jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sudepta Bauri | Swikriti Tripathi | Kriti Ajay Garg | Pralay Maiti
Source: ACS Applied Polymer Materials (article, 2024-08-05)
Field: Chemistry — Organic Chemistry

Modulation of Drug Release: Exploring the Influence of Diisocyanate Variants on Polyurethane Matrix Four different carrier systems based on polyurethane are designed for the controlled release of the model drug paclitaxel (PTX). The polyurethane (PU) carriers are characterized by Fourier transform infrared (FTIR), NMR, and UV–vis analyses, and their release behavior is investigated in phosphate buffer solution (PBS). The adjustment of different diisocyanate segments (2,4-toluene diisocyanate, 4,4′-methylene diphenyl isocyanate, 1,6-hexamethylene diisocyanate, and isophorone diisocyanate) facilitated the achievement of unique release profiles for the hydrophobic drug PTX. Notably, PU containing aromatic diisocyanate exhibits less than 20% drug release in PBS (pH 7.4), whereas those with aliphatic diisocyanates demonstrate a release of ∼80%, following a non-Fickian diffusion model. The observed differences in the release profiles are attributed to the intricate interplay among the polyurethane structure, hydrophobic/hydrophilic balance of PU, and drug–polymer interactions. From contact angle measurements, PU-I (IPDI-based PU) is found to be more hydrophilic. The combination of different diisocyanates with poly(tetramethylene glycol) influences the distribution and location of drugs within the polymer matrix, leading to diverse drug release mechanisms. Additionally, cellular adhesion experiments with SiHa cells validate the well-spread morphologies of the PU samples with greater adherence to the cell surfaces. FTIR analysis confirms the presence of the −NH– bond, which is in good agreement with the NMR spectra. These findings underscore the pivotal role of the segmental structure of polyurethane as a versatile tool for controlling drug release. Isophorone diisocyanate ; Polyurethane ; Isocyanate ; Hexamethylene diisocyanate ; Fourier transform infrared spectroscopy ; Ethylene glycol ; Polymer chemistry ; Toluene diisocyanate ; Materials science ; Polymer ; Chemistry ; Chemical engineering ; Organic chemistry Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties ; Synthesis and properties of polymers
Authors: João Victor Costa Mazzochin | Gustavo Tiecker | Gilson Adamczuk Oliveira | Érick Oliveira Rodrigues
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Chemistry — Organic Chemistry

A Novel Approach for Counting Wood Logs Using Cgans and Image Processing Techniques Image processing ; Computer science ; Artificial intelligence ; Image (mathematics) ; Pattern recognition (psychology) ; Computer vision Wood and Agarwood Research ; Remote Sensing and LiDAR Applications ; Industrial Vision Systems and Defect Detection
Authors: Xuran Jin | Wei Chen
Source: Solid State Nuclear Magnetic Resonance (article, 2024-06-26)
Field: Chemistry — Spectroscopy

A Numerical simulation method for analyzing 1H spin diffusion NMR for Multicomponent and multiphase polymer systems Spin diffusion ; Polymer ; Diffusion ; Spin (aerodynamics) ; Materials science ; Statistical physics ; Chemical physics ; Analytical Chemistry (journal) ; Physics ; Chemistry ; Nuclear magnetic resonance ; Thermodynamics ; Chromatography Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Advanced MRI Techniques and Applications
Authors: Yoichi Takagishi | Yoshiki Hayashi | Takayuki Tsubota | Tatsuya Yamaue
Source: Journal of Energy Storage (article, 2024-11-22)
Field: Materials Science — Surfaces, Coatings and Films

Modelling of SiOx electrode degradation based on latent variables from 2D-SEM images Degradation (telecommunications) ; Latent variable ; Electrode ; Structural equation modeling ; Materials science ; Computer science ; Chemical engineering ; Psychology ; Artificial intelligence ; Chemistry ; Machine learning ; Engineering Electron and X-Ray Spectroscopy Techniques ; Semiconductor materials and devices ; Integrated Circuits and Semiconductor Failure Analysis
Authors: Xu Cheng | Mengfan Li | Pu Tang
Source: Synthesis (article, 2024-12-30)
Field: Chemistry — Organic Chemistry

Aggregation-Induced Electrochemical Boronation–Dihydroxylation of Alkenes Abstract Electrochemical organic synthesis is typically conducted in a homogenous solution to facilitate mass transfer at the electrode. Therefore, aggregation is unfavorable and unexplored in electrochemical organic synthesis. In this report, we demonstrate the aggregation-induced boronation–dihydroxylation reaction of alkenes with boronic acids in full water media. The alkene aggregates at the lipophilic anode with the surface tension of water as the driving force, shielding boronic acid away from the anode. In this well-defined diffusion model, the boronation–dihydroxylation reaction occurs with high conversion, providing unique chemoselectivity. Chemistry ; Electrochemistry ; Organic chemistry ; Combinatorial chemistry ; Electrode ; Physical chemistry Chemical Synthesis and Reactions ; Radical Photochemical Reactions
Authors: Kaitlin Wang | Karen I. Winey
Source: ACS Macro Letters (article, 2024-08-26)
Field: Materials Science — Polymers and Plastics

Nanoparticle Diffusion in Crowded Polymer Nanocomposite Melts This study examines nanoparticle diffusion in crowded polymer nanocomposites by diffusing small Al<sub>2</sub>O<sub>3</sub> nanoparticles (NPs) in SiO<sub>2</sub>-loaded P2VP matrices. Time-of-flight secondary ion mass spectroscopy (ToF-SIMS) measures Al<sub>2</sub>O<sub>3</sub> NP diffusion coefficients within a homogeneous PNC background of larger, immobile SiO<sub>2</sub> NPs. By developing a geometric model for the average interparticle distance in a system with two NP sizes, we quantify nanocomposite confinement relative to the Al<sub>2</sub>O<sub>3</sub> NP size with a bound layer. At low SiO<sub>2</sub> concentrations, Al<sub>2</sub>O<sub>3</sub> NP diffusion aligns with the neat polymer results. In more crowded nanocomposites with higher SiO<sub>2</sub> concentrations where the interparticle distance approaches the size of the mobile Al<sub>2</sub>O<sub>3</sub> NP, the 6.5 nm Al<sub>2</sub>O<sub>3</sub> NPs diffuse faster than predicted by both core-shell and vehicular diffusion models. Relative to our previous studies of NPs diffusing into polymers, these findings demonstrate that the local environment in crowded systems significantly complicates NP diffusion behavior and the bound layer lifetimes. Nanocomposite ; Nanoparticle ; Diffusion ; Materials science ; Polymer ; Polymer nanocomposite ; Chemical engineering ; Composite material ; Nanotechnology ; Thermodynamics Polymer Nanocomposites and Properties ; Polymer crystallization and properties ; Material Dynamics and Properties
Authors: Ying Li
Source: ChemistrySelect (article, 2024-10-28)
Field: Chemistry — Inorganic Chemistry

Preparation of CYCU‐3/MCM‐41 Composites and Adsorption Properties for n‐Hexane Abstract Adsorption method is one of the effective technologies for treating VOCs. Compared with activated carbon, silicon‐based materials have well‐ordered pore structure, good thermal stability and non‐flammability. In this paper, CYCU‐3/MCM‐41 composites were prepared by hydrothermal method through mixing MCM‐41 powder in situ. The nitrogen adsorption isotherms, saturation adsorption and cyclic adsorption/desorption curves of n‐hexane on CYCU‐3/MCM‐41 composites were experimentally measured. The results displayed that the CYCU‐3/MCM‐41 (3) exhibited the largest BET specific surface area (1631 m 2 /g). And its n‐hexane adsorption capacity was 776 mg/g, which was 19.4 % higher than that of MCM‐41, 1.42 times that of activated carbon, and 2.64 times that of molecular sieve. The kinetic fitting results showed that the pseudo‐first order kinetic model can more precisely embody the n‐hexane adsorption process on CYCU‐3/MCM‐41 composites, and the W‐M intraparticle diffusion model confirmed that intraparticle diffusion was not the only control step for the adsorption rate of n‐hexane on CYCU‐3/MCM‐41 composites. In addition, the regenerative rate of CYCU‐3/MCM‐41 (3) was over 98.9 % after ten adsorption and desorption cycles of n‐hexane, showing good desorption performance and excellent structural stability, and proving its broad application prospect in the field of VOCs treatment. Hexane ; Composite material ; Adsorption ; Materials science ; Chemistry ; Chromatography ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Mesoporous Materials and Catalysis ; Covalent Organic Framework Applications
Authors: Sabine Hallamasek | Viatcheslav Freger | Alexei A. Lapkin
Source: ChemRxiv (preprint, 2024-02-29)
Field: Chemistry — Organic Chemistry

Performance of a DOW BW30 RO membrane for the separation of nopinone frommethanol-water solvent Reverse osmosis (RO) membrane technology represents a low-cost, low-energy alternative for the separation of multi-component organic mixtures. However, limited availability of experimental data renders the design of such systems challenging. Moreover, mixtures containing multiple solvent species complicate the applicability of common membrane transport models. This study presents experimental data on the dead-end batch separation of nopinone, a useful intermediate in the chemical industry, from mixed methanol-water solvent across a DOW BW30 RO membrane. Membrane rejection and flux values were determined for feed concentrations of 0.449 – 1.099 M. Data analysis via the solution-diffusion model revealed the presence of convective transport in the investigated system, while the Spiegler- Kedem model obtained a reasonable system description when using a single coefficient for mass transfer description. Accurate calculation of osmotic pressure in the mixed-solvent system was found to impact data analysis due to the effects of non-ideality on the transmembrane driving force. From the Spiegler-Kedem model, permeability coefficient values A and B were yielded of order 10-7 and 10-8, respectively, with a membrane selectivity of ~30 bar-1. Finally, the system’s separation performance in continuous cross-flow was estimated by considering a series of dead-end batch separation units, suggesting feasible system operation at industrial scale. Methanol ; Solvent ; Chemistry ; Membrane ; Chromatography ; Chemical engineering ; Engineering ; Organic chemistry ; Biochemistry Chemical Synthesis and Reactions
Authors: А. И. Подливаев | Konstantin P. Katin
Source: Applied Surface Science (article, 2024-12-17)
Field: Materials Science — Materials Chemistry

Competition of hydrogen desorption and migration on graphene surface in alternating electric field: Multiscale molecular dynamics and diffusion study Electric field ; Graphene ; Desorption ; Molecular dynamics ; Chemical physics ; Diffusion ; Dynamics (music) ; Competition (biology) ; Field (mathematics) ; Hydrogen ; Materials science ; Surface diffusion ; Nanotechnology ; Condensed matter physics ; Chemistry ; Physics ; Physical chemistry ; Computational chemistry ; Adsorption ; Thermodynamics ; Biology ; Mathematics Graphene research and applications ; Chemical and Physical Properties of Materials ; Advancements in Battery Materials
Authors: Jason Yi Juang Yeo | Aqsha Aqsha | Suryadi Ismadji | Jaka Sunarso
Source: AIP conference proceedings (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Adsorption kinetics of amoxicillin, ampicillin, and doripenem on organobentonite The frequent discharge of antibiotic compounds to the environment has accelerated the emergence and spread of superbugs, causing a global public health crisis. Clay material such as bentonite represents a promising solution for removing antibiotics from wastewater given its high porosity, abundance, and environmental compatibility. Here, the adsorption kinetics of amoxicillin, ampicillin, and doripenem on an organobentonite modified with chitosan are studied across temperature range of 30-50 oC. The kinetic data were correlated by various kinetic models such as pseudo-first-order (PFO), pseudo-second-order (PSO), Elovich, and intra-particle diffusion. PSO was shown to provide the most accurate representation for the adsorption kinetics of all three antibiotics at 30-50 oC, whereas the fitted parameters such as mass ratio of adsorbed adsorbate to adsorbent (mg g-1) and adsorption rate (g mg-1 min-1) were given as 35.538-53.569 mg g-1 and 5.263×10-3-6.056×10-3 g mg-1 min-1 for amoxicillin, respectively; 46.688-55.869 mg g-1 and 5.098×10-3-6.886×10-3 g mg-1 min-1 for ampicillin, respectively; and 54.032-59.606 mg g-1 and 6.262×10-3-6.709×10-3 g mg-1 min-1 for doripenem, respectively. In addition, multiple rate-controlling steps were also indicated in the correlation using intra-particle diffusion model. Doripenem ; Ampicillin ; Kinetics ; Amoxicillin ; Adsorption ; Chemistry ; Antibiotics ; Meropenem ; Physical chemistry ; Physics ; Biochemistry Analytical chemistry methods development ; Pharmacological Effects and Toxicity Studies ; Pharmaceutical and Antibiotic Environmental Impacts
Authors: H.-Q. Jin | Kenneth M. Merz
Source: ChemRxiv (preprint, 2024-05-31)
Field: Chemistry — Organic Chemistry

Partial to Total Generation of 3D Transition Metal Complexes The design of transition metal complexes has drawn much attention over the years because of their important applications as metallodrugs and functional materials. In this work, we present an extension of our recently reported approach, LigandDiff. The new model, which we call multi-LigandDiff, is more flexible and greatly outperforms its predecessor. This scaffold-based diffusion model allows de novo ligand design either with existing ligands or without any ligand. Moreover, it allows users to predefine the denticity of the generated ligand. Our results indicate that multi-LigandDiff can generate well-defined ligands and has great transferability with regard to transition metals and coordination geometries. In terms of its application, multi-LigandDiff successfully designs 338 Fe(II) SCO complexes from only 47 experimentally validated SCO complexes. And these generated complexes are configurationally diverse and experimentally reasonable. Overall, the results show that multi-LigandDiff is an ideal tool to design novel transition metal complexes from scratch. Transition metal ; Transition (genetics) ; Chemistry ; Organic chemistry Organometallic Complex Synthesis and Catalysis ; Electron and X-Ray Spectroscopy Techniques ; Catalysis and Oxidation Reactions
Authors: Erich Müller | Katharina Adrion | Milena Hugenschmidt | Dagmar Gerthsen
Source: Ultramicroscopy (article, 2024-05-27)
Field: Materials Science — Surfaces, Coatings and Films

Reaction-diffusion study of electron-beam-induced contamination growth A time-dependent reaction-diffusion model was elaborated to better understand the dynamical growth of contamination on surfaces illuminated by an electron beam. The goal of this work was to fully describe the flow of hydrocarbon molecules, denoted as contaminants, and their polymerization in the irradiated area with the number of parameters reduced to a minimum necessary. It was considered that the diffusion process of contaminants is driven by the gradient of their surface density generated by the impact of a circular homogeneous electron beam. The contribution of the residual gas atmosphere in the instrument was described by the tendency to reestablish the initial equilibrium surface density of contaminants before irradiation. The four unknown parameters of the model, the electron interaction cross-section, the diffusion coefficient, the initial surface density of contaminants, and the frequency of the supply of contaminants from the residual gas atmosphere were determined by comparing the modeled contamination growth with experimental results. The experiments were designed such that the influence of the single parameters could be unequivocally separated. To follow the dynamical evolution of the system and to generate time-resolved distinct experimental data, successive contamination measurements were performed at short time intervals up to 20 min. The local height and shape of the grown contamination were quantified by evaluating high-angle annular dark-field (HAADF) scanning-transmission- electron-microcopy (STEM) image intensities and corresponding Monte-Carlo simulations. Our model also applies to nonhomogeneous initial conditions like the reduced local surface density of contaminants after previous beam-showering. The dynamic analyses of this process might provide hints regarding the relative size of the contaminant molecules and also indicate some measures for the reduction of contamination growth. Contamination ; Diffusion ; Chemistry ; Electron ; Cathode ray ; Residual ; Monte Carlo method ; Electron beam processing ; Analytical Chemistry (journal) ; Chemical physics ; Materials science ; Physics ; Thermodynamics ; Environmental chemistry Electron and X-Ray Spectroscopy Techniques ; Advancements in Photolithography Techniques ; Advanced Electron Microscopy Techniques and Applications
Authors: Zhijian Hu | Yuzhen Wu | Tomas Freire | Erida Gjini | Kevin B. Wood
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-11-22)
Field: Chemistry — Physical and Theoretical Chemistry

Linking spatial drug heterogeneity to microbial growth dynamics in theory and experiment Diffusion and migration play pivotal roles in microbial communities - shaping, for example, colonization in new environments and the maintenance of spatial structures of biodiversity. While previous research has extensively studied free diffusion, such as range expansion, there remains a gap in understanding the effects of biologically or physically deleterious confined environments. In this study, we examine the interplay between migration and spatial drug heterogeneity within an experimental meta-community of <i>E</i>. <i>faecalis</i>, a Gram-positive opportunistic pathogen. When the community is confined to spatially-extended habitats ('islands') bordered by deleterious conditions, we find that the population level response depends on the trade-off between the growth rate within the island and the rate of transfer into regions with harsher conditions, a phenomenon we explore by modulating antibiotic concentration within the island. In heterogeneous islands, composed of spatially patterned patches that support varying levels of growth, the population's fate depends critically on the specific spatial arrangement of these patches - the same spatially averaged growth rate leads to diverging responses. These results are qualitatively captured by simple simulations, and analytical expressions which we derive using first-order perturbation approximations to reaction-diffusion models with explicit spatial dependence. Among all possible spatial arrangements, our theoretical and experimental findings reveal that the arrangement with the highest growth rates at the center most effectively mitigates population decline, while the arrangement with the lowest growth rates at the center is the least effective. Extending this approach to more complex experimental communities with varied spatial structures, such as a ring-structured community, further validates the impact of spatial drug arrangement. Our findings suggest new approaches to interpreting diverging clinical outcomes when applying identical drug doses and inform the possible optimization of spatially-explicit dosing strategies. Dynamics (music) ; Spatial heterogeneity ; Ecology ; Biology ; Psychology thermodynamics and calorimetric analyses ; Biosimilars and Bioanalytical Methods ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: K. V. Martynov | Elena V. Zakharova
Source: Radiochemistry (article, 2024-08-01)
Field: Chemistry — Inorganic Chemistry

Method of Coupled Processes in Studying Diffusion of Radioactive Waste Elements in the Pore Solution of Clay Materials A method of coupled processes was proposed to maintain concentrations in the model leachate of the radioactive waste phosphate matrix, which served as a source of elements in the study of through-diffusion of P, Se, Br, Mo, Cs, and U in the pore solution of compacted clay materials. The method consisted in adding an leachatable solid phase to the solution in the source chamber of the diffusion cell. The use of this method made it possible to stabilize the boundary conditions and expand the range of element concentrations in the source chamber of diffusion cells. The new as-obtained data on the effective diffusion coefficients of radioactive waste elements in clay rocks were used to refine the empirical models of diffusion transfer. It is shown that in different geochemical systems (model groundwater and phosphate glass leachate) for some elements (Br, Mo, Cs) it is possible to use unified models in the form of effective diffusion coefficients as a function of factors influencing this process: sample porosity, smectite content in the sample, and concentration of radionuclide (element) in pore solution, while for Se and U, diffusion models for various geochemical systems differ. The specificity of diffusion behavior of elements is associated with structural features and physicochemical properties of particles of these elements in aqueous solutions. Chemistry ; Radioactive waste ; Diffusion ; Clay minerals ; Radiochemistry ; Mineralogy ; Nuclear chemistry ; Thermodynamics Radioactive element chemistry and processing ; Nuclear materials and radiation effects ; Radioactivity and Radon Measurements
Authors: Monyneath Bunthan | Laysreng Pov | Sela Kong | Manit Say | Yukleav Nat | Chin Ping Tan | Reasmey Tan
Source: Journal of Food Science and Nutrition Research (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Study of Kinetic Model for the Adsorption of β-carotene on Activated Bleaching Earth in the Bleaching of Cambodian Soybean Oil Soybean oil is a popular vegetable oil that can be obtained using mechanical or chemical extraction methods. Among these approaches, the hydraulic press is a popular mechanical extraction method that has benefits such as minimal starting cost, no solvent usage, and a high level of operating safety. When the soybean oil has been extracted, it is typically sent to a refinery for further processing which includes degumming, neutralization, bleaching, and deodorization. However, during the bleaching process, there is a lack of comprehensive understanding and a specific kinetic model for the adsorption of β-carotene, a prominent colorant, on activated bleaching earth in soybean oil obtained from a hydraulic press. This research aims to investigate the effect of three parameters, including adsorbent dosage, temperature, and contact time on the bleaching efficiency of soybean oil bleaching. Moreover, three different kinetics models such as pseudofirst order, pseudo-second order, and intraparticle diffusion model for adsorption of β-carotene on activated bleaching earth were studied. According to the result, the physicochemical properties such as acid value, peroxide value, iodine value, and p-anisidine value of soybean oil met the standards set by the Codex Alimentarius standard, indicating its goodness for further processing. Additionally, the color of the soybean oil appeared dark-yellowish. The optimum bleaching process parameters applied were 10 wt.% absorbent dosage to oil, 110°C for temperature, and 60 mins for contact time. The adsorption kinetics of β-carotene of the bleaching process was best fit with the pseudo-second order with R2 values of 0.9903. To sum up, the study contributes to the understanding of β-carotene adsorption behavior in crude soybean oil bleaching using a hydraulic press. Moreover, the kinetic model helps optimize the process, predict adsorption capacity and rate constants, and design cost-effective, safe bleaching strategies for refined soybean oil with reduced colorants. Carotene ; Adsorption ; Kinetic energy ; Earth (classical element) ; Chemistry ; Environmental science ; Mathematics ; Organic chemistry ; Physics Edible Oils Quality and Analysis