shifted topology and parameters. Dihedral angle ; van der Waals force ; Force field (fiction) ; Bond length ; Chemistry ; Potential energy ; Molecular geometry ; Atom (system on chip) ; Interaction energy ; Molecular physics ; Computational chemistry ; Molecule ; Atomic physics ; Physics ; Hydrogen bond ; Quantum mechanics Crystallography and molecular interactions ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Maisa Siddiq Abduh
Source: Research Square (preprint, 2023-08-02)
Field: Materials Science — Biomaterials

Anticancer analysis of CD44 targeted Cyclosporine loaded thiolated chitosan nanoformulations for sustained release in triple-negative breast cancer. Zeta potential ; Chitosan ; Triple-negative breast cancer ; Chemistry ; Nanocarriers ; Drug delivery ; Pharmacology ; Drug ; Breast cancer ; Materials science ; Nanoparticle ; Nanotechnology ; Cancer ; Medicine ; Biochemistry ; Organic chemistry Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Advanced Drug Delivery Systems
Authors: Deepika Jamwal | Vishal Mutreja | Rahul | S.K. Mehta | Akash Katoch | Sang Sub Kim
Source: Research Square (preprint, 2023-01-16)
Field: Materials Science — Materials Chemistry

Tungsten Oxide Nanostructures Peculiarity and Photocatalytic Activity for the Efficient Elimination of the Organic Pollutant Photocatalysis ; Pollutant ; Tungsten ; Tungsten oxide ; Oxide ; Nanostructure ; Catalysis ; Materials science ; Nanotechnology ; Environmental chemistry ; Chemistry ; Chemical engineering ; Environmental science ; Metallurgy ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Gas Sensing Nanomaterials and Sensors
Authors: Shuo Zhao | Jiaxiang Li | Jindong Hao | Tianyu Wang | Jie Gu | Cuihua An | Qibo Deng | Zhifeng Wang | Shuai Wu | Libin Zhao | Ning Hu
Source: Metals (article, 2023-06-28)
Field: Materials Science — Materials Chemistry

Electro-Chemical Actuation of Nanoporous Metal Materials Induced by Surface Stress Similar to biological muscles, the actuator materials can function as artificial muscles by directly converting an external stimulus in the form of electrical or chemical energy into a mechanical response through the reversible changes in material dimensions. As a new type of high surface-area actuator materials, nanoporous metals represent a novel class of smart electrodes that undergo reversible dimensional changes when applying an electronic voltage on the surface. The dimensional changes in nanoporous metal/polymer composite still originate from the surface stress of nanoporous metal. Additionally, this surface stress can be modulated by the co-adsorbed sulfate counter-ions that are present in the doped polymer chains coating matrix upon the application of an external potential. Nanoporous metals fabricated by dealloying have received extensive attention in many areas, such as catalysis/electrocatalysis, energy conversion/storage, and sensing/biosensing. In this review, we focus on the recent developments of dealloyed nanoporous metals in the application of actuation. In particular, we summarize the experimental strategies in the studies and highlight the recent advances in the actuator materials. Finally, we conclude with outlook and perspectives with respect to future research on dealloyed nanoporous metals in applications of actuation in electrochemical or chemical environment. Nanoporous ; Materials science ; Nanotechnology ; Electrocatalyst ; Actuator ; Polymer ; Adsorption ; Coating ; Electrochemistry ; Electrode ; Metal ; Composite material ; Chemistry ; Computer science ; Metallurgy Nanoporous metals and alloys ; Supercapacitor Materials and Fabrication ; Anodic Oxide Films and Nanostructures
Authors: Zaoming Wang | Idaira Pacheco‐Fernández | James E. Carpenter | Takuma Aoyama | Guoji Huang | Ali Pournaghshband Isfahani | Behnam Ghalei | Easan Sivaniah | Kenji Urayama | Yamil J. Colón | Shuhei Furukawa
Source: ChemRxiv (preprint, 2023-07-06)
Field: Materials Science — Materials Chemistry

Pore-networked membrane for trace-level molecular separations in environmental water The wide presence of pharmaceuticals and personal care products (PPCPs) in water is a major concern regarding current emerging pollution and urges their selective monitoring to establish water quality management. Microporous materials have been developed to extract organic contaminants and further embedded as fillers into polymeric composites like matrix-mixed membranes (MMMs) for practical use. Considering the relatively large molecular size of PPCPs and their slow diffusion in the membrane, the MMM configuration is, however, inadequate for liquid-phase separations. Here we report pore-networked membranes (PNMs) based on the concept of interconnecting the microporous fillers within the polymer matrix to form a continuous porous phase. Linked metal-organic polyhedra (MOP) network is designed for the continuous porous phase with tunable micro/mesopores, which are accessible for big PPCP molecules to facilitate their diffusion and adsorption. By contrast to MMMs, PNMs show enhanced stability, capacity and extraction selectivity towards specific pharmaceutical drugs amongst 13 PPCPs in environmental water matrices at trace-level concentrations. Microporous material ; Membrane ; Adsorption ; Environmental impact of pharmaceuticals and personal care products ; Mesoporous material ; Porosity ; Chemical engineering ; Phase (matter) ; Materials science ; Diffusion ; Matrix (chemical analysis) ; Nanotechnology ; Environmental chemistry ; Chemistry ; Chromatography ; Environmental science ; Environmental engineering ; Organic chemistry ; Composite material ; Wastewater Covalent Organic Framework Applications ; Membrane Separation Technologies ; Membrane Separation and Gas Transport
Authors: Harrison Landfield | Nicholas Kalamaris | Muzhou Wang
Source: ChemRxiv (preprint, 2023-10-16)
Field: Materials Science — Materials Chemistry

Extreme Dependence of Dynamics on Concentration in Highly Crowded Polyelectrolyte Solutions Charge carrying species, such as polyelectrolytes, are vital to natural and synthetic processes that rely on their dynamic behavior. Using single-particle tracking techniques, the diffusivity of individual polyelectrolyte chains and overall system viscosity are determined for concentrated polylysine solutions. These studies show experimental scaling dependences much stronger than theoretical predictions for both neutral polymers and polyelectrolytes. Similar dependences are observed in concentrated solutions prepared at a variety of pH and counterion conditions. Hindered system dynamics are attributed to contributions from monomeric friction and the large effective excluded volume of polyelectrolyte chains. These forces restrict the movement of polymers through the sample and their effects are seen over a wide range of concentrations. The framework of the Ventras Duda free volume theory is used to compare polyelectrolyte and neutral systems. Overall, these results are applicable to behavior in crowded biological systems, such as intracellular environments where the mobility of proteins is strongly inhibited. Polyelectrolyte ; Chemical physics ; Counterion ; Polymer ; Scaling ; Chemistry ; Thermal diffusivity ; Excluded volume ; Statistical physics ; Thermodynamics ; Ion ; Physics ; Organic chemistry Material Dynamics and Properties ; Protein Structure and Dynamics ; Electrostatics and Colloid Interactions
Authors: Asma D. Alomari | Dalal Alezi | Mohamed Abdel Salam
Source: Catalysts (article, 2023-01-20)
Field: Chemistry — Inorganic Chemistry

Synthesis and Characterization of Terbium-Based Metal Organic Framework for Environmental Remediation Application In the present study, terbium-based metal-organic frameworks (MOFs) based on fcu topology, fcu-Tb- FTZB-MOF, was synthesized using 2-fluoro-4-(1H-tetrazol-5-yl)benzoic acid (FTZB) as a linear ligand, and then was characterized using powder X-ray diffraction (PXRD) and Brunauer-Emmett-Teller (BET) analysis and to study the texture properties of the Tb-FTZB-MOF. The characterization results confirmed the successful synthesis of the high surface area Tb-FTZB-MOF (1220 m2/g). The synthesized Tb-FTZB-MOF was then applied as a catalytic adsorbent to remove direct violet 31 (DV31) dye as an example of organic pollutants, from a model and real solution. The effect of various operational parameters such as adsorbent loading, contact time, initial DV31 dye concentration, initial solution pH, different water matrix, temperature, and ionic strength have also been evaluated. Solution pH and temperature significantly influenced the adsorption of DV31 dye using Tb-FTZB-MOF, and the results should efficiently remove the DV31 dye at ambient temperature, and at pH value of 8.0 using 35 mg Tb-FTZB-MOF, within few minutes. The process was studied kinetically and found to follow the pseudo-second-order kinetic model, and thermodynamically the process was spontaneous, endothermic, with a positive entropy. Finally, the result showed that Tb-FTZB-MOF was able to adsorb a high percentage of DV31 dye and maintained reasonable efficiency even after five cycles, indicating that Tb-FTZB-MOF could be a promising adsorbent in wastewater remediation. Terbium ; Adsorption ; Metal-organic framework ; Endothermic process ; Powder diffraction ; Benzoic acid ; Materials science ; Inorganic chemistry ; Chemistry ; Nuclear chemistry ; Organic chemistry ; Ion Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal
Authors: Jaqueline Riad | Mosaad S. Mohamed | Samar S. Fatahala | Yara E. Mansour
Source: Egyptian Journal of Chemistry (article, 2023-08-27)
Field: Chemistry — Organic Chemistry

Design and Synthesis of Some N-4-Substituted Pyrrolopyrimidines with Promising Anticancer Effects The leading cause of death worldwide is reportedly cancer. This deadly, multigenetic condition is characterized by unchecked cell proliferation and differentiation. A family of protein kinases known as tyrosine kinases is essential for cancer cell survival and metastasis. The fibroblast growth factor receptor (FGFR), vascular endothelial growth factor receptor (VEGFR), and epidermal growth factor receptor (EGFR) are members of this family of kinases. As a result of medication resistance and systemic toxicity brought on by current cancer treatments, the development of novel anticancer agents is urgently necessary. One of the main goals of creating new, strong anticancer drugs is to prevent angiogenesis by reducing VEGFR-2 activity. The effectiveness of novel synthesised pyrrolotriazolopyrimidine derivatives 6a,b against sixty human cancer cell lines from nine different cancer types was evaluated. The results were analyzed, and molecular docking was used to simulate the inhibitory activity of compounds 6a and b on VEGFR-2. Spectroscopic examination supported the chemical structure of 6a,b. Chemistry ; Pharmacology ; Combinatorial chemistry ; Stereochemistry ; Medicine Synthesis and Reactions of Organic Compounds ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Qiguang Tan | S.A. Hosseini | Andreas Seidel‐Morgenstern | D. Thévenin null | H. Lorenz
Source: Communications in Computational Physics (article, 2023-02-19)
Field: Materials Science — Materials Chemistry

Mandelic Acid Single-Crystal Growth: Experiments VS Numerical Simulations Mandelic acid is an enantiomer of interest in many areas, in particular for the pharmaceutical industry. One of the approaches to produce enantiopure mandelic acid is through crystallization from an aqueous solution. We propose in this study a numerical tool based on lattice Boltzmann simulations to model crystallization dynamics of (S)-mandelic acid. The solver is first validated against experimental data. It is then used to perform parametric studies concerning the effects of important parameters such as supersaturation and seed size on the growth rate. It is finally extended to investigate the impact of forced convection on the crystal habits. Based on there parametric studies, a modification of the reactor geometry is proposed that should reduce the observed deviations from symmetrical growth with a five-fold habit. Mandelic acid ; Enantiopure drug ; Supersaturation ; Crystallization ; Lattice Boltzmann methods ; Crystal habit ; Aqueous solution ; Crystal growth ; Materials science ; Parametric statistics ; Lattice (music) ; Thermodynamics ; Chemistry ; Statistical physics ; Mathematics ; Physics ; Physical chemistry ; Organic chemistry ; Catalysis ; Enantioselective synthesis ; Statistics Crystallization and Solubility Studies
Authors: Tingting Wang | Xiaoju Yue | Han Lin | Jinnong Wang | Yuzhen Zhang | Xiaofeng Tang | Shifeng Wang
Source: International Journal of Low-Carbon Technologies (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Synthesis of UiO-66-NH2@SiO2 with a multistage pore structure for effective adsorption of organic pollutants Abstract We reported anchoring mesoporous silica onto the microporous metal–organic frameworks (MOF) (UiO-66-NH2) to obtain a hierarchical porous framework (UiO-66-NH2@SiO2). This strategy maintains the high specific surface area (SA) of the MOF and addresses the mass transfer issue frequently encountered in microporous materials, providing more possibilities for subsequent modified structural frameworks. The structural characteristics of UiO-66-NH2@SiO2 were evaluated by Fourier transform infrared spectroscopy, X-ray diffraction, thermogravimetric analysis, scanning electron microscopy, surface analysis and X-ray photoelectron spectroscopy. In this work, the specific SA of the composite material was 196.667 m2/g, which decreased due to the occupation of some pores by anchored silica. Adsorption experiments showed that the composite material had a better adsorption effect (Congo red, 393.83 mg/g; bromophenol blue, 446.46 mg/g) than UiO-66-NH2, with electrostatic interaction and hydrogen bonding being the main driving forces. Therefore, this is a material that has a positive impact on dye adsorption. The strategy proposed in this work has potential applications not only in the construction of new materials but also in the exploration of dye adsorbents. Microporous material ; Thermogravimetric analysis ; Adsorption ; Materials science ; Chemical engineering ; Fourier transform infrared spectroscopy ; Metal-organic framework ; Mesoporous material ; Hydrogen bond ; X-ray photoelectron spectroscopy ; Mesoporous silica ; Bromophenol blue ; Zeolite ; Nanoporous ; Nanotechnology ; Chemistry ; Molecule ; Organic chemistry ; Composite material ; Catalysis ; Chromatography Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; X-ray Diffraction in Crystallography