jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lulu Ning | Huaiqin Ma | Qingwen Shi | Xuhua Li | Junli Ren | Zhijian Li
Source: Research Square (preprint, 2022-01-24)
Field: Materials Science — Biomaterials

Effects of Nanocellulose on the Structure of Collagen: Insights from Molecular Dynamics Simulation and Umbrella Sampling Nanocellulose ; Molecular dynamics ; Sampling (signal processing) ; Umbrella sampling ; Dynamics (music) ; Nanotechnology ; Chemistry ; Materials science ; Computer science ; Computational chemistry ; Physics ; Cellulose ; Biochemistry Collagen: Extraction and Characterization ; Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications
Authors: Samkelo Malgas | Mariska Thoresen | Vuyani Moses | Earl Prinsloo | J. Susan van Dyk | Brett I. Pletschke
Source: Computational and Structural Biotechnology Journal (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Analysis of the galactomannan binding ability of β-mannosidases, BtMan2A and CmMan5A, regarding their activity and synergism with a β-mannanase Both β-mannanases and β-mannosidases are required for mannan-backbone degradation into mannose. In this study, two β-mannosidases of glycoside hydrolase (GH) families 2 (BtMan2A) and 5 (CmMan5A) were evaluated for their substrate specificities and galactomannan binding ability. BtMan2A preferred short <i>manno</i>-oligomers, while CmMan5A preferred longer ones; DP >2, and galactomannans. BtMan2A displayed irreversible galactomannan binding, which was pH-dependent, with higher binding observed at low pH, while CmMan5A had limited binding. Docking and molecular dynamics (MD) simulations showed that BtMan2A galactomannan binding was stronger under acidic conditions (-8.4 kcal/mol) than in a neutral environment (-7.6 kcal/mol), and the galactomannan ligand was more unstable under neutral conditions than acidic conditions. Qualitative surface plasmon resonance (SPR) experimentally confirmed the reduced binding capacity of BtMan2A at pH 7. Finally, synergistic β-mannanase to β-mannosidase (BtMan2A or CmMan5A) ratios required for maximal galactomannan hydrolysis were determined. All CcManA to CmMan5A combinations were synergistic (≈1.2-fold), while combinations of CcManA with BtMan2A (≈1.0-fold) yielded no hydrolysis improvement. In conclusion, the low specific activity of BtMan2A towards long and galactose-containing oligomers and its non-catalytic galactomannan binding ability led to no synergy with the mannanase, making GH2 mannosidases ineffective for use in cocktails for mannan degradation. Galactomannan ; Mannan ; Mannose ; Hydrolysis ; Glycoside hydrolase ; Chemistry ; Mannosidase ; Biochemistry ; Galactose ; Stereochemistry ; Polysaccharide Carbohydrate Chemistry and Synthesis ; Enzyme Production and Characterization ; Glycosylation and Glycoproteins Research
Authors: C.K. How | Soroush Soltani | Teong-Guan Chuah | Eng‐Tong Phuah | Thomas Shean-Yaw Choong
Source: Korean Journal of Chemical Engineering (article, 2022-10-14)
Field: Materials Science — Materials Chemistry

Adsorption properties of β-carotene on mesoporous carbon-coated honeycomb monolith: Kinetics, thermodynamics, and regeneration studies Adsorption ; Freundlich equation ; Chemistry ; Chemical engineering ; Enthalpy ; Mesoporous material ; Langmuir ; Endothermic process ; Thermodynamics ; Materials science ; Organic chemistry ; Catalysis Mesoporous Materials and Catalysis ; Analytical Chemistry and Chromatography ; Electrochemical sensors and biosensors
Authors: Fazlolah Eshghi | Zohreh Mehrabadi | Majid Farsadrooh | Payam Hayati | Mehdi Karimi | Ghodrat Mahmoudi
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Ultrasound-Assisted Synthesis of a Metal-Organic Nanocomplex for Photocatalytic Degradation of Remdesivir: Theoretical, Degradation Kinetic, and Thermodynamic Studies Degradation (telecommunications) ; Photocatalysis ; Kinetic energy ; Metal ; Chemistry ; Chemical engineering ; Kinetics ; Materials science ; Photochemistry ; Catalysis ; Organic chemistry ; Computer science ; Engineering ; Physics Thermal and Kinetic Analysis ; Electrochemical Analysis and Applications ; Porphyrin and Phthalocyanine Chemistry
Authors: Jiapeng Li | Mengxin Chen | Xiaoqian Yang | Lei Zhang
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Preparation of a Novel Hydrogel of Sodium Alginate Using Rural Waste Bone Meal for Efficient Adsorption of Heavy Metals Cadmium Ion Cadmium ; Adsorption ; Heavy metals ; Sodium ; Sodium alginate ; Nuclear chemistry ; Chemistry ; Waste management ; Materials science ; Inorganic chemistry ; Metallurgy ; Environmental chemistry ; Organic chemistry ; Engineering Polymer Synthesis and Characterization ; Synthesis of Tetrazole Derivatives ; Extraction and Separation Processes
Authors: Rana Ali | Noor Mohammedthalji | Khaleel Al-Niemi
Source: Egyptian Journal of Chemistry (article, 2022-02-08)
Field: Chemistry — Spectroscopy

Study of Isothermal, Kinetic and Thermodynamic Parameters of Adsorption of Glycolic Acid by a Mixture of Adsorbent Substance with ab-Initio Calculations Present study deals with the adsorption of glycolic acid (GA) from aqueous solutions by using a mixture of adsorbents of clay and charcoal. Recovery process depends on contaminated water that obtained from scientific research laboratories and drug manufacturing plants, with adsorption technology via using activated carbon adsorbent with a new natural adsorbent that collected from dust storms. Thermodynamic parameters (-ΔGo, -ΔHo and -ΔSo) and the isotherms were correlated with a model based on the principle of phase equilibrium.. Adsorption ; Isothermal process ; Thermodynamics ; Ab initio ; Kinetic energy ; Glycolic acid ; Physical chemistry ; Materials science ; Chemistry ; Computational chemistry ; Organic chemistry ; Physics Adsorption, diffusion, and thermodynamic properties of materials ; Analytical Chemistry and Chromatography ; Field-Flow Fractionation Techniques
Authors: Daniela Atanasova | Miglena Irikova | Desislava Staneva | Ivo Grabchev
Source: Materials (article, 2022-09-25)
Field: Chemistry — Organic Chemistry

Design of a Composite Based on Polyamide Fabric-Hydrogel-Zinc Oxide Particles to Act as Adsorbent and Photocatalyst Surface-initiated photopolymerization has been run to synthesize a hydrogel with ZnO particles distributed uniformly along its structure, which has been loaded onto a polyamide fabric. Three samples have been obtained at different concentrations of zinc nitrate (10% (sample PA10); 20% (sample PA20) and 30% (sample PA30) of the weight of the fabric, respectively)) and subjected to gravimetric analysis, scanning electron microscopy and transmission electron microscopy. The effect of the adsorption parameters of the composite material on the removal Drimaren Rot K-7B dye from water has been studied. The Freundlich isotherm describes this process better than the Langmuir isotherm. As the results of the adsorption kinetics show, the process fits well with a pseudo-second-order equation and depends both on the boundary layer and on the structure of the adsorbent itself. The thermodynamic parameters have demonstrated that the process is endothermic and physical. When exposed to ultraviolet light, the discoloration of the dye solution accelerates due to the photocatalytic properties of the composite materials. The addition of H<sub>2</sub>O<sub>2</sub> also speeds up further the process, while the reuse of the materials slows it down, gradually changing the kinetic parameters. The reaction has been attributed to first-order kinetic model, when the active centers of the materials and the number of oxidative radicals formed are numerous and to the second-order kinetic model at a lower reaction activity. Moreover, 52% decolorization of the dye solution (50 mg L<sup>-1</sup>) in the dark was achieved from composite material PA 30 (13.3 g L<sup>-1</sup>) in 120 min and 89% under UV light irradiation. The H<sub>2</sub>O<sub>2</sub> addition (0.14 mmol L<sup>-1</sup>) enhanced it up to 98%. In the second and third use of the photocatalyst, the dye removal decreased to 80% and 60%. Composite material PA30 exhibits antibacterial activity against Gram-negative bacteria <i>E. coli</i>, being most effective at eliminating Gram-positive bacteria <i>S. aureus.</i> Zinc ; Polyamide ; Adsorption ; Materials science ; Composite number ; Photocatalysis ; Composite material ; Chemical engineering ; Oxide ; Chemistry ; Metallurgy ; Organic chemistry ; Catalysis Nanomaterials for catalytic reactions ; Conducting polymers and applications ; Adsorption and biosorption for pollutant removal
Authors: Mustapha Aazza | Chadia Mounir | Hammou Ahlafi | Hamou Moussout | Aziz Bouymajane | Mounia Chroho | Filippo Giarratana | Luca Nalbone | Francesco Calabrò
Source: Life (article, 2022-10-26)
Field: Chemistry — Organic Chemistry

Study of the Effectiveness of Alumina and HDTMA/Alumina Composite in the Removal of Para-Nitrophenol and the Deactivation of Bacterial Effect of Listeria monocytogenes and Salmonella spp. Removal of para-nitrophenol (p-NP) from an aqueous solution was studied under various batch adsorption experiments, using alumina (Al<sub>2</sub>O<sub>3</sub>) and its composite hexadecyltrimethylammonium bromide (HDTMA<sup>+</sup>-Br<sup>-</sup>) as adsorbents. These were later characterized, before and after adsorption of p-NP, by thermal analysis (DSC-TG), X-ray diffraction (XRD), Fourier transform infrared (FTIR), and UV/Visible spectroscopies. The results show that HDTMA<sup>+</sup>/Al<sub>2</sub>O<sub>3</sub> adsorbents have a greater affinity toward p-NP than Al<sub>2</sub>O<sub>3</sub> alone. Linear and non-linear forms of kinetics and isotherms were used to analyze the experimental data obtained at different concentrations and temperatures. The results indicate that the pseudo-second order kinetic model provided the best fit to the experimental data for the adsorption of p-NP on both adsorbents, and that the intra-particle diffusion was not only the rate controlling step. Both the Langmuir and Redlich-Peterson (R-P) models were found to fit the sorption isotherm data well, but the Langmuir model was better. Physical adsorption of p-NP onto the adsorbents proved to be an endothermic and spontaneous process at high temperatures, which mainly involves a hydrogen bonding mechanism of interactions between p-NP and functional groups of adsorbents. The antibacterial activity of Al<sub>2</sub>O<sub>3,</sub> HDTMA<sup>+</sup>-Br<sup>-</sup> and HDTMA<sup>+</sup>/Al<sub>2</sub>O<sub>3</sub> were evaluated against <i>Listeria monocytogenes</i> and <i>Salmonella</i> spp. strains using both disc diffusion and broth microdilution methods. The HDTMA<sup>+</sup>-Br<sup>-</sup> and HDTMA<sup>+</sup>/Al<sub>2</sub>O<sub>3</sub> displayed a bacteriostatic effect against all tested strains of <i>Listeria monocytogenes</i> and <i>Salmonella</i> spp., while Al<sub>2</sub>O<sub>3</sub> exhibited no bacterial effect against all bacterial strains tested. Adsorption ; Listeria monocytogenes ; Sorption ; Endothermic process ; Fourier transform infrared spectroscopy ; Langmuir adsorption model ; Chemistry ; Nuclear chemistry ; Aqueous solution ; Chemical engineering ; Organic chemistry ; Bacteria ; Biology Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Huimin Li | Jingyi Huang | Chaoran Meng | Shen Shen | Hongbo Wang | Jiajia Fu
Source: Research Square (preprint, 2022-10-13)
Field: Chemistry — Spectroscopy

Superhydrophobic sodium alginate/cellulose aerogel for the dye adsorption and oil-water separation Abstract The wide application of polysaccharide-based aerogel is limited by its hydrophilicity. To solve this problem, sodium alginate/ sodium carboxymethyl cellulose (SA/CMC) with silica nanoparticles and methyl trimethoxysilane as hydrophobic modifiers was prepared in this study. The sodium alginate (SA) and sodium carboxymethyl cellulose (CMC) were selected because of their low cost and easy of combination with the other two materials. After the silane reagent modification, Ca 2+ crosslinking, surface plasma treatment, thermochemical vapor deposition and freeze-drying methods, the aerogel get density of 0.080 g/cm 3 , high porosity of 94%, three-dimensional porous structure with great adsorbed ability. This superhydrophobic SA/CMC aerogel exhibits excellent water stability, appropriate compressive strength and good adsorption capacity of cationic dye methylene blue (MB). And the adsorption process is analyzed by adsorption kinetics. Meanwhile, this aerogel gets great absorbency and efficiency towards varieties of organic solvents, which gives it great potential of being used in the field of oil-water separation, textile dye wastewater treatment, etc. Moreover, this aerogel is expected to be recycled after washing. Aerogel ; Carboxymethyl cellulose ; Adsorption ; Chemical engineering ; Cationic polymerization ; Materials science ; Reagent ; Sodium ; Sodium silicate ; Chemistry ; Organic chemistry ; Polymer chemistry ; Composite material Aerogels and thermal insulation ; Surface Modification and Superhydrophobicity ; Advanced Sensor and Energy Harvesting Materials
Authors: Onyeka Samuel Ojinna | Yueli Wen | Bin Wang | Chengda Li | Wei Huang | Ikeh Justin Tobechukwu
Source: Journal of Geoscience and Environment Protection (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

Preparation of Fe-Mg MOFs and Its Application in Removal of RhB and MO The world wide application of dyes in papermaking, fabric, lithography, leather and other industrial production, has attracted more attention, due to water pollution caused by these organic dyes. Metal-organic frameworks (MOFs) which are a physical adsorption method of wastewater treatment are a kind of special three-dimensional crystal-like constituents built by multipurpose ligands and metallic ion classes, showing an advantage in removal of pollutants from solutions because of its unique properties are convenient for operation, high removal efficiency, and low cost. In this study, we investigated Fe-Mg based metal organic framework, Fe-Mg MOFs which was directly synthesized by the hydrothermal method. The obtained materials were analyzed with XRD, FT-IR, TG-DTG, SEM etc. and used for the treatment of printing and dyeing wastewater. The results showed that it has good adsorption performance for cation dye rhodamine B (RhB) and anion dye methyl orange (MO) in a wide pH range. The Fe-Mg MOF even after the 4th run, the Fe-Mg MOF catalyst still maintained nearly the initial catalytic activities. The kinetic studies revealed the adsorption process of the both contaminants obeys a pseudo-second order model. In addition, the equilibrium adsorption data of RhB and MO are in good agreement with Langmuir models. The maximum adsorption capacities are 694.44 and 236.97 mg/g at 308 K respectively. This work synthesizes a promising dual-functional adsorbent that can remove cationic and anionic dyes, which provide potential applications for actual wastewater treatment. Methyl orange ; Adsorption ; Rhodamine B ; Cationic polymerization ; Langmuir adsorption model ; Catalysis ; Wastewater ; Metal-organic framework ; Materials science ; Chemical engineering ; Metal ions in aqueous solution ; Hydrothermal circulation ; Papermaking ; Ion exchange ; Langmuir ; Chemistry ; Metal ; Inorganic chemistry ; Ion ; Waste management ; Metallurgy ; Organic chemistry ; Photocatalysis ; Composite material ; Polymer chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal
Authors: Nor Syazwani Abdullah Sani | Wei Lun Ang | Abdul Wahab Mohammad | Ebrahim Mahmoudi
Source: Research Square (preprint, 2022-07-13)
Field: Materials Science — Materials Chemistry

Sustainable Synthesis of Graphene Sand Composite from Waste Cooking Oil for Dye Removal Abstract Waste cooking oil (WCO) appears to be a potential carbonaceous source for the synthesis of graphene sand composite (GSC) adsorbent in removing pollutants. This study presents a green synthesis method of GSC using WCO as a sustainable carbon source for the synthesis of GSC through the thermal graphitization method. Characterization analysis conducted on GSC WCO verified the successful coating of WCO onto sand surface and conversion to graphene, which possessed distinct functional groups and features of graphene materials. GSC WCO adsorbent effectiveness in removing Congo Red dye through batch adsorption was studied under the influence of different initial concentrations, and the optimum pH, contact time, and temperature were investigated. The highest pollutant removal was achieved at an initial dye concentration of 20 mg L -1 , 1.0 g of adsorbent dosage, a temperature of 25℃, and 150 min of contact time. The GSC WCO exhibited the maximum capacity of 5.52 mg g -1, was well-fitted to the Freundlich isotherm model, and had an adsorption mechanism that followed the pseudo-second-order kinetic model. The regeneration of GSC WCO adsorbent declined after four cycles, possibly due to the chemisorption of dyes with GSC that resulted in inefficient adsorption. Being a waste-to-wealth product, GSC WCO possessed a great potential to be used for water treatment and simultaneously benefited the environment through the effort to reduce the excessive discharge of WCO. Adsorption ; Freundlich equation ; Chemisorption ; Composite number ; Chemical engineering ; Graphene ; Materials science ; Pollutant ; Carbon fibers ; Waste management ; Chemistry ; Nuclear chemistry ; Pulp and paper industry ; Composite material ; Organic chemistry ; Nanotechnology Graphene research and applications ; Adsorption and biosorption for pollutant removal ; Membrane Separation Technologies
Authors: Vainius Skukauskas | Ian P. Silverwood | Emma K. Gibson
Source: Catalysis Communications (article, 2022-02-16)
Field: Chemistry — Inorganic Chemistry

Dynamics of water within Cu-loaded zeolites: A quasielastic neutron scattering study Quasielastic Neutron Scattering (QENS) was employed in order to probe the dynamics of water confined within copper-loaded MOR, MFI and CHA zeolite frameworks in the temperature range 100–300 K. At 100 K, motion was outside the experimental time window and the adsorbate appeared static. Rotational quasielastic line broadenings were observed across all three Cu-zeolites at 200 K; and both rotation and translation were pronounced at 300 K. The findings indicate Cu content and the cavity size affect water mobility, which appears to represent diffusion within localised clusters. Quasielastic neutron scattering ; Quasielastic scattering ; Rotational dynamics ; Neutron scattering ; Zeolite ; Diffusion ; Rotational diffusion ; Scattering ; Chemistry ; Chemical physics ; Small-angle neutron scattering ; Line (geometry) ; Materials science ; Analytical Chemistry (journal) ; Nuclear magnetic resonance ; Catalysis ; Optics ; Physics ; Thermodynamics ; Organic chemistry ; Molecule Zeolite Catalysis and Synthesis ; Advanced NMR Techniques and Applications ; Mesoporous Materials and Catalysis
Authors: Lei Zhang | Tian Ai | Xiaoxi Tian | Shujuan Dai
Source: RSC Advances (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

An efficient removal mechanism for different hydrophilic antibiotics from aquatic environments by Cu–Al–Fe–Cr quasicrystals The work studied the adsorption properties and mechanism of Cu-Al-Fe-Cr quasicrystals (QCs) for the adsorption of ibuprofen (IBU), tedizolid phosphate (TZD), and sulbactam sodium (SAM) for the first time. The experimental results showed that quasicrystals were good adsorbents with great potential. The structure, surface morphology, and elemental composition of QCs were investigated by XPS, XRD, SEM, EDX, particle size, DSC-TG, and FTIR. The adsorption pH, kinetics, thermodynamics, and isotherms of IBU, TZD, and SAM in QCs were systematically studied. QCs had good adsorption performance for antibiotics, and the adsorption capacities of IBU, TZD, and SAM were 46.964, 49.206, and 35.292 mg g<sup>-1</sup> at the concentration of 25 mg L<sup>-1</sup>, respectively. The surface charge and hydrophobicity of QCs were affected by changing pH, thereby affecting the adsorption performance of QCs. The main driving forces of adsorption included electrostatic force and hydrophobicity. Quasicrystal ; Mechanism (biology) ; Chemical engineering ; Materials science ; Nanotechnology ; Chemistry ; Chemical physics ; Crystallography ; Physics ; Engineering Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties ; Quasicrystal Structures and Properties
Authors: S Agarry | O Ogunleye | S Akar | S Celik | D Tunc | Y Balk | T Akar | Z Aksu | I Isoglu | H Altundogan | N Bahar | B Mujde | Tumen | N Amri | S Radji | D Ghemati | A Djamel | Y Bulut | Aydn | L Castro | M Blzquez | F Gonzlez | J Muoz | A Ballester | M Danouche | H El Arroussi | W Bahafid | El Ghachtouli | N | M Fathi | A Asfaram | Farhangi | M Foroughi-Dahr | H Abolghasemi | M Esmaili | A Shojamoradi | H Fatoorehchi | F Gunduz | B Bayrak | A Harifi-Mood | F Hadavand-Mirzaie | M Imamoglu | O Tekir | O Joseph | M Rouez | H Mtivier-Pignon | R Bayard | E Emmanuel | Gourdon | N Kalkan | S Aksoy | E Aksoy | N Hasirci | E Kavci | S Khattri | M Singh | O Lacin | A Haghighatnia | F Demir | F Sevim | A Lafta | A Halbus | Z Athab | A Kaml | A Hussein | A Qhat | F Hussein | D Li | J Yan | Z Liu | M Malekbala | S Hosseini | S Yazdi | S Soltani | G Mckay | Y Ho | J Ng | W Ngah | L Teong | M Hanafiah | M Nuhanovi | M Grebo | S Draganovi | M Memi | N Smjeanin | E Pehlivan | S Cetin | B Yank | G Ahmetli | M Pehlivan | S Pitsari | E Tsoufakis | M Loizidou
Source: Global NEST Journal (article, 2022-12-14)
Field: Chemistry — Organic Chemistry

Investigation of Biosorption Behavior of Red-254, a Textile Waste Paint on Activated Sugar Beet Pulp &lt;p&gt;In this study, activated sugar beet pulp as a biosorbent was used to remove Red-254 dye from aqueous solutions. The contact time, pH, biosorbent dosage and temperature were chosen as the parameters affecting the biosorption process. In the experiments, the batch adsorption technique was used. The isotherm, kinetic and thermodynamic parameters were calculated by using the data obtained from the experiments. The pseudo-second-order kinetic model and Langmuir isotherm model with R2 &amp;gt; 0.998 in all cases were individually fitted to experimental data. The maximum monolayer biosorption capacity was found to be 84.75 mg.g-1. Additionally, from the positive values of ∆Ho and the negative values of ∆Go, it can be expressed that biosorption processes were carried out with endothermic, physical adsorption, spontaneous and thermodynamically favorable. As a result, the sugar beet pulp, which can be found as waste from the sugar factories, can be used as biosorbent for the removal of Red 254 dye from aqueous solutions.&lt;/p&gt;&#x0D; Biosorption ; Chemistry ; Sugar beet ; Aqueous solution ; Adsorption ; Langmuir adsorption model ; Endothermic process ; Nuclear chemistry ; Sugar ; Pulp (tooth) ; Pulp and paper industry ; Chromatography ; Organic chemistry ; Horticulture Synthesis of Tetrazole Derivatives ; Dye analysis and toxicity