jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Richard J. Mandle
Source: Crystals (article, 2023-05-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

In Silico Interactome of a Room-Temperature Ferroelectric Nematic Material The ferroelectric nematic (NF) phase, characterised by the combination of orientational and polar order, offers unique properties that are challenging to replicate in other systems. Understanding the molecular structure requirements for generating the NF phase is crucial for the design of new materials with enhanced properties. This study investigates UUQU-4-N, a room-temperature NF material, using fully atomistic molecular dynamics simulations. UUQU-4-N does not spontaneously form an apolar nematic phase in silico, but exhibits a stable polar nematic configuration akin to the NF phase. The polar order remains significant and near saturation throughout the simulations. The study also examines the cylindrical pair correlation functions, providing insights into the preferred pairing modes and intermolecular interactions which we can then attribute to specific molecular features. We then simulate structural variants of UUQU-4-N, highlighting the potential for developing further examples of near-room-temperature ferroelectric nematic materials via the manipulation of the fluorination pattern, variations in terminal chain length, and replacement of the difluoromethyleneoxy linker. Ferroelectricity ; Liquid crystal ; Polar ; Molecular dynamics ; Intermolecular force ; Materials science ; Chemical physics ; Phase (matter) ; In silico ; Nanotechnology ; Chemistry ; Molecule ; Computational chemistry ; Physics ; Optoelectronics ; Organic chemistry Liquid Crystal Research Advancements ; Nonlinear Dynamics and Pattern Formation ; Material Dynamics and Properties
Authors: Shahin Ahmadi | Soumya Ghosh | Alhadji Malloum | Mika Sillanpää | Chinenye Adaobi Igwegbe | Prosper Eguono Ovuoraye | Joshua O. Ighalo
Source: Indian Chemical Engineer (article, 2023-08-02)
Field: Chemistry — Organic Chemistry

Amoxicillin adsorption from aqueous solution by magnetite iron nanoparticles: molecular modelling and simulation ABSTRACTMolecular modelling and simulation were used to examine the efficacy of iron nanoparticles (Fe3O4–NPs) in removing amoxicillin (AMX) from aqueous media and determine the optimal conditions. Fe3O4–NPs were initially ascertained using scanning electron microscopy, and Fourier transform infrared spectroscopy. The molecular optimisation modelling via DFT confirmed AMX molecule has chemical potential (–3.59), and electrophilicity index (2.14). The results established that a small chemical hardness = 3.0 eV and molecular energy gap of 6.01 eV, which makes it reactive. The molecule of the antibiotics could interact and be absorbed by the lactase enzyme. The parameters: pH (3–7), time (15–80 min), Fe3O4–NPs dosage (0.1–1.0 g/L), and antibiotic concentration (10–100 mg/L) were studied. The impact of optimum variables pH3, and dosage (0.5 g/L) for adsorption of AMX molecules onto coated Fe3O4–NPs translated to 98% efficiency at 60 mg/l of AMX and 60 min. The adsorption data fitted the Langmuir (R2: 0.9245) with minimal error metrics RMSE ≤ 1.2 when compared to the Freundlich isotherm R2 (0.88) and intraparticle diffusion model R2 (0.58). The maximum adsorption capacity of AMX to Fe3O4–NPs corresponds to 6.47 mg/g with a corresponding adsorption constant of 2.8. Furthermore, AMX adsorption onto Fe3O4–NPs followed pseudo-second-order at R2 (0.9999), with an adsorption constant (k = 3.6 × 10−2g/mg.min).KEYWORDS: Molecular modellingamoxicillinadsorptionnanoparticleskinetics Data availability statementNo data were used to support this study. All data generated or analyzed during this study are included in this article.Disclosure statementNo potential conflict of interest was reported by the author(s). Adsorption ; Aqueous solution ; Freundlich equation ; Chemistry ; Langmuir ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Langmuir adsorption model ; Magnetite ; Analytical Chemistry (journal) ; Nanoparticle ; Materials science ; Chemical engineering ; Physical chemistry ; Chromatography ; Nanotechnology ; Metallurgy Nanomaterials for catalytic reactions ; Innovative Microfluidic and Catalytic Techniques Innovation ; Nanoparticle-Based Drug Delivery
Authors: Daning Zhang | Xinyuan Feng | Zhi Yang | Haisong Xu | Jiongting Jiang | Haibao Mu | Guanjun Zhang
Source: IET Generation Transmission & Distribution (article, 2023-07-30)
Field: Materials Science — Materials Chemistry

Study on water absorption and dielectric response of epoxy resin impregnated paper bushing Abstract Epoxy‐impregnated paper transformer bushings are prone to water absorption due to the presence of water‐attracting moieties in the cellulose chemical structure and epoxy resin, leading to moisture‐induced insulation defects. To understand the mechanism of moisture's impact on epoxy‐impregnated paper, this study developed a testing platform that integrated moisture diffusion, adsorption, and dielectric properties of insulating materials. Insulation specimens made of epoxy resin and epoxy‐impregnated paper were prepared and their water diffusion characteristics were investigated using the Fick diffusion model and the Langmuir model, respectively. The Guggenheim–Anderson–de Boer equation was used to examine the vacuum vapour adsorption characteristics of the materials, providing a theoretical foundation for examining the form of water present within them. The dielectric response of materials with varying moisture levels was then tested to study the effect of water on the dielectric spectrum curve. Using the Extended Derivative Method, the characteristic frequency reflecting the water content of the epoxy‐impregnated paper was extracted. The results demonstrate that 0.01‐Hz characteristic frequency provides superior accuracy for moisture assessment in epoxy resins compared to 50 Hz, and extracting and fitting the relaxation peak characteristic frequency in epoxy‐impregnated paper moisture evaluation yields higher accuracy than using tan δ at the power frequency. Epoxy ; Materials science ; Composite material ; Dielectric ; Moisture ; Absorption of water ; Adsorption ; Bushing ; Transformer ; Chemistry ; Electrical engineering ; Organic chemistry High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Material Properties and Processing
Authors: Selçuk Şimşek | Savaş Kaya | Nida Shams Jalbani
Source: Journal of the Indian Chemical Society (article, 2023-01-25)
Field: Chemistry — Inorganic Chemistry

Adsorption properties of amine modified lignin-hydrogel composite for uranyl ions: Theoretical and experimental insights Chemistry ; Adsorption ; Uranyl ; Langmuir ; Freundlich equation ; Endothermic process ; Aqueous solution ; Inorganic chemistry ; Point of zero charge ; Ion ; Chemical engineering ; Physical chemistry ; Organic chemistry Radioactive element chemistry and processing ; Adsorption and biosorption for pollutant removal ; Adsorption, diffusion, and thermodynamic properties of materials
Authors: Sahar Sallam | Ali Q. Alorabi | Awatif Rashed Z. Almotairy | Saham F. Ibarhiam | Enas Aljuhani | Salhah D. Al‐Qahtani | Nashwa M. El‐Metwaly
Source: Applied Organometallic Chemistry (article, 2023-06-30)
Field: Chemistry — Inorganic Chemistry

Superior and effective adsorption of amoxicillin by using novel metal organic framework and its composite: Thermodynamic, kinetic, and optimization by Box–Behnken design Exploring the potential of silver metal organic frameworks (Ag‐MOF), we modified it with sulfanilamide (Ag‐MOF‐NH 2 ) to create an efficient means for the adsorption of amoxicillin (AMX) from aqueous solutions. We characterized this new material with various imaging and analyzation techniques. Investigations into adsorption were conducted with varying solution pH, contact time, and adsorbent dosages. Moreover, the kinetics and adsorption isotherms were also tested by different models. Results revealed that equilibrium was reached between the antibiotic and the adsorbents within 100 min, with 1.93 and 2.63 mmol·g −1 as the maximum adsorption capacities of Ag‐MOF and Ag‐MOF‐NH 2 , respectively. The adsorption of AMX onto the adsorbents is closely in line with the pseudo‐second‐order kinetic model, intraparticle‐diffusion model, and Langmuir isotherm, suggesting that the surface of the adsorbent is homogeneous and that the highest binding sites are filled first. By utilizing this data, an engaging conclusion can be drawn: the process of adsorption is efficient and effective. Optimizing adsorption results with Box–Behnken design (BBD) and Response Surface Methodology (RSM) produced impressive outcomes. Additionally, experiments were conducted on non‐buffered AMX solutions at various NaNO 3 concentrations to ascertain the influence of the electrolytes' composition. Surprisingly, its capacity to take up the element was affected by different concentrations and has ability to be reused several times by capacity above 80% for up to four cycles. Discovering the intricate mechanisms behind AMX adsorption, such as electrostatic forces, π – π interactions, H‐bonding, and pore filling, proves to be an invaluable asset in reducing its concentration from real water samples. The mighty potential of Ag‐MOF and Ag‐MOF‐NH 2 makes them excellent adsorbents with removal efficiencies ranging between 86% and 97% making them ideal for industrial uses and protecting our environment. Adsorption ; Chemistry ; Box–Behnken design ; Langmuir adsorption model ; Aqueous solution ; Response surface methodology ; Chemical engineering ; Chromatography ; Physical chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Jooeun Park | Soyeon Kim | Yuri Park | Tae-Hyun Kim | Yuhoon Hwang
Source: Applied Sciences (article, 2023-02-04)
Field: Materials Science — Materials Chemistry

Aminated Covalent Organic Polymers for Anionic Dye Adsorption in Aqueous Systems Aminated covalent organic polymer (ACOP) was synthesized through a catalyst-free Schiff base reaction involving terephthalaldehyde and melamine, and the prepared ACOP was used for the adsorption of anionic dyes. The prepared ACOP possessed a high specific surface area (582.07 m2/g) with an average pore size of 88.71 Å. Its point of zero charge was determined as pH 8.26. Anionic dye molecules, methyl orange (MO) and orange G (OG), were used to evaluate the dye adsorption efficiency of the prepared ACOP, and it was found that they were adsorbed rapidly on ACOP within 1 min. The maximum adsorption capacities (qm) of the prepared ACOP for MO and OG were 351.9 and 227.9 mg/g, respectively. Furthermore, the results of dye adsorption as a function of the initial pH and presence/absence of cationic dye (methylene blue; MB) revealed that dye adsorption on ACOP proceeded through charge–charge and π–π interactions. The presence of MB along with MO and OG enhanced the dye adsorption capacity because of the synergistic effect of the positively charged quaternized nitrogen atoms in the prepared ACOP. The dye adsorption mechanism was further investigated using Fourier transform infrared (FT-IR) analysis and X-ray photoelectron spectrometry (XPS). The ACOP adsorbent prepared herein using a facile catalyst-free reaction offers rapid adsorption with a high adsorption efficiency over a wide pH range and in the presence of cationic dye. For these reasons, it can be used for environmental remediation, especially in aqueous systems. Adsorption ; Methyl orange ; Cationic polymerization ; Aqueous solution ; Chemistry ; Methylene blue ; X-ray photoelectron spectroscopy ; Fourier transform infrared spectroscopy ; Melamine ; Nuclear chemistry ; Catalysis ; Polymer chemistry ; Organic chemistry ; Photocatalysis ; Chemical engineering Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Mitra De Geest | Bart Michielsen | Radu‐George Ciocarlan | Pegie Cool | Elena M. Seftel
Source: Molecules (article, 2023-06-20)
Field: Materials Science — Materials Chemistry

Structured LDH/Bentonite Composites for Chromium Removal and Recovery from Aqueous Solutions This study focuses on chromium removal through adsorption and ion exchange using structured calcined layered double hydroxide (LDH) (MgAl)-bentonite composites. Firstly, the powders were structured into granulates to study the effect on Cr sorption kinetics to circumvent the limitations of working with powders in real-life applications. Secondly, the regeneration of the structured composites was optimized to enable multi-cycling operation, which is the key for their applicability beyond laboratory scale. Firstly, the LDH/bentonite ratio was optimized to obtain the best performance for the removal of Cr<sup>3+</sup> and Cr<sup>6+</sup> species. In powder form, the calcined adsorbent containing 80 wt% LDH and 20 wt% bentonite performed best with an adsorption capacity of 48 and 40 mg/g for Cr<sup>3+</sup> and Cr<sup>6+</sup>, respectively. The desorption was optimized by studying the effect of the NaCl concentration and pH, with a 2 M NaCl solution without pH modification being optimal. The kinetic data of the adsorption and desorption steps were modelled, revealing a pseudo-second order model for both. This was also demonstrated using XRD and Raman measurements after the Cr<sup>3+</sup> and Cr<sup>6+</sup> adsorption tests, indicating successful uptake and revealing the adsorption mechanism. Finally, five consecutive adsorption-desorption cycles were performed, each showing nearly 100% adsorption and desorption. Bentonite ; Adsorption ; Desorption ; Calcination ; Hydroxide ; Aqueous solution ; Sorption ; Chromium ; Materials science ; Chemical engineering ; Layered double hydroxides ; Ion exchange ; Nuclear chemistry ; Chemistry ; Inorganic chemistry ; Ion ; Metallurgy ; Organic chemistry ; Catalysis Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Phosphorus and nutrient management
Authors: Saud Almawash | Ahmed M. Mohammed | Mohamed A. El Hamd | Shaaban K. Osman
Source: Gels (article, 2023-04-12)
Field: Materials Science — Biomaterials

Injectable Hydrogels Based on Cyclodextrin/Cholesterol Inclusion Complexation and Loaded with 5-Fluorouracil/Methotrexate for Breast Cancer Treatment Breast cancer is the second most common cancer in women worldwide. Long-term treatment with conventional chemotherapy may result in severe systemic side effects. Therefore, the localized delivery of chemotherapy helps to overcome such a problem. In this article, self-assembling hydrogels were constructed via inclusion complexation between host β-cyclodextrin polymers (8armPEG20k-CD and pβ-CD) and the guest polymers 8-armed poly(ethylene glycol) capped either with cholesterol (8armPEG20k-chol) or adamantane (8armPEG20k-Ad) and were loaded with 5-fluorouracil (5-FU) and methotrexate (MTX). The prepared hydrogels were characterized by SEM and rheological behaviors. The in vitro release of 5-FU and MTX was studied. The cytotoxicity of our modified systems was investigated against breast tumor cells (MCF-7) using an MTT assay. Additionally, the histopathological changes in breast tissues were monitored before and after their intratumor injection. The results of rheological characterization indicated the viscoelastic behavior in all cases except for 8armPEG-Ad. In vitro release results showed a variable range of release profiles from 6 to 21 days, depending on the hydrogel composition. MTT findings indicated the inhibition ability of our systems against the viability of cancer cells depending on the kind and concentration of the hydrogel and the incubation period. Moreover, the results of histopathology showed the improvement of cancer manifestation (swelling and inflammation) after intratumor injection of loaded hydrogel systems. In conclusion, the obtained results indicated the applicability of the modified hydrogels as injectable vehicles for both loading and controlled release of anticancer therapies. Self-healing hydrogels ; MTT assay ; Cytotoxicity ; Methotrexate ; Chemistry ; Viability assay ; Cyclodextrin ; In vitro ; Breast cancer ; Pharmacology ; Ethylene glycol ; Drug delivery ; Drug carrier ; Cancer ; Medicine ; Polymer chemistry ; Biochemistry ; Surgery ; Internal medicine ; Organic chemistry Nanoparticle-Based Drug Delivery ; Hydrogels: synthesis, properties, applications ; Dendrimers and Hyperbranched Polymers
Authors: Mashael T. Aljboar | Abdulaziz Alghamdi | Abdel-Basit Al-Odayni | Maha I. Al‐Zaben | Abdullah A. Al‐Kahtani | Waseem Sharaf Saeed
Source: Water (article, 2023-08-21)
Field: Materials Science — Materials Chemistry

Synthesis of Poly(aniline-co-benzene)-Based Hypercrosslinked Polymer for Hg(II) Ions Removal from Polluted Water: Kinetic and Thermodynamic Studies The aim of this work was to investigate the adsorption performance of a highly crosslinked poly(aniline-co-benzene) (PAB) copolymeric network. This hypercrosslinked polymer (HCP) was obtained via the Friedel–Craft reaction in the presence of FeCl3 as an alkylation catalyst. The HCP was characterized using FTIR, SEM, TGA-DTA-DSC thermograms, and BET surface area. The analysis revealed a major mesoporous (an average pore diameter of 4.96 nm) structure, a surface area of 987 m2/g, and adequate chemical and thermal stability, thus supporting its potential as an adsorbent. The PAB HCP capability as an adsorbent for removing mercury ions (Hg2+) from wastewater was examined, and the data obtained were kinetically and thermodynamically modeled. The data were found to fit PFO well (R2 = 0.999), suggesting a physisorption process and a rate-limiting step involving the diffusion process, as proven with IPD and LFD models. The adsorption of Hg2+ on PAB was spontaneous (ΔG° is negative; −4.41 kJ/mol at 298 K), endothermic (ΔH° is positive; 32.39 kJ/mol), and random (ΔS° is positive; 123.48 J/mol·K) at the adsorption interface. The thermodynamic analysis also suggested a physical adsorption mechanism (ΔG° between −20 and 0 kJ/mol). These findings promote the potential application of PAB HCP as an efficient adsorbent for removing Hg2+ ions and other heavy metal ions from polluted environments. Adsorption ; Aniline ; Chemistry ; Endothermic process ; Benzene ; Catalysis ; Metal ions in aqueous solution ; BET theory ; Physisorption ; Mesoporous material ; Chemical engineering ; Inorganic chemistry ; Physical chemistry ; Ion ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Characterization
Authors: Qiaoxi Yu | Runxin Bei | Jiahui Liu | Yan‐Wei He | Siwei Liu | Zhenguo Chi | Jiarui Xu | Yi Zhang
Source: Aggregate (article, 2023-07-21)
Field: Materials Science — Polymers and Plastics

Bioinspired polyimide film with fire retardant and gas barrier properties by gravity‐induced deposition of montmorillonite Abstract Flame retardants play a crucial role in improving the flame retardant properties of polymer materials. In recent years, environmental problems caused by flame retardants have attracted widespread attention. It is urgent to use green and effective methods to prepare flame retardant polymers. Bioinspired nanocomposites with layered structures seem to provide effective ideas, but in general, their hydrophilic raw materials limit their applications in certain fields. Here, we prepared biomimetic composites with a layered “brick‐and‐mortar” structure by gravity‐induced deposition using polyimide as the polymer matrix and montmorillonite (MMT) as the filler. The well‐arranged structures of the composite material could isolate oxygen and prevent combustible gases from escaping. The gas barrier performance has been greatly improved, in which the water vapor transmission rate and the oxygen transmission rate decreased by 99.18% and three orders of magnitude, respectively. The flame retardant performance has also been improved, and its limiting oxygen index can reach 67.9%. The polyimide matrix can be converted to water‐insoluble by thermal imidization of water‐soluble poly (amic acid) salt precursors, which endows the composites with low hygroscopicity. The coating containing MMT can protect against polyurethane (PU) foam from fire. During the conical calorimetric test, the coated sample self‐extinguished, and the peak heat release rate, total heat release, and total smoke production are significantly decreased by 53.39%, 40.69%, and 53.03%, respectively. Taking advantage of these properties, this work utilizes a facile method to prepare biomimetic composites with low moisture absorption, excellent gas barrier properties, and flame retardancy, which have great application potential. Fire retardant ; Materials science ; Limiting oxygen index ; Composite material ; Polymer ; Montmorillonite ; Polyimide ; Nanocomposite ; Composite number ; Cone calorimeter ; Moisture ; Polymer clay ; Chemical engineering ; Char ; Pyrolysis ; Layer (electronics) Flame retardant materials and properties ; Synthesis and properties of polymers ; Polymer Nanocomposites and Properties
Authors: Sreshtha Sinha Majumdar | Melanie Moses‐DeBusk | Dhruba Jyoti Deka | Michelle K. Kidder | Calvin R. Thomas | Josh A. Pihl
Source: Applied Catalysis B: Environmental (article, 2023-09-04)
Field: Materials Science — Materials Chemistry

Impact of Mg on Pd-based methane oxidation catalysts for lean-burn natural gas emissions control Methane ; Catalysis ; Anaerobic oxidation of methane ; Lean burn ; Natural gas ; Chemical engineering ; Chemisorption ; Chemistry ; Syngas ; Greenhouse gas ; Hydrothermal circulation ; Partial oxidation ; Materials science ; Inorganic chemistry ; Combustion ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: Rudá Aranha | Miguel Araújo de Vasconcelos Filho | Cícero de Lima Santos | V. M. Fonseca | José Luis Valín Rivera | Antônio Gilson Barbosa de Lima | Wanderley Ferreira de Amorim | Laura Hécker de Carvalho
Source: Polymers (article, 2023-11-16)
Field: Materials Science — Polymers and Plastics

Water Sorption in Hybrid Polyester/Glass/Jute Composites Processed via Compression Molding and Vacuum-Assisted Resin Transfer Molding The aim of this work is to analyze water sorption in hybrid polyester/glass fabric/jute fabric composites molded via compression and VARTM (Vacuum-Assisted Resin Transfer Molding). The laminates were produced with five different stacking sequences and subjected to water sorption testing at room temperature, 50 °C and 70 °C. This study consisted of two stages: experimental and theoretical stages. The composites had a fiber volume content ranging from 30% to 40%. Water absorption and diffusion coefficient in the hybrid composites were intermediate to those reinforced with a single type of fiber. There were no significant differences in these properties based on fiber arrangement once the composites reached saturation. Diffusion coefficient values were higher for specimens with jute fiber on at least one of the outer surfaces. Water sorption rates increased with higher immersion temperatures. The water sorption at saturation point was not affected by the manufacturing process. Among the hybrid composites, those with jute on the surfaces showed the highest diffusion coefficient, while those with glass on the surface had the lowest values. Higher diffusion coefficient values were observed at temperatures of 50 °C and 70 °C. The main influencing factors on the absorbed moisture content for composites are the presence and content of jute fibers in the system and the immersion temperature. The manufacturing process does not affect the water sorption at saturation point. Materials science ; Composite material ; Sorption ; Transfer molding ; Compression molding ; Glass fiber ; Polyester ; Absorption of water ; Fiber ; Moisture ; Chemistry ; Adsorption Natural Fiber Reinforced Composites ; Mechanical Behavior of Composites ; Electromagnetic wave absorption materials