jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Álmos Orosz | Botond Szilágyi
Source: Heliyon (article, 2024-10-25)
Field: Materials Science — Materials Chemistry

Maximizing similarity: Using correlation coefficients to calibrate kinetic parameters in population balance models Crystallization plays a crucial role as a separation and purification technique, particularly in the chemical and pharmaceutical industries. By adjusting process parameters, the productivity, product quality, and efficiency of downstream processes can be improved. In complex processes, model-based design becomes invaluable. Population Balance Models (PBMs) have successfully aided the chemical industry in achieving more effective production processes for decades. These models can utilize various input data sources to identify the dominant mechanisms and calibrate model parameters. While inline particle monitoring tools serve as excellent qualitative descriptors, challenges arise from experimentation and data interpretation, hindering their direct application in the kinetic parameter estimation of PBMs. In this study, we present a novel approach that utilizes information from inline particle monitoring tools for the kinetic parameter estimation of PBMs, bypassing the associated obstacles. Our pioneering approach relies on offline product size data and the correlation-based utilization of inline particle monitoring information. The paper compares this novel strategy with two parameter estimation techniques: the classical method using solute concentration and product size data and a somewhat naïve approach, which assumes that the inline particle monitoring data can directly be compared with the simulations. The prediction capabilities are evaluated through two in-silico case studies. The results indicate that the precision and predictive capability of the correlation-based technique are comparable to the classical approach, both for noisy data and for a system undergoing significant agglomeration and deagglomeration. The use of Pearson's correlation coefficient yields the best results in the novel cases. These findings in in-silico datasets provide a foundation and motivation for the practical application of this idea, unleashing the so-far hidden model development potential of such measurements. Similarity (geometry) ; Correlation ; Kinetic energy ; Population ; Balance (ability) ; Correlation coefficient ; Mathematics ; Statistics ; Computer science ; Physics ; Artificial intelligence ; Classical mechanics ; Geometry ; Psychology Crystallization and Solubility Studies
Authors: Ze’ev Porat
Source: Preprints.org (preprint, 2024-02-20)
Field: Chemistry — Electrochemistry

Electrochemical Characterization of Diffusion in Polymeric vs. Monomeric Solvents Polymer electrolyte was used as a medium for testing the performance of microband electrodes under conditions of linear diffusion. Cyclic voltammetry and chronoamperometry experiments were performed in such viscous medium, where diffusion rates are much slower than in fluid solutions. Confirmation of the existence of such conditions from the log i vs. log v or log i vs. log t relationships in the current equation always yielded values lower than the expected value of 0.5. This could indicate impure linear diffusion profile, i. e. some contribution from radial diffusion (edge effect). However, performing these tests in monomeric solvents of similar viscosities, such as glycerol or propylene glycol, gave the desired value of 0.5. These results lead to the conclusion that current equations which are based on Fick’s laws may not be applicable for polymer electrolytes, where various obstruction to diffusion make it a more complicated process than in monomeric solvents. Electrochemistry ; Monomer ; Characterization (materials science) ; Diffusion ; Chemical engineering ; Materials science ; Polymer chemistry ; Nanotechnology ; Chemistry ; Polymer ; Composite material ; Physical chemistry ; Electrode ; Engineering ; Physics ; Thermodynamics Electrochemical Analysis and Applications
Authors: Christophe Gueibe | Jos Rutten | Dominique Moyaux | Johan Camps | Wouter Schroeyers | Grażyna Gryglewicz | Elien Derveaux | Md Moudud Hasan | Sonja Schreurs
Source: Process Safety and Environmental Protection (article, 2024-06-15)
Field: Chemistry — Inorganic Chemistry

Radiation resistance and durability against thermal regeneration cycles of Ag-ETS-10 and Ag-ZSM-5 for collecting radioxenon Regeneration (biology) ; Durability ; Resistance (ecology) ; Radiation ; Thermal ; Radiation resistance ; ZSM-5 ; Materials science ; Environmental science ; Chemistry ; Composite material ; Biology ; Meteorology ; Nuclear physics ; Physics ; Cell biology ; Zeolite ; Ecology ; Catalysis Radioactive element chemistry and processing ; Nuclear Materials and Properties ; Thermal and Kinetic Analysis
Authors: Yafei Wang | Elmar Bucher | Heber L. Rocha | Vikram Jadhao | John Metzcar | Randy Heiland | Hermann B. Frieboes | Paul Macklin
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-04-12)
Field: Materials Science — Biomaterials

Drug-loaded nanoparticles for cancer therapy: a high-throughput multicellular agent-based modeling study Interactions between biological systems and engineered nanomaterials have become an important area of study due to the application of nanomaterials in medicine. In particular, the application of nanomaterials for cancer diagnosis or treatment presents a challenging opportunity due to the complex biology of this disease spanning multiple time and spatial scales. A system-level analysis would benefit from mathematical modeling and computational simulation to explore the interactions between anticancer drug-loaded nanoparticles (NPs), cells, and tissues, and the associated parameters driving this system and a patient's overall response. Although a number of models have explored these interactions in the past, few have focused on simulating individual cell-NP interactions. This study develops a multicellular agent-based model of cancer nanotherapy that simulates NP internalization, drug release within the cell cytoplasm, "inheritance" of NPs by daughter cells at cell division, cell pharmacodynamic response to the intracellular drug, and overall drug effect on tumor dynamics. A large-scale parallel computational framework is used to investigate the impact of pharmacokinetic design parameters (NP internalization rate, NP decay rate, anticancer drug release rate) and therapeutic strategies (NP doses and injection frequency) on the tumor dynamics. In particular, through the exploration of NP "inheritance" at cell division, the results indicate that cancer treatment may be improved when NPs are inherited at cell division for <i>cytotoxic</i> chemotherapy. Moreover, smaller dosage of <i>cytostatic</i> chemotherapy may also improve inhibition of tumor growth when cell division is not completely inhibited. This work suggests that slow delivery by "heritable" NPs can drive new dimensions of nanotherapy design for more sustained therapeutic response. Throughput ; Drug ; Cancer therapy ; Multicellular organism ; Cancer ; Nanoparticle ; Nanotechnology ; Pharmacology ; Computer science ; Medicine ; Chemistry ; Materials science ; Internal medicine ; Cell Nanoparticle-Based Drug Delivery ; Molecular Communication and Nanonetworks ; Graphene and Nanomaterials Applications
Authors: Yoshinari Takano | Saki Takekoshi | Kotaro Takano | Yoshihide Matoba | Makiko Mukumoto | Keisei Sowa | Yuki Kitazumi | Osamu Shirai
Source: Journal of Pesticide Science (article, 2024-10-03)
Field: Chemistry — Spectroscopy

Comparative evaluation of trimethylated α-, β-, and γ-cyclodextrins as optimal dispersants for ready biodegradability testing of poorly water-soluble substances We investigated whether various modified cyclodextrins (CDs) and emulsifiers could be applied as dispersing agents in ready biodegradability tests of poorly water-soluble substances. Trimethylated α-, β-, and γ-CDs and partially methylated β-CD were not biodegraded in the test period but accelerated the biodegradation of octabenzone and anthraquinone. The process by which trimethylated α-, β-, and γ-CDs enhance the biodegradation of test substances has been partially uncovered. These CDs create inclusion complexes with the substances, which then coalesce into larger aggregates. These aggregates disperse throughout the testing medium and attach to clusters of activated sludge, known as flocs. This close contact with the sludge speeds up the breakdown of the hydrophobic substances being tested. Biodegradation ; Dispersant ; Chemistry ; Business ; Organic chemistry ; Food science ; Dispersion (optics) Analytical Chemistry and Chromatography ; Effects and risks of endocrine disrupting chemicals ; Toxic Organic Pollutants Impact
Authors: Roghayeh Rais Mohammadi DAHAJI | Ali Moghimi | Hamidreza Shahbazi | Hakim Faraji | Fariborz Azizinejad
Source: Revue Roumaine de Chimie (article, 2024-02-08)
Field: Chemistry — Analytical Chemistry

Preparation of modified multiwalled carbon nanotubes (l-Arg-CS/MWCNTs-COOH/Fe3O4) as sorbent for dispersive solid phase extraction of Cu(II), Pb(II) and Cd(II) in wastewater samples A new modified multiwalled carbon nanotube (l-Arg-CS/MWCNTs-COOH/Fe3O4) as sorbent of dispersive solid phase extraction (DSPE) was synthesized for preconcentration and determination of Cu (II), Pb (II), and Cd (II) in wastewater samples. The successful formation of sorbent was characterized by FTIR (Fourier transform infrared) spectroscopy, SEM (Scanning electron microscope), and XRD (X-ray diffraction). Batch experiments such as solution pH, amount of adsorbent, extraction time, type and volume rate of eluent and etc were achieved to study the sorption process. At optimized conditions the adsorbent shows good recovery with 4mL ethylene diamine tetra acetic acid) EDTA( as eluent. Good fitting of sorption kinetics by pseudo-second-order model was obtained. Limits of detection were found in the range of 0.10-0.12 μg L−1 for metal ions, the liner range was 5-1000 μg L−1 for Cd(II) and 10-1000 μg L−1 for Cu(II) and Pb(II) and the preconcentration factor 60, 65 and 55 for Cu(II), Pb(II) and Cd(II), respectively. The relative standard deviation was in the range of 1.5-2.3 %. Results showed that the new magnetic nanosorbent was an efficient DSPE adsorbent for preconcentration and determination of Cu (II), Pb (II), and Cd (II) in wastewater samples. Sorbent ; Sorption ; Solid phase extraction ; Adsorption ; Extraction (chemistry) ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Detection limit ; Enrichment factor ; Materials science ; Column chromatography ; Chemistry ; Analytical Chemistry (journal) ; Chromatography ; Chemical engineering ; Organic chemistry Analytical chemistry methods development ; Electrochemical Analysis and Applications ; Radioactive element chemistry and processing
Authors: Xuexiang He | Jing Tang | Zhuo Wang | Wannian Feng | Qingqing Yan | Yuezhou Wei | Hiroshi Watabe | Wenlong Li | Shunyan Ning | Lifeng Chen
Source: ChemRxiv (preprint, 2024-04-22)
Field: Chemistry — Inorganic Chemistry

Method and mechanism for efficient radium isolation from bulk thorium based on anion exchange In recent years, targeted-α-nuclide therapy (TAT) has been widely concerned in the world. As one of the few representative TAT nuclides, 212Pb has shown good efficacy in cancer treatment; however, the amount remains scarce. Separating 228Ra and 224Ra from 232Th is expected to fundamentally solve this issue. In this work, a novel and effective method for trace radium isolation from bulk thorium was proposed and verified through a systematic investigation of the adsorption behaviors of an anion exchanger denoted IRA900 toward thorium and barium/radium. Batch experiments suggested that IRA900 had unique selectivity for thorium in nitric acid solution, with almost no barium adsorbed. The thorium adsorption performance kept improving with increasing concentration of nitric acid and decreasing temperature. The IRA900 resin required about 8 h to reach adsorption equilibrium, and the estimated maximum adsorption capacity toward thorium was about 254 mg/g. The adsorption kinetics and adsorption isotherm could be well fitted by the pseudo-second-order kinetic model and the Langmuir model, respectively. Column experiments suggested that thorium could be effectively immobilized by a column packed with IRA900, while barium was directly penetrated. For desorbing the fixed thorium, 0.1 M HNO3 was optimal. A final hot test demonstrated the successful radium isolation from bulk thorium, with high chemical yield and purity. The selective separation mechanism was attributed to the formation of an anionic [Th(NO3)5]− complex, while barium or radium existed in the cationic form in any nitric acid concentration. This work provides a promising method for separating trace radium from natural thorium, which will be significant for promoting the large-scale utilization of 212Pb. Thorium ; Radium ; Ion exchange ; Isolation (microbiology) ; Radiochemistry ; Chemistry ; Mechanism (biology) ; Ion ; Physics ; Uranium ; Nuclear physics ; Biology ; Organic chemistry ; Bioinformatics Radioactive element chemistry and processing ; Nuclear materials and radiation effects ; Radioactive contamination and transfer
Authors: Piotr Polanowski | Andrzej Sikorski
Source: Entropy (article, 2024-12-12)
Field: Materials Science — Materials Chemistry

Simulation Studies of Dynamical Heterogeneity in a Dense Two-Dimensional Dimer–Solvent System with Obstacles A coarse-grained model of a two-dimensional colloidal suspension was designed. The model was athermal and, in addition, a lattice approximation was introduced. It consisted of solvent (monomer) molecules, dimer molecules, and immobile impenetrable obstacles that introduced additional heterogeneity into the system. Dynamic properties were determined by a Monte Carlo simulation using the dynamic lattice liquid simulation algorithm. It is shown that there is a range of obstacle concentrations in which different diffusion characteristics were observed for dimers and solvents. In the system studied, it is possible to define the ranges of concentrations of individual components (solvent, dimers, and obstacles), in which the nature of the movement of dimers and solvents is different (normal diffusion vs. subdiffusion). The ratio of diffusion coefficients of solvent molecules and dimers for short times does not depend on the concentration of obstacles, while for long times, the ratio increases but remains independent of the concentration of the dimer. Dimer ; Solvent ; Monte Carlo method ; Chemical physics ; Molecule ; Monomer ; Lattice (music) ; Obstacle ; Colloid ; Diffusion ; Statistical physics ; Suspension (topology) ; Materials science ; Molecular dynamics ; Molecular physics ; Chemistry ; Computational chemistry ; Physics ; Thermodynamics ; Physical chemistry ; Polymer ; Mathematics ; Organic chemistry Material Dynamics and Properties ; Surfactants and Colloidal Systems ; Block Copolymer Self-Assembly
Authors: Alejandro Salanova | Elizabeth J. Opila | Jon F. Ihlefeld
Source: Journal of the American Ceramic Society (article, 2024-01-09)
Field: Materials Science — Materials Chemistry

Phase purity and evolution in sol–gel derived single component and multicomponent rare‐earth disilicates Abstract Rare‐earth disilicates are a focus of study for use as environmental barrier coatings in gas‐turbine engines. These coatings require thermomechanical and thermochemical stability at elevated temperatures and properties can be tailored through the use of multicomponent rare‐earth disilicates. Producing rare‐earth disilicates via sol–gel is documented in literature, but there are differing procedures with varying phase purities. This work establishes trends that dictate the effects of water content, pH, and heat treatment conditions that determine the final phase purity of Yb, Er, Lu, Sc, and Y disilicate powders made via sol–gel. The phase(s) of the powders were identified and quantified using X‐ray diffraction (XRD) to extract weight fractions. In situ XRD during heating from room temperature to 1200°C was used to observe the crystallization and phase evolution of the sol–gel‐based powders, allowing for the identification of a rarely reported low temperature triclinic phase in ytterbium‐, erbium‐, and lutetium‐based disilicate sol–gels that forms prior to transformation into a monoclinic phase. Ex situ XRD allowed for the phase identification of sol–gels processed at 1400°C. These experiments demonstrated that phase‐pure disilicates could be formed under conditions with no intentional water additions, a target pH of 2, and long heat treatment times at high temperatures (e.g., 1400°C). These conditions remain valid for not only single‐cation rare‐earth disilicates of Yb, Er, Lu, Sc, and Y but also a multicomponent disilicate containing equimolar concentrations of all of these cations. Materials science ; Phase (matter) ; Crystallization ; Monoclinic crystal system ; Lutetium ; Sol-gel ; Chemical engineering ; Analytical Chemistry (journal) ; Mineralogy ; Crystallography ; Chemistry ; Crystal structure ; Nanotechnology ; Metallurgy ; Chromatography ; Oxide ; Yttrium ; Organic chemistry Luminescence Properties of Advanced Materials ; Nuclear materials and radiation effects ; Catalytic Processes in Materials Science
Authors: Roshni Kumari | A. Sircar | Soumen Dey | Md. Atif Qaiyum | Namrata Bist | Kriti Yadav
Source: Research Square (preprint, 2024-02-01)
Field: Chemistry — Analytical Chemistry

Efficient removal of a food dye from wastewater onto coconut coir dust and its comparative illustration with other low-cost adsorbents Abstract Coloured waste water possessing toxicity in the form of various dyes were used in several industries including paper pulp, textile, food, paint etc. Bio sorption is one of the best alternative for dye removal from wastewater. Coconut coir dust (CCD) is a light weight material with great porosity and high air content, hence is chosen for the present study specimen. The current work addresses the removal of hazardous sunset yellow (SY) FCF, a coloring ingredient frequently used in the food industry, from wastewater.The uptake capacity in batch and column mode is 82 mg/g and 160 mg/g respectively. The SEM images before and after biosorption of SY onto CCD also supported the binding between the adsorbent-adorbate interface. The comparative uptake capacity of SY with other follows the order as sal flower, Eucalyptus leaf, mahua seed and coco dust with values of 26, 31, 43 and 82 mg/g respectively which is maximum in case of CCD. Adsorption parameters like effluent pH, effluent dye concentration, dose, and contact time were optimized for estimation of adsorption capacity and rate constants. The output was better at high pH and lower concentration of dye. The kinetic study suggested pseudo second order rate revealing both adsorbate-adsorbent interdependency. The isotherm supported Langmuir model with monolayer and uniform adsorption at the interfaces. The spiked effluent testing showed that tap water had the lowest adsorption percentage (91.82%) and tube well water had the greatest percentage (98.37%). The real sample analysis with lab to land approach justified sustainability and commercial viability of the present work. Coir ; Wastewater ; Pulp and paper industry ; Adsorption ; Waste management ; Environmental science ; Chemistry ; Materials science ; Environmental engineering ; Composite material ; Organic chemistry ; Engineering Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Water Quality Monitoring and Analysis
Authors: M. Belattar | M. El housse | S. Ben-aazza | B. El Ibrahimi | A. Hadfi | I. Karmal | S. Darbal | M. Nassiri | N. Hafid | H. Cheap-Charpentier | A. Driouiche
Source: International Journal of Corrosion and Scale Inhibition (article, 2024-12-01)
Field: Materials Science — Biomaterials

Application of computational and experimental studies to inhibit calcium carbonate scale formation in sanitary hot water at different temperatures Tourism is a key driver of socio-economic development in Agadir city (southern Morocco). It contributes 17% of the city’s gross domestic product (GDP). However, scale formation on the interior surfaces of appliances used in tourist units causes major technological, financial, and ecological complications which makes it a crucial problem in the tourism sector. The main aim of this article is to evaluate the anti-scaling effectiveness of a sodium hexametaphosphate (SHMP) at different temperatures and concentrations via Laboratory of Chemistry and Genie of the Environment (LCGE) method which used to explore the inhibition performance of SHMP against Calcium Carbonate (CaCO3) scale at 30–60°C. Then, the scale inhibition mechanism is enquired by scanning electron microscopy (SEM). To support the experimental findings, the Monte Carlo (MC) simulations are performed. Experimental results indicate that very small inhibitor amounts of 8, 10, 20 and 22 mg/L respectively at 30, 40, 50 and 60°C of the SHMP completely inhibit CaCO3 scale formation. In the presence of SHMP, SEM’ images clearly show that morphological and crystal scale has changed in compared to the crystals formed without the inhibitor. This indicates that SHMP blocks uniform CaCO3 crystal growth through adsorption in active CaCO3 crystal growth sites. Moreover, the computational calculations adopted in conformity with the experiment findings. Accordingly, SHMP could be regarded as a potentially valuable source of scale inhibitors at a high temperature. Calcium carbonate ; Carbonate ; Calcium ; Scale (ratio) ; Corrosion ; Environmental chemistry ; Chemistry ; Environmental science ; Materials science ; Chemical engineering ; Inorganic chemistry ; Mineralogy ; Metallurgy ; Engineering ; Physics Calcium Carbonate Crystallization and Inhibition ; Magnetic and Electromagnetic Effects
Authors: Benjamin A. Legg | Yue Zhu | Elias Nakouzi | Timothy J. Johnson | Kevin M. Rosso
Source: The Journal of Physical Chemistry C (article, 2024-04-18)
Field: Chemistry — Physical and Theoretical Chemistry

Dynamics of Electric Polarization and Relaxation of Ions at Humid Calcite Surfaces Mobile ions at mineral surfaces can respond to an applied electric field, adopting a new distribution that effectively represents polarization of the electrical double layer. When the field is released, the ions relax to their equilibrium distribution. In both cases, the dynamics are characteristic of the interface. However, current models of electrokinetic phenomena are not sufficiently robust to accurately predict collective ion dynamics at structurally and chemically specific mineral–water interfaces. In this study, we use electrostatic force microscopy (EFM) to investigate the dynamics of ion relaxation at hydrated calcite (104) surfaces at controlled relative humidity (RH). Electrically biased probes are used to polarize the distributions of calcium and carbonate ions that are intrinsic to this interface across a range of RH values. Polarization kinetics are tracked by monitoring the tip–sample force gradient during charging, and EFM imaging is used to characterize the spatial relaxation dynamics after the applied field is released. Electrostatic finite element modeling of the sample/probe system across length-scales from nanometers to millimeters reproduces the observed stretched exponential charging response. Together, these results allow us to estimate the ion diffusivities at the interface across a wide range of RH values. These diffusivities increase by roughly 5 orders of magnitude as the RH is increased from 5 to 90%, highlighting the critical role of adsorbed water for surface ion solvation that enables ion mobility. Electric field ; Ion ; Chemical physics ; Polarization (electrochemistry) ; Chemistry ; Electrostatics ; Electrokinetic phenomena ; Analytical Chemistry (journal) ; Relaxation (psychology) ; Calcite ; Molecular physics ; Materials science ; Mineralogy ; Nanotechnology ; Physics Electrostatics and Colloid Interactions ; Geophysical and Geoelectrical Methods ; Electrical and Bioimpedance Tomography