jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nilson F.L. de Paula | Tuong V. Bui | Daniel E. Resasco
Source: Chemical Engineering Science (article, 2023-10-05)
Field: Chemistry — Inorganic Chemistry

Tuning aldol condensation product selectivity by controlling diffusion and reaction rates in zeolites Chemistry ; Cyclopentanone ; Mass transfer ; Titration ; Aldol condensation ; Diffusion ; Reaction rate ; Desorption ; Microporous material ; Condensation reaction ; Condensation ; Zeolite ; Thermodynamics ; Inorganic chemistry ; Physical chemistry ; Chromatography ; Organic chemistry ; Catalysis ; Adsorption Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalysis for Biomass Conversion
Authors: Yao Mei | Pingcheng Zuo | Gongqi Cao | Jianlin Liu
Source: Langmuir (article, 2023-08-28)
Field: Materials Science — Materials Chemistry

Configuration Evolution of a Particle Raft with a Preprepared Crack Driven by the Diffusion of a Surfactant In the present study, the morphology evolution of a particle raft with a preprepared crack, which is caused by injecting the surfactant sodium dodecyl sulfate (SDS) into water, is demonstrated. Experimental results on the process of crack closure and configuration evolution are captured and are in excellent agreement with the numerical simulations. Then a surface diffusion model on SDS is proposed to quantify the detailed physical scenario. The surface diffusion factor is determined through the shooting method based on the experimental result of dynamic surface tension. As a result, the analytical solution for the SDS concentration distribution is given. The theoretical result on the dependence relationship between the profile shrinkage ratio and the time variable is consistent with the experimental result. At last, the relation between the initial surface tension difference of SDS and the profile shrinkage ratio is obtained in the light of experiments and dimensional analysis, and the two results are very close. These analyses provide a comprehensive understanding of the coupling between chemicals and mechanical behaviors of soft matter, and the modulation of defects in the particle raft provides some inspiration for engineering new devices at the microscale. Microscale chemistry ; Surface tension ; Raft ; Pulmonary surfactant ; Particle (ecology) ; Diffusion ; Shrinkage ; Materials science ; Mechanics ; Coupling (piping) ; Composite material ; Chemistry ; Thermodynamics ; Physics ; Polymer ; Copolymer Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Granular flow and fluidized beds
Authors: Regina O. Ajemba | Nweke Chinenyenwa N. | Okoye Chisom C. | Nwachukwu Josiah O.
Source: Journal of Engineering Research and Reports (article, 2023-02-23)
Field: Chemistry — Spectroscopy

Adsorption of Carotene from Crude Palm Oil by Activated Achalla Clay High costs of imported bleaching earths have led to the need for alternative local sources. The effectiveness of acid-activated Achalla clay in crude palm oil bleaching was examined. The clay sample was collected, sun-dried, manually ground, and activated with the hydrochloric acid solution. Characterization of the raw and activated clay samples was carried out using X-ray fluorescence (XRF), Scanning electron microscopy (SEM), and Fourier transform infrared spectroscopy (FTIR) analyses. The factors that were varied during the bleaching process were temperature, contact time, and adsorbent dosage. The adsorption kinetics, adsorption isotherm, and thermodynamics studies were also investigated. The XRF, SEM, and FTIR characterization results showed that the clays were kaolinites with some significant increase in the number of microporous surfaces and some changes in the functional groups. The results also indicated that the process performance improved at higher temperatures. The highest bleaching efficiency of the bleaching process was 85.6%. The pseudo-first-order model described the adsorption process from the experimental data with higher correlation coefficients than the pseudo-second-order, first-order, and Intra-particle diffusion models. The equilibrium isotherm data were described better by the Temkin model than Langmuir and Freundlich models due to higher R2 values. The enthalpy and entropy values were determined to be 26,968.12 J/mol and 78.2273 J/mol respectively. The Gibb’s free energy was found to vary between -1.428.39 to 1,700.70 J/mol. The results of the thermodynamic parameters showed that it was a spontaneous chemical adsorption process and endothermic. This study has revealed that acid-activated Achalla clay can be used for the bleaching of crude palm oil at higher temperatures. Adsorption ; Freundlich equation ; Chemistry ; Enthalpy ; Fourier transform infrared spectroscopy ; Activated carbon ; Microporous material ; Langmuir ; Langmuir adsorption model ; Scanning electron microscope ; Nuclear chemistry ; Analytical Chemistry (journal) ; Materials science ; Chromatography ; Chemical engineering ; Thermodynamics ; Organic chemistry Adsorption, diffusion, and thermodynamic properties of materials ; Hydrocarbon exploration and reservoir analysis ; Petroleum Processing and Analysis
Authors: Hua Li | Yin-Hao Zheng | Will P. Gates | F. Jiménez‐Villacorta | Seiko Ohira‐Kawamura | Yukinobu Kawakita | Kazutaka Ikeda | Heloisa N. Bordallo
Source: The Journal of Physical Chemistry A (article, 2023-12-22)
Field: Materials Science — Biomaterials

Role of Exchange Cations and Layer Charge on the Dynamics of Confined Water Describing the dynamic behavior of water confined in clay minerals is a fascinating challenge and crucial in many research areas, ranging from materials science and geotechnical engineering to environmental sustainability. Water is the most abundant resource on Earth, and the high reactivity of naturally occurring hydrous clay minerals used since prehistoric times for a variety of applications means that water-clay interaction is a ubiquitous phenomenon in nature. We have attempted to experimentally distinguish the rotational dynamics and translational diffusion of two distinct populations of interlayer water, confined and ultraconfined, in the sodium (Na) forms of two smectite clay minerals, montmorillonite (Mt) and hectorite (Ht). Samples hydrated at a pseudo one-layer hydration (1LH) state under ambient conditions were studied with quasi-elastic neutron scattering (QENS) between 150 and 300 K. Using a simplified revised jump-diffusion and rotation-diffusion model (srJRM), we observed that while interlayer water near the ditrigonal cavity in Ht forms strong H-bonds to both adjacent surface O and structural OH, H-bonding of other more prevalent interlayer water with the surface O is weaker compared to Mt, inducing a higher temperature for dynamical changes of confined water. Given the lower layer charge and faster dynamics observed for Ht compared to Mt, we consider this strong evidence confirming the influence of the interlayer cation and surfaces on confined water dynamics. Hectorite ; Clay minerals ; Montmorillonite ; Chemical physics ; Diffusion ; Chemistry ; Mineralogy ; Materials science ; Chemical engineering ; Thermodynamics ; Physics ; Organic chemistry Clay minerals and soil interactions ; Soil and Unsaturated Flow ; NMR spectroscopy and applications
Authors: Arun Nagendra | Jeremy Trombley | Erwin H. W. Chan
Source: Physica Scripta (article, 2023-04-11)
Field: Materials Science — Materials Chemistry

Hole transport through an isotype amorphous-crystalline Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub> heterojunction under forward bias Abstract The transport of holes through a representative isotype amorphous-crystalline Ge 2 Sb 2 Te 5 heterojunction under forward bias is explored for the first time. An approximate analytic model, based on the exact solution to Poisson’s equation, the Continuity equation, and the Transport equation, is proposed to describe the forward current-voltage characteristic and hole quasi-Fermi level distribution across the heterojunction with a reduced set of material and device parameters. The proposed model incorporates thermionic emission across the heterojunction interface as well as drift and diffusion across the quasi-neutral regions of the heterojunction layers, but neglects drift and diffusion across the space-charge regions of the heterojunction layers, as well as recombination. Solar cell capacitance simulation results demonstrate general agreement between the approximate and exact solutions. Therefore, the approximate model is effective in capturing the physics of thermionic emission-limited transport at low applied bias and drift-diffusion-limited transport through the quasi-neutral region of the amorphous layer at larger applied biases. However, simulation results also show that an extremely narrow subregion of the space-charge region within the amorphous layer, which has been neglected within the proposed model, limits the transport of holes at very low bias and inhibits transport at all other biases. Nevertheless, the proposed model provides improved accuracy across the entire bias range compared to the individual thermionic emission or drift-diffusion models. Heterojunction ; Thermionic emission ; Amorphous solid ; Biasing ; Diffusion ; Depletion region ; Condensed matter physics ; Physics ; Space charge ; Materials science ; Poisson's equation ; Computational physics ; Voltage ; Electron ; Thermodynamics ; Quantum mechanics ; Chemistry Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Semiconductor materials and interfaces
Authors: Cheng-Kun Wu | Yuan-Zhi Xu | Zhi-Yuan Bai | Can-Yang Shi | Jin‐Zheng Wang | Cheng‐Hai Yan | Lu-Chan Gong | Shuai You | Jun Wang
Source: Biomass Conversion and Biorefinery (article, 2023-02-18)
Field: Chemistry — Spectroscopy

High-purity tri-alpha-linolenin isolation from silkworm pupae oil using sequential simulated moving bed chromatography Column chromatography ; Chromatography ; Yield (engineering) ; Chemistry ; Diffusion ; Extraction (chemistry) ; Mass transfer ; Elution ; Acetic acid ; Analytical Chemistry (journal) ; Materials science ; Organic chemistry ; Thermodynamics Analytical Chemistry and Chromatography ; Protein purification and stability ; Viral Infectious Diseases and Gene Expression in Insects
Authors: Ana Paula Capêto | João Azevedo‐Silva | Sérgio Sousa | Manuela Pintado | Ana S. Guimarães | Ana Oliveira
Source: International Journal of Molecular Sciences (article, 2023-02-23)
Field: Materials Science — Biomaterials

Synthesis of Bio-Based Polyester from Microbial Lipidic Residue Intended for Biomedical Application In the last decade, selectively tuned bio-based polyesters have been increasingly used for their clinical potential in several biomedical applications, such as tissue engineering, wound healing, and drug delivery. With a biomedical application in mind, a flexible polyester was produced by melt polycondensation using the microbial oil residue collected after the distillation of β-farnesene (FDR) produced industrially by genetically modified yeast, <i>Saccharomyces cerevisiae.</i> After characterization, the polyester exhibited elongation up to 150% and presented <i>T<sub>g</sub></i> of -51.2 °C and <i>T<sub>m</sub></i> of 169.8 °C. In vitro degradation revealed a mass loss of about 87% after storage in PBS solution for 11 weeks under accelerated conditions (40 °C, RH = 75%). The water contact angle revealed a hydrophilic character, and biocompatibility with skin cells was demonstrated. 3D and 2D scaffolds were produced by salt-leaching, and a controlled release study at 30 °C was performed with Rhodamine B base (RBB, 3D) and curcumin (CRC, 2D), showing a diffusion-controlled mechanism with about 29.3% of RBB released after 48 h and 50.4% of CRC after 7 h. This polymer offers a sustainable and eco-friendly alternative for the potential use of the controlled release of active principles for wound dressing applications. Polyester ; Biocompatibility ; Leaching (pedology) ; Drug delivery ; Chemistry ; Materials science ; Organic chemistry ; Biology biodegradable polymer synthesis and properties ; Polymer composites and self-healing ; Electrospun Nanofibers in Biomedical Applications
Authors: Chironjit Kumar Shaha | Bithy Sarker | Shurid Kishore Mahalanobish | Md. Sharif Hossain | Subarna Karmaker | Tapan Saha
Source: ACS Omega (article, 2023-10-24)
Field: Materials Science — Materials Chemistry

Kinetics, Equilibrium, and Thermodynamics for Conjugation of Chitosan with Insulin-Mimetic [<i>meso</i>-Tetrakis(4-sulfonatophenyl)porphyrinato]oxovanadate(IV)(4−) in an Aqueous Solution This study investigated the conjugation of chitosan with the insulin-mimetic [<i>meso</i>-tetrakis(4-sulfonatophenyl)porphyrinato]oxovanadate(IV)(4-), VO(tpps), in an aqueous medium as a function of conjugation time, VO(tpps) concentrations, and temperatures. To validate the synthesis of chitosan-VO(tpps) conjugate, UV-visible and Fourier transform infrared spectrophotometric techniques were utilized. Conjugate formation is ascribed to the electrostatic interaction between the NH<sub>3</sub><sup>+</sup> units of chitosan and the SO<sub>3</sub><sup>-</sup> units of VO(tpps). Chitosan enhances the stability of VO(tpps) in an aqueous medium (pH 2.5). VO(tpps) conjugation with chitosan was best explained by pseudo-second-order kinetic and Langmuir isotherm models based on kinetic and isotherm studies. The Langmuir equation determined that the maximal ability of VO(tpps) conjugated with each gram of chitosan was 39.22 μmol at a solution temperature of 45 °C. Activation energy and thermodynamic studies (<i>E</i><sub>a</sub>: 8.78 kJ/mol, Δ<i>G</i>: -24.52 to -27.55 kJ/mol, Δ<i>S</i>: 204.22 J/(mol K), and Δ<i>H</i>: 37.30 kJ/mol) reveal that conjugation is endothermic and physical in nature. The discharge of VO(tpps) from conjugate was analyzed in freshly prepared 0.1 mol/L phosphate buffer (pH 7.4) at 37 °C. The release of VO(tpps) from the conjugate is a two-phase process best explained by the Higuchi model, according to a kinetic analysis of the release data. Taking into consideration all experimental findings, it is proposed that chitosan can be used to formulate both solid and liquid insulin-mimetic chitosan-VO(tpps) conjugates. Chemistry ; Chitosan ; Aqueous solution ; Conjugate ; Endothermic process ; Kinetics ; Conjugated system ; Langmuir adsorption model ; Nuclear chemistry ; Analytical Chemistry (journal) ; Physical chemistry ; Chromatography ; Organic chemistry ; Adsorption ; Polymer Porphyrin and Phthalocyanine Chemistry ; Surfactants and Colloidal Systems ; Electrochemical Analysis and Applications
Authors: Philipp Aldo Wieser | David Moser | Bernhard Gollas | Heinz Amenitsch
Source: ACS Applied Materials & Interfaces (article, 2023-09-28)
Field: Materials Science — Materials Chemistry

Monitoring of Pore Orientation by <i>in Operando</i> Grazing Incidence Small-Angle X-ray Scattering during Templated Electrodeposition of Mesoporous Pt Films We have used <i>in operando</i> grazing incidence small-angle X-ray scattering (GISAXS) to monitor structural changes during templated electrodeposition of mesoporous platinum films on gold electrodes from a ternary lyotropic liquid crystalline mixture of aqueous hexachloroplatinic acid and the diblock copolymer surfactant Brij56. While the cylindrical micelles of the lyotropic liquid crystal (LLC) in the hexagonal phase have a center-to-center distance of 7.5 nm with a preferential alignment parallel to the electrode surface, the electrodeposited platinum films contain highly ordered mesopores arranged in a 2D hexagonal structure, with a center-to-center distance of about 8.5 nm and a preferential orientation perpendicular to the electrode surface. The progression of structural changes of the LLC template and the deposited mesoporous Pt could be monitored for the first time <i>in operando</i> by GISAXS: within the first 14 s of deposition, a nucleation burst of Pt coincides with a loss of preferential alignment of the LLC. Initially, the morphology of the 2-dimensionally nucleated Pt replicates the Au substrate. During the following 5 to 7 min, the growth morphology of the Pt film changes, and vertically aligned mesopores form. Our results indicate mutual interaction between the species involved in the electrodeposition and the LLC template, leading to a partial loss of horizontal orientation of the LLC during Pt nucleation before vertical rearrangement of the micelles to the electrode surface. The vertically aligned mesopores in the Pt and the possibility to produce freestanding films make these materials interesting in fields such as electrocatalysis, energy harvesting, and nanofluidics. Grazing-incidence small-angle scattering ; Materials science ; Mesoporous material ; Lyotropic ; Nucleation ; Lyotropic liquid crystal ; Small-angle X-ray scattering ; Platinum ; Chemical engineering ; Scattering ; Electrode ; Crystallography ; Nanotechnology ; Liquid crystal ; Small-angle neutron scattering ; Optics ; Neutron scattering ; Catalysis ; Organic chemistry ; Physical chemistry ; Chemistry ; Optoelectronics Mesoporous Materials and Catalysis ; Surfactants and Colloidal Systems ; Electrochemical Analysis and Applications
Authors: Haifa E. Alfassam | Menna-Tullah Ashraf | Sarah I. Othman | Maha A. Al-Waili | Ahmed A. Allam | Mostafa R. Abukhadra
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Biomaterials

Characterization of cellulose-functionalized phillipsite biocomposite as an enhanced carrier of oxaliplatin drug during the treatment of colorectal cancer: loading, release, and cytotoxicity Natural phillipsite (N.Ph) was hybridized with cellulose fibers to produce a safe biocomposite (CF/N.Ph) as an enhanced delivery structure of traditional oxaliplatin (OXPN) chemotherapy during the treatment stages of colorectal cancer cells. The requirements of CF/N.Ph as a carrier for OXPN were followed based on the loading, release, and cytotoxicity compared to N.Ph. CF/N.Ph composite exhibits a notably higher OXPN encapsulation capacity (311.03 mg g<sup>-1</sup>) than the N.Ph phase (79.6 mg g<sup>-1</sup>). The OXPN encapsulation processes into CF/N.Ph display the isotherm behavior of the Freundlich model (<i>R</i><sup>2</sup> = 0.99) and the kinetic assumptions of pseudo-first order kinetic (<i>R</i><sup>2</sup> > 0.95). The steric studies reflect a strong increment in the quantities of the free sites after the cellulose hybridization steps (Nm = 100.01 mg g<sup>-1</sup>) compared to pure N.Ph (Nm = 27.94 mg g<sup>-1</sup>). Additionally, the capacity of each site was enhanced to be loaded by 4 OXPN molecules (<i>n</i> = 3.11) compared to 3 by N.Ph (<i>n</i> = 2.85) in a vertical orientation. The OXPN encapsulation energy into CF/N.Ph (<40 kJ mol<sup>-1</sup>) reflects physical encapsulation reactions involving electrostatic attraction, van der Waals forces, and hydrogen bonding. The OXPN release profiles of CF/N.Ph exhibit slow and controlled properties for about 150 h either at pH 5.5 or at pH 7.4. The release kinetics and diffusion exponent (>0.45) signify non-Fickian transport and a complex erosion/diffusion release mechanism. The free CF/N.Ph particles display a considerable cytotoxic effect on HCT-116 cancer cells (46.91% cell viability), and its OXPN-loaded product shows a strong cytotoxic effect (3.14% cell viability). Biocomposite ; Oxaliplatin ; Cytotoxicity ; Chemistry ; Drug ; Colorectal cancer ; Characterization (materials science) ; Cellulose ; Materials science ; Nuclear chemistry ; Pharmacology ; Nanotechnology ; Cancer ; Organic chemistry ; Medicine ; Biochemistry ; In vitro ; Composite material ; Internal medicine ; Composite number Nanoparticle-Based Drug Delivery ; biodegradable polymer synthesis and properties ; Drug Solubulity and Delivery Systems
Authors: Aleksandra Golubeva | Piya Roychoudhury | Przemysław Dąbek | Jagoda Pałczyńska | Oleksandra Pryshchepa | Piotr Piszczek | Paweł Pomastowski | Michał Gloc | Renata Dobrucka | Agnieszka Feliczak‐Guzik | Izabela Nowak | Krzysztof J. Kurzydłowski | Bogusław Buszewski | Andrzej Witkowski
Source: Scientific Reports (article, 2023-06-06)
Field: Materials Science — Biomaterials

A novel effective bio-originated methylene blue adsorbent: the porous biosilica from three marine diatom strains of Nanofrustulum spp. (Bacillariophyta) In the present paper, for the first time the ability of the porous biosilica originated from three marine diatom strains of 'Nanofrustulum spp.' viz. N. wachnickianum (SZCZCH193), N. shiloi (SZCZM1342), N. cf. shiloi (SZCZP1809), to eliminate MB from aqueous solutions was investigated. The highest biomass was achieved under silicate enrichment for N. wachnickianum and N. shiloi (0.98 g L<sup>-1</sup> DW and 0.93 g L<sup>-1</sup> DW respectively), and under 15 °C for N. cf. shiloi (2.2 g L<sup>-1</sup> DW). The siliceous skeletons of the strains were purified with hydrogen peroxide and characterized by SEM, EDS, the N<sub>2</sub> adsorption/desorption, XRD, TGA, and ATR-FTIR. The porous biosilica (20 mg DW) obtained from the strains i.e. SZCZCH193, SZCZM1342, SZCZP1809, showed efficiency in 77.6%, 96.8%, and 98.1% of 14 mg L<sup>-1</sup> MB removal under pH 7 for 180 min, and the maximum adsorption capacity was calculated as 8.39, 19.02, and 15.17 mg g<sup>-1</sup>, respectively. Additionally, it was possible to increase the MB removal efficiency in alkaline (pH = 11) conditions up to 99.08% for SZCZP1809 after 120 min. Modelling revealed that the adsorption of MB follows Pseudo-first order, Bangham's pore diffusion and Sips isotherm models. Adsorption ; Methylene blue ; Aqueous solution ; Hydrogen peroxide ; Nuclear chemistry ; Desorption ; Diatom ; Fourier transform infrared spectroscopy ; Chemistry ; Chromatography ; Biology ; Botany ; Chemical engineering ; Biochemistry ; Organic chemistry Diatoms and Algae Research ; Adsorption and biosorption for pollutant removal ; Analytical chemistry methods development
Authors: Daoming Feng | Caifen Wang | Yan Liu | Abid Naeem | Qin Zheng | Ming Yang | Jiwen Zhang | Li Wu | Tao Guo
Source: Journal of Oleo Science (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Interactions of Essential Oil Components to Their Payloads in Supramolecular Particulate Carriers of Cyclodextrin Metal-Organic Frameworks Essential oil (EO) is widely used in the pharmaceutical, cosmetic, agriculture, and food industries because of its aromatic, antioxidant, and antibacterial properties. However, the weak interactions caused by small contact area with various substrates pose significant challenges to experimental detection and molecular simulation. In this study, the main components and contents of compound essential oil (CEO) were determined by gas chromatography-mass spectrometry (GC-MS) and gas chromatography (GC), respectively. As a result, 11 components were screened out from CEO and their contents were measured. And synthetic essential oil (SEO) was deployed as a simplified CEO model for subsequent research according to the above result. In addition, a porous cyclodextrin metal-organic framework (CD-MOF) was used to load SEO, and the detailed process of experimental determination and molecular simulation prediction of the content of volatile oil components in CD-MOF was shown. The results of experiments and molecular simulations have consistently proved that CD-MOF had a selective absorption effect on SEO components. Furthermore, the interaction mechanism and release characteristics of these components in CD-MOF were investigated. The results of the release kinetics analysis provided references for the identification of the diffusion type of each component. In conclusion, the strategies established in this article provide ideas for the experimental detection and molecular simulation of multi-component competitive existence in carriers under weak interactions. Supramolecular chemistry ; Essential oil ; Chemistry ; Cyclodextrin ; Mass spectrometry ; Metal-organic framework ; Diffusion ; Porosity ; Gas chromatography ; Component (thermodynamics) ; Kinetics ; Chemical engineering ; Molecule ; Chromatography ; Organic chemistry ; Adsorption ; Thermodynamics Metal-Organic Frameworks: Synthesis and Applications ; Advanced Chemical Sensor Technologies