jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sónia I. G. Fangaia | Ana M. T. D. P. V. Cabral | Pedro Nicolau | Fernando Guerra | M. Melia Rodrigo | Ana C.F. Ribeiro | Artur J. M. Valente | Miguel A. Esteso
Source: Biomolecules (article, 2022-07-06)
Field: Chemistry — Inorganic Chemistry

Diffusion of Vanadium Ions in Artificial Saliva and Its Elimination from the Oral Cavity by Pharmacological Compounds Present in Mouthwashes In this study, diffusion coefficients of ammonium vanadate at tracer concentrations in artificial saliva with and without sodium fluoride, at different pH values, were measured using an experimental model based on the Taylor dispersion technique. Ternary mutual diffusion coefficients (<i>D</i><sub>11</sub>, <i>D</i><sub>22</sub>, <i>D</i><sub>12</sub>, and <i>D</i><sub>21</sub>) for four aqueous systems {NH<sub>4</sub>VO<sub>3</sub> (component 1) + β-cyclodextrin (β-CD) (component 2),} {NH<sub>4</sub>VO<sub>3</sub> (component 1) + β-cyclodextrin (HP-β-CD) (component 2)}, {NH<sub>4</sub>VO<sub>3</sub> (component 1) + sodium dodecyl sulphate (SDS) (component 2)} and {NH<sub>4</sub>VO<sub>3</sub> (component 1) + sodium hyaluronate (NaHy) (component 2)} at 25.00 °C were also measured by using the same technique. These data showed that diffusion of ammonium vanadate was strongly affected in all aqueous media studied. Furthermore, a significant coupled diffusion of this salt and β-CD was observed through the non-zero values of the cross-diffusion coefficients, <i>D</i><sub>12</sub>, allowing us to conclude that there is a strong interaction between these two components. This finding is very promising considering the removal, from the oral cavity, of vanadium resulting from tribocorrosion of Ti-6Al-4V prosthetic devices. Vanadate ; Diffusion ; Vanadium ; Aqueous solution ; Ammonium ; Salt (chemistry) ; Component (thermodynamics) ; Sodium ; Inorganic chemistry ; Materials science ; Ammonium metavanadate ; Nuclear chemistry ; Analytical Chemistry (journal) ; Chemistry ; Chromatography ; Physical chemistry ; Thermodynamics ; Organic chemistry Vanadium and Halogenation Chemistry ; Radioactive element chemistry and processing ; Corrosion Behavior and Inhibition
Authors: Sarah M. Matt | Robert S. Maxwell | William McLean | L. N. Dinh
Source: The Journal of Physical Chemistry C (article, 2022-10-05)
Field: Materials Science — Materials Chemistry

Hydrogen Uptake Kinetics of 1,4-Bis(phenylethynyl)benzene Rubberized O-Rings: Measurements, Modeling, and Comparison with Additional Forms of Organic Getters A class of molecules called “hydrogen getters” can react with, or scavenge, H2 in applications where the hydrogen presence and/or buildup are not desirable. One such “getter”, 1,4-bis(phenylethynyl)benzene or DEB, can be incorporated into a silicone matrix in the form of an O-ring for added flexibility, environmental resiliency, and convenient use as a gasket in sealed applications. However, the performance and kinetics of this DEB-loaded rubberized O-ring have not yet been characterized. In this work, the hydrogen uptake kinetics of the rubberized DEB O-ring were extracted by the isoconversional analysis from isothermal isobaric data under conditions of 13,332 Pa H2 and 305–325 K. The isoconversional and cylindrical diffusion approximations were then used to predict and model the hydrogen uptake of rubberized DEB O-rings under any arbitrary condition, as illustrated in this work for the simple case of a constant rate of hydrogen generation/input. In comparison with other Pd/carbon-based/organic getter systems, these rubberized DEB O-rings provide a type of hydrogen getter material with enhanced flexibility and catalyst protection in applications where an O-ring seal is needed. Getter ; Hydrogen ; Materials science ; Benzene ; Isothermal process ; Chemical engineering ; Ring (chemistry) ; Kinetics ; Polymer chemistry ; Organic chemistry ; Chemistry ; Thermodynamics Hydrogen Storage and Materials ; Carbon dioxide utilization in catalysis ; Thermal and Kinetic Analysis
Authors: Jinwei Zhao | Zhiqiang Gong | Can Chen | Chen Liang | Lin Huang | Meijiao Huang | Chengrong Qin | Shuangfei Wang
Source: Polymers (article, 2022-04-25)
Field: Materials Science — Biomaterials

Adsorption Mechanism of Chloropropanol by Crystalline Nanocellulose Paper packaging materials are widely used as sustainable green materials in food packaging. The production or processing of paper materials is conducted in an environment that contains organic chlorides; therefore, potential food safety issues exist. In this study, the adsorption behavior of organic chlorides on paper materials was investigated. Chloropropanol, which has been extensively studied in the field of food safety, was employed as the research object. We studied the adsorption mechanism of chloropropanol on a crystalline nanocellulose (CNC) model. The results demonstrated that physical adsorption was the prevailing process, and the intermolecular hydrogen bonds acted as the driving force for adsorption. The adsorption effect assumed greatest significance under neutral and weakly alkaline conditions. A good linear relationship between the amount of chloropropanol adsorbed and the amount of CNC used was discovered. Thus, the findings of this study are crucial in monitoring the safety of products in systems containing chloropropanol and other chlorinated organic substances. This is particularly critical in the production of food-grade paper packaging materials. Nanocellulose ; Adsorption ; Chemical engineering ; Materials science ; Hydrogen bond ; Food packaging ; Intermolecular force ; Nanotechnology ; Mechanism (biology) ; Process engineering ; Biochemical engineering ; Organic chemistry ; Chemistry ; Molecule ; Cellulose ; Food science Advanced Cellulose Research Studies ; Material Properties and Processing ; Nanocomposite Films for Food Packaging
Authors: Nafisa Begam | S Agarwal | I Tyagi | V Gupta | M Dastkhoon | M Ghaedi | F Yousefi | Asfaram | M Ahmad | M Eusoff | K Adegoke | O Bello | N Puad | Z Aksu | E Balibek | C Almeida-Naranjo | M Alds | G Cabrera | V Guerrero | M Auta | B Hameed | N Barka | A Assabbane | A Nounah | L Laanab | Y Ichou | A Bhatnagar | A Minocha | H Chukwuemeka-Okorie | F Ekuma | K Akpomie | R Dod | G Banerjee | S Saini | H Gao | Y Wang | L Zheng | Z Garba | W Zhou | M Zhang | Z Yuan | V Garg | R Gupta | A Yadav | R Kumar | J Georgin | K Da Boit Martinello | D Franco | M Netto | D Piccilli | M Yilmaz | L Silva | G Dotto | S Gupta | Y Vishesh | N Sarvshrestha | A Bhardwaj | P Kumar | N Topare | S Raut-Jadhav | S Bokil | A Khan | D Mahmoud | Ahmad | N Hossain | M Bhuiyan | B Pramanik | S Nizamuddin | Griffin | S Hussain | Z Ullah | S Gul | R Khattak | N Kazmi | F Rehman | S Khan | K Ahmad | M Imad | M Husseien | A Amer | A El-Maghraby | N Taha | M Idris | Z Ahmad | N Ahmad | S Sulaiman | R Jayalakshmi | J Jeyanthi | K Sidhaarth | Z Jiang | J Xie | D Jiang
Source: Global NEST Journal (article, 2022-03-28)
Field: Chemistry — Analytical Chemistry

Adsorption isotherm and kinetic studies for the decolorization of sunset yellow FCF dye using economically feasible low cost adsorbent &lt;p&gt;The present communication attempts to explore the adsorption potential of Mixed Fruit Peel Waste (MFPW) to remove Sunset Yellow FCF dye from an aqueous solution. The MFPW is a low-cost adsorbent prepared from the peels orange, watermelon and banana. The characterization of MFPW was made through FTIR, SEM and BET studies. The FTIR studies revealed the presence of functional groups such as nitro, carboxyl, ester, ether, phenol and alkyne that are solely responsible for adsorption. The surface morphology exposed the clear and well-developed pores of MFPW. Batch adsorption studies resulted in a maximum adsorption capacity (qmax) of 200 mg/g at optimum pH 3.0, contact time of 100 minutes, and adsorbent dose of 2.0 g/L with an initial dye concentration of 40 ppm. Sunset Yellow FCF dye removal was discovered to be spontaneous and endothermic in nature, with the Langmuir isotherm and pseudo-second-order-kinetics providing the best fit. In summary, mixed fruit peel waste adsorbent can be used as a low-cost, environmentally friendly and sustainable adsorbent to decolorize sunset yellow FCF dye.&lt;/p&gt;&#x0D; Adsorption ; Chemistry ; Nuclear chemistry ; Langmuir adsorption model ; Banana peel ; Aqueous solution ; Methyl orange ; Fourier transform infrared spectroscopy ; Kinetics ; Organic chemistry ; Chromatography ; Chemical engineering ; Catalysis ; Photocatalysis ; Food science Dye analysis and toxicity
Authors: G. Roshan Deen | Yee Lin Tan | M. Rajkumar Yalini | Chin Hao Mah | Tee Wei Teo
Source: European Journal of Advanced Chemistry Research (article, 2022-01-23)
Field: Chemistry — Organic Chemistry

Synthesis, Swelling Characteristics, and Dye Adsorption Mechanism of a New Stimuli-Responsive Cationic Hydrogel In this study, a new multi-stimulus cationic copolymer hydrogel was developed by bulk photo-polymerization of N-acryloyl-N’-propyl piperazine (AcrNPP) and poly (ethylene glycol) methacrylate (PEGMA) with ethylene glycol dimethacrylate (EGDMA) as crosslinker. The effect of multiple external stimuli, concentration of monomers, and equilibrium swelling of the hydrogels was studied in detail. The gels swelled in acidic solutions due to protonation of tertiary amine in the piperazine ring, and de-swelled in basic solutions. The presence of PEGMA in the hydrogel enhanced the swelling and imparted water-responsive property, leading to disintegration at high concentration of 49.85%. The hydrogel was evaluated as an adsorbent for the removal of an anionic dye, Congo red (CR) from water. The dye uptake capacity of the hydrogel increased with increase in the initial dye concentration. Interestingly, the swelling ratio of the hydrogel decreased at high dye concentration due to the formation of additional physical crosslinks within the hydrogel matrix. The dye uptake capacity of the hydrogel decreased with increasing temperature due to the negative-temperature responsive property of the hydrogel. The time-dependent adsorption data was fitted with seven kinetic models. Pseudo second-order model best described the kinetics of adsorption process, and the adsorption of CR onto the hydrogel could be very well described with phase-boundary controlled models. The adsorption was a multistep process with surface adsorption followed by intraparticle diffusion. Swelling ; Adsorption ; Self-healing hydrogels ; Cationic polymerization ; Piperazine ; Polymer chemistry ; Ethylene glycol dimethacrylate ; Copolymer ; Polymerization ; Ethylene glycol ; Chemical engineering ; Monomer ; Chemistry ; Tertiary amine ; Materials science ; Polymer ; Organic chemistry ; Methacrylic acid Advanced Polymer Synthesis and Characterization ; Surfactants and Colloidal Systems ; Hydrogels: synthesis, properties, applications
Authors: Xiajin Rao | Li Zhu | Xiaoxing Zhang | Dajian Li | Fangyuan Han | Boya Peng | Changting Yu | Lei Zhang | Yi Su | Yufeng Lü | Shouxiao Ma | Rui Li
Source: AIP Advances (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Compatibility of eco-friendly insulating medium C6F12O and sealing material NBR The eco-friendly insulating medium C6F12O has good insulation properties, and it has the prospect to be used in medium and low voltage switchgear. The compatibility between C6F12O and the sealing material commonly used in gas-insulated equipment [nitrile butadiene rubber (NBR)] needs to be studied before C6F12O could be put into practical use. In this paper, the compatibility test between NBR and C6F12O is carried out. Scanning electron microscopy and x-ray photoelectron spectroscopy are used to detect the surface morphology and element changes in NBR before and after the test. At the same time, the interaction between C6F12O and NBR is simulated based on molecular dynamics, and the solubility parameters, diffusion coefficient, and radial distribution function are calculated. The test results show that the NBR surface is damaged by C6F12O for a long time and a large number of raised cracks and F elements appear on the NBR surface. At the same time, the calculation results show that the solubility parameter of SF6 and C6F12O is 18.730 and 14.267 (J/cm3)1/2, respectively. The diffusion coefficient of C6F12O in NBR (13.500 × 10−7 cm2/s) is higher than that of SF6 (10.333 × 10−7 cm2/s), which reveals that C6F12O is easier to diffuse in NBR. Both C6F12O/NBR and SF6/NBR have hydrogen bonding force, but the interaction between C6F12O and NBR is stronger than that of SF6. These results can provide theoretical and technical reference for the material selection and design of C6F12O gas insulated equipment. Compatibility (geochemistry) ; Materials science ; Nitrile rubber ; Switchgear ; Composite material ; Natural rubber ; Solubility ; Scanning electron microscope ; Mechanical engineering ; Chemistry High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Thermal Analysis in Power Transmission
Authors: Junhui Zhou | Keyu Zhu | Yong Wang | Peng Cui | Linhua Zhu | Haofeng Wu | Mingqing Hua | Yan Huang | Guiling Luo | Yanhong Chao | Wenshuai Zhu
Source: Catalysts (article, 2022-12-28)
Field: Chemistry — Organic Chemistry

Facile Hydrothermal Synthesis of Cu2MoS4 and FeMoS4 for Efficient Adsorption of Chlortetracycline Contamination of antibiotics in an aqueous environment has attracted wide attention. Developing high-efficiency adsorbents for antibiotics removal is urgent. In this work, two kinds of ternary transition metal chalcogenides—Cu2MoS4 and FeMoS4 with superior adsorption performance were prepared by a facile hydrothermal synthesis method. The microstructure and physicochemical properties of the adsorbents were analyzed by X-ray diffraction (XRD), X-ray photoelectron spectroscope (XPS), transmission electron microscopy (TEM), and scanning electron microscopy (SEM). The as-prepared Cu2MoS4 and FeMoS4 were found to have dramatic potential for the adsorption of chlortetracycline (CTC) in an aqueous solution with an extremely high adsorption capacity. The Langmuir maximum adsorption capacity of Cu2MoS4 and FeMoS4 to CTC can reach 1203.81 and 2169.19 mg/g, respectively, which goes far beyond the common adsorbents as reported. Moreover, the adsorption kinetics, thermodynamics as well as adsorption mechanism were examined in detail by a batch of adsorption experiments. Adsorption ; X-ray photoelectron spectroscopy ; Aqueous solution ; Chemical engineering ; Hydrothermal circulation ; Langmuir adsorption model ; Materials science ; Transmission electron microscopy ; Scanning electron microscope ; Hydrothermal synthesis ; Chemistry ; Powder diffraction ; Nuclear chemistry ; Nanotechnology ; Organic chemistry ; Crystallography ; Composite material Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Nanocluster Synthesis and Applications
Authors: Farid Manuchehrfar | Huiyu Li | Ao Ma | Jie Liang
Source: The Journal of Physical Chemistry B (article, 2022-11-08)
Field: Chemistry — Spectroscopy

Reactive Vortexes in a Naturally Activated Process: Non-Diffusive Rotational Fluxes at Transition State Uncovered by Persistent Homology The dynamics of reaction coordinates during barrier-crossing are key to understanding activated processes in complex systems such as proteins. The default assumption from Kramers' physical intuition is that of a diffusion process. However, the dynamics of barrier-crossing in natural complex molecules are largely unexplored. Here we investigate the transition dynamics of alanine dipeptide isomerization, the simplest complex system with a large number of non-reaction coordinates that can serve as an adequate thermal bath feeding energy into the reaction coordinates. We separate conformations along the time axis and construct the dynamic probability surface of reaction. We quantify its topological structure and rotational flux using persistent homology and differential form. Our results uncovered a region with a strong reactive vortex in the configuration-time space, where the highest probability peak and the transition state ensemble are located. This reactive region contains strong rotational fluxes: Most reactive trajectories swirl multiple times around this region in the subspace of the two most important reaction coordinates. Furthermore, the rotational fluxes result from cooperative movement along the isocommitter surfaces and orthogonal barrier-crossing. Overall, our findings offer a first glimpse into the reactive vortex regions that characterize the non-diffusive dynamics of barrier-crossing of a naturally occurring activation process. Transition state ; Energy profile ; Transition state theory ; Vortex ; Reaction coordinate ; Potential energy surface ; Chemistry ; Molecular dynamics ; Thermal fluctuations ; Probability current ; Physics ; Statistical physics ; Chemical physics ; Classical mechanics ; Molecule ; Mechanics ; Computational chemistry ; Quantum mechanics ; Reaction rate constant ; Energy (signal processing) Molecular spectroscopy and chirality ; Topological and Geometric Data Analysis ; Protein Structure and Dynamics
Authors: Bowen Gong | Kun Yang | Dong Zhao | Andrew Nelson | Jie Lian
Source: Journal of Applied Physics (article, 2022-06-08)
Field: Materials Science — Materials Chemistry

Oxidation kinetics of SPS-densified U3Si2 fuels—Microstructure impact U3Si2 is a potential candidate for accident tolerant fuels because of its high uranium density and excellent thermal conductivity in comparison to UO2. However, U3Si2 suffers from oxidation, steam corrosion, and subsequent disintegration/pulverization. The detailed investigation of kinetics that incorporates fundamental treatment of oxidation of U3Si2 is scarcely reported, and the oxidation mechanisms have not been fully elucidated. In this paper, the oxidation behavior of microcrystalline (mc-) and nanocrystalline (nc-) U3Si2 have been systematically investigated using a thermogravimetric analysis (TGA) apparatus through a series of isothermal and non-isothermal kinetic studies. The isothermal kinetic study with a model-fitting approach indicates oxidation activation energy of 85 kJ/mol for dense mc-U3Si2 and 96.4 kJ/mol for nc-U3Si2 pellets, while the isoconversional approach leads to an activation energy in the range of 70–85 kJ/mol for mc-U3Si2 and 75–86 kJ/mol for nc-U3Si2 with three most common model-free methods, including Kissinger–Akahira–Sunose, Flynn–Wall–Ozawa, and Friedman methods. The derivation of oxidation activation energies using both isothermal and isoconversional methods highlights the approach to evaluate the oxidation resistance of nuclear materials using TGA quantitatively and makes it possible to compare among various nuclear fuels. Activation energy ; Isothermal process ; Thermogravimetric analysis ; Materials science ; Nanocrystalline material ; Kinetics ; Microstructure ; Kinetic energy ; Thermodynamics ; Microcrystalline ; Chemical engineering ; Analytical Chemistry (journal) ; Physical chemistry ; Chemistry ; Metallurgy ; Crystallography ; Nanotechnology ; Physics ; Organic chemistry Nuclear Materials and Properties ; Radioactive element chemistry and processing ; Thermal and Kinetic Analysis
Authors: Martin Owusu-Mensah | J. Cooper | Angelica Lopez Morales | Kayla Yano | Sandra D. Taylor | Daniel K. Schreiber | Blas P. Uberuaga | Djamel Kaoumi
Source: Materials Characterization (article, 2022-03-26)
Field: Materials Science — Materials Chemistry

Surprisingly high irradiation-induced defect mobility in Fe3O4 as revealed through in situ transmission electron microscopy Materials science ; Transmission electron microscopy ; In situ ; Irradiation ; Electron microscope ; Electron beam processing ; Crystallography ; Nanotechnology ; Optics ; Nuclear physics Nuclear materials and radiation effects ; Nuclear Materials and Properties ; Fusion materials and technologies
Authors: Sang Kompiang Wirawan | Daniel Timotius | Ivone Marselina Nugraha | Asdi Restana | Afrizal Luthfi Anggara | Sayoga Hidayatullah
Source: ASEAN Journal of Chemical Engineering (article, 2022-06-30)
Field: Chemistry — Organic Chemistry

Kinetics and Adsorption Equilibrium Study of Free Fatty Acid (FFA) from Crude Palm Oil (CPO) on Anionic Resin Crude Palm Oil (CPO) is obtained from palm fruit extraction. Free Fatty Acid (FFA) level is one of the most important parameters to determine the CPO quality. The standard FFA level in the industry is less than 5%. In the palm oil processing industry, FFA levels in CPO have been minimized through vacuum distillation processes. However, due to the emulsified water in oil and long departure waiting time in port, FFA levels in CPO raise to above 5% resulting in lower quality and selling price. This study has developed a novel approach to mitigate this problem by using anionic resin as an adsorbent to decrease the FFA level. We investigated the kinetics and equilibrium behavior of FFA adsorption in CPO on the anionic resin. The adsorption was conducted in several resin dose (17.5%; 25%; 33.33%; 43%). The kinetic study shows that the FFA adsorption kinetics on anionic resin follows the Pseudo-second-order rate model with the value of k2 vary between 2.1034×10-4 – 1.7375×10-3 and the qe value is in the range of 103.627 - 163.880 (mg/g). The equilibrium study shows that the Freundlich isotherm model is the fittest. The Kf values are obtained between 4.16-15.02, and the n values are in the range of 1.62-2.05. The thermodynamic observation was also involved in this study. The value of and are 28.59 kJ/mol and 91.25 J/mol/K respectively. The results show that the reaction is endothermic, spontaneous, and feasible. Endothermic process ; Adsorption ; Chemistry ; Kinetics ; Palm oil ; Fatty acid ; Distillation ; Freundlich equation ; Chromatography ; Organic chemistry ; Nuclear chemistry ; Food science Edible Oils Quality and Analysis ; Food Chemistry and Fat Analysis ; Biodiesel Production and Applications
Authors: Francisco José Alguacil | E. Escudero
Source: Revista de Metalurgia (article, 2022-07-26)
Field: Materials Science — Materials Chemistry

The removal of toxic metals from liquid effluents by ion exchange resins. Part XVII: Arsenic(V)/H+/Dowex 1x8 The performance of anionic exchange resin Dowex 1x8 in the removal of arsenic(V) from aqueous solutions was investigated. Batch experimentation was carried out under different variables, including, the stirring speed applied on the system, the pH of the aqueous solution, resin dosage and temperature. Due to the characteristic speciation of arsenic(V) in aqueous phases, the removal of this element from the solution is negligible at highly acidic or alkaline pH values, but it is possible at the aqueous pH range of 4-9, thus, both HAsO42- and H2AsO4- species are loaded onto the resin. At the above pH range, arsenic(V) uptake is exothermic. Different models are fitted to the experimental values in order to gain knowledge about this ion exchange system: rate law, kinetics and solute loading onto the resin. This loading is compared against the yielded using non-functionalized multiwalled carbon nanotubes. The elution step is investigated using acidic solutions (HCl medium) as eluent, from the eluted solutions, arsenic(V) can be efficiently stabilized as ferric or calcium arsenates. Aqueous solution ; Arsenic ; Chemistry ; Arsenate ; Elution ; Ion exchange ; Ion-exchange resin ; Arsenite ; Adsorption ; Inorganic chemistry ; Effluent ; Nuclear chemistry ; Chromatography ; Ion ; Organic chemistry Crystallization and Solubility Studies ; Electrochemical Analysis and Applications