jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Volker Blüm | Mariana Rossi | Sebastian Kokott | Matthias Scheffler
Source: arXiv (Cornell University) (preprint, 2022-08-25)
Field: Materials Science — Materials Chemistry

The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities for all-electron electronic-structure calculations and ab initio molecular dynamics. It also connects to workflows for multi-scale and artificial intelligence modeling. Ab initio ; Workflow ; Atomic orbital ; Code (set theory) ; Computer science ; Atom (system on chip) ; Computational science ; Electron ; Software ; Physics ; Quantum mechanics ; Parallel computing ; Programming language Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Chemical Physics Studies
Authors: Zhiling Zhao | Si Wu | Eunkyoung Kim | Chen‐Yu Chen | John R. Rzasa | Xiaowen Shi | William E. Bentley | Gregory F. Payne
Source: ACS Applied Electronic Materials (article, 2022-05-12)
Field: Chemistry — Electrochemistry

System-Level Network Analysis of a Catechol Component for Redox Bioelectronics Redox is a ubiquitous biological signaling modality that is providing opportunities for bioelectronics. Various experimental studies have demonstrated that catechols offer unique molecular electronic properties for redox-based bioelectronics because catechols can confer redox activity without conductivity. Here, we fabricated a catechol-containing hydrogel film at an electrode surface and characterized this film using dynamic spectroelectrochemical measurements and physics-based modeling (i.e., reaction–diffusion modeling). We show that (i) the flow of electrons through the catechol film involves a redox reaction network; (ii) the redox-state switching of the catechol node is gated by diffusible electron carriers (i.e., mediators) and synchronized to electron transfer at the electrode; and (iii) a physics-based reaction–diffusion model can be abstracted into readily measurable metrics that can be used to characterize the response characteristics of more complex experimental systems (i.e., systems that cannot be described from first principles). Finally, we performed a simple perturbation analysis to illustrate how theory can guide the selection of metrics capable of detecting interactions between the catechol-coated electrode and bio-relevant nodes of a redox interactome (i.e., metrics that are sensitive to redox network topology). Overall, this work provides a unifying framework to understand catechol-based electrode coatings and suggests how theory can guide the selection of metrics for data-driven analysis in emerging applications in redox bioelectronics. Bioelectronics ; Redox ; Catechol ; Nanotechnology ; Materials science ; Electron transfer ; Electrode ; Electrochemistry ; Chemistry ; Biosensor ; Inorganic chemistry ; Physical chemistry ; Organic chemistry Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Conducting polymers and applications
Authors: Russell Miller | Ján Šefčı́k | Leo Lue
Source: Crystal Growth & Design (article, 2022-03-14)
Field: Materials Science — Materials Chemistry

Modeling Diffusive Mixing in Antisolvent Crystallization Diffusion controls local concentration profiles at interfaces between segregated fluid elements during mixing processes. This is important for antisolvent crystallization, where it is intuitively argued that local concentration profiles at interfaces between solution and antisolvent fluid elements can result in significant supersaturation overshoots over and above that at the final mixture composition, leading to poorly controlled nucleation. Previous work on modeling diffusive mixing in antisolvent crystallization has relied on Fickian diffusion, where concentration gradients are the driving force for diffusion. This predicts large overshoots in the supersaturation at interfaces between solution and antisolvent, as is often intuitively expected. However, chemical potential gradients provide a more physically realistic driving force for diffusion, and in highly nonideal solutions, such as those in antisolvent crystallization, this leads to nonintuitive behavior. In particular, as solute diffusion toward antisolvent is severely hindered, it can diffuse against its concentration gradient away from antisolvent. We apply thermodynamically consistent diffusion model based on the multicomponent Maxwell-Stefan formulation to examine diffusive mixing in a nonideal antisolvent crystallization system. Large supersaturation overshoots above that at the final mixture composition are not found when a thermodynamically consistent approach is used, demonstrating that these overshoots are modeling artifacts and are not expected to be present in physical systems. In addition, for certain conditions, localized liquid-liquid spinodal demixing is predicted to occur during the diffusive mixing process, even when the final mixture composition is outside the liquid-liquid phase separation region. Intermittent spinodal demixing driven by diffusive mixing may provide a novel explanation for differences of nucleation behaviors among various antisolvents. Crystallization ; Mixing (physics) ; Materials science ; Chemistry ; Thermodynamics ; Crystallography ; Chemical physics ; Chemical engineering ; Physics ; Engineering Crystallization and Solubility Studies ; Field-Flow Fractionation Techniques ; Chemical and Physical Properties in Aqueous Solutions
Authors: Mohammed-El Amine Benchaabane | Gabriel Trierweiler Gonçalves | Emily Bloch | Jean‐Louis Paillaud | T. Jean Daou | Sandrine Bourrelly | Gérald Chaplais | Philip L. Llewellyn
Source: Microporous and Mesoporous Materials (article, 2022-09-16)
Field: Chemistry — Inorganic Chemistry

An initial evaluation of the thermodynamic or kinetic separation performance of cation-exchanged LTA zeolites for mixtures of propane and propylene Adsorption ; Chemistry ; Zeolite ; Propane ; Air separation ; Physical chemistry ; Analytical Chemistry (journal) ; Thermodynamics ; Chromatography ; Organic chemistry ; Catalysis Zeolite Catalysis and Synthesis ; Membrane Separation and Gas Transport ; Carbon Dioxide Capture Technologies
Authors: Ruby Bello | Elena Rodríguez‐Aguado | Victoria A. Smith | Dmitry Grachev | Enrique Rodrı́guez-Castellón | Svetlana Bashkova
Source: Nanomaterials (article, 2022-05-10)
Field: Chemistry — Organic Chemistry

Ni-Doped Ordered Nanoporous Carbon Prepared from Chestnut Wood Tannins for the Removal and Photocatalytic Degradation of Methylene Blue In this work, Ni-doped ordered nanoporous carbon was prepared by a simple and green one-pot solvent evaporation induced self-assembly process, where chestnut wood tannins were used as a precursor, Pluronic<sup>®</sup> F-127 as a soft template, and Ni<sup>2+</sup> as a crosslinking agent and catalytic component. The prepared carbon exhibited a 2D hexagonally ordered nanorod array mesoporous structure with an average pore diameter of ~5 nm. Nickel was found to be present on the surface of nanoporous carbon in the form of nickel oxide, nickel hydroxide, and metallic nickel. Nickel nanoparticles, with an average size of 13.1 nm, were well dispersed on the carbon surface. The synthesized carbon was then tested for the removal of methylene blue under different conditions. It was found that the amount of methylene blue removed increased with increasing pH and concentration of carbon but decreased with increasing concentration of methylene blue. Furthermore, photocatalytic tests carried out under visible light illumination showed that purple light had the greatest effect on the methylene blue adsorption/degradation, with the maximum percent degradation achieved at ~4 h illumination time, and that the percent degradation at lower concentrations of methylene blue was much higher than that at higher concentrations. The adsorption/degradation process exhibited pseudo second-order kinetics and strong initial adsorption, and the prepared carbon showed high magnetic properties and good recyclability. Methylene blue ; Photocatalysis ; Materials science ; Adsorption ; Carbon fibers ; Nickel ; Nanoporous ; Mesoporous material ; Nuclear chemistry ; Degradation (telecommunications) ; Catalysis ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Organic chemistry ; Nanotechnology ; Composite material ; Composite number ; Metallurgy Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Supercapacitor Materials and Fabrication
Authors: Yahia H. Ahmad | Aymen S. Abu Hatab | Assem T. Mohamed | Mohammed bin Saif Al-Kuwari | Amina S. Aljaber | Siham Y. Al-Qaradawi
Source: Nanomaterials (article, 2022-06-15)
Field: Chemistry — Organic Chemistry

Microwave-Assisted Solvothermal Synthesis of Mo-Doped TiO2 with Exceptional Textural Properties and Superior Adsorption Kinetics Assigned to their outstanding physicochemical properties, TiO<sub>2</sub>-based materials have been studied in various applications. Herein, TiO<sub>2</sub> doped with different Mo contents (Mo-TiO<sub>2</sub>) was synthesized via a microwave-assisted solvothermal approach. This was achieved using titanium (IV) butoxide and molybdenum (III) chloride as a precursor and dodecylamine as a surface directing agent. The uniform effective heating delivered by microwave heating reduced the reaction time to less than 30 min, representing several orders of magnitude lower than conventional heating methods. The average particle size ranged between 9.7 and 27.5 nm and it decreased with increasing the Mo content. Furthermore, Mo-TiO<sub>2</sub> revealed mesoporous architectures with a high surface area ranging between 170 and 260 m<sup>2</sup> g<sup>-1</sup>, which is superior compared to previously reported Mo-doped TiO<sub>2</sub>. The performance of Mo-TiO<sub>2</sub> was evaluated towards the adsorption of Rhodamine B (RhB). In contrast to TiO<sub>2</sub>, which revealed negligible adsorption for RhB, Mo-doped samples depicted rapid adsorption for RhB, with a rate that increased with the increase in Mo content. Additionally, Mo-TiO<sub>2</sub> expressed enhanced adsorption kinetics for RhB compared to state-of-the-art adsorbents. The introduced synthesis procedure holds a grand promise for the versatile synthesis of metal-doped TiO<sub>2</sub> nanostructures with outstanding physicochemical properties. Kinetics ; Materials science ; Adsorption ; Doping ; Solvothermal synthesis ; Chemical engineering ; Microwave ; Nanotechnology ; Chemistry ; Physical chemistry ; Optoelectronics ; Computer science Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies
Authors: Seyyedeh Fatemeh Hoseini chehreghani | Parviz Aberoomand Azar | Maryam Shekarchi | Bahram Daraei
Source: Frontiers in Chemistry (article, 2022-10-14)
Field: Chemistry — Analytical Chemistry

Synthesis, evaluation of drug delivery potential, and the quantum chemical investigation on a molecular imprinted polymer for quetiapine antipsychotic; a joint experimental and density functional theory study In this project, the quetiapine drug was used as the template for synthesis of a molecular imprinted polymer (MIP). The polymerization approach for preparation of this composite was precipitation, where methacrylic acid (MAA), ethylene glycol dimethacrylate (EGDMA), and 2,2-azobisissobutyronitrile (AIBN) were used as the functional monomer, the cross-linker, and the initiator, respectively. Scanning electron microscopy (SEM) showed that the diameter of the nanoparticles is about 70 nm. The adsorption rates of quetiapine to the MIP host were evaluated at different pHs, and the results showed that the highest adsorption values were obtained at pH = 7. Moreover, the kinetics of the adsorption process was detected to follow the Langmuir isotherm (R<sup>2</sup> = 0.9926) and the pseudo-second-order kinetics (R<sup>2</sup> = 0.9937). The results confirmed the high capability of the synthesized MIPs as pharmaceutical carriers for quetiapine. Furthermore, the kinetics of the drug release from the MIP follows the Higuchi model at the pHs of 5.8-6.8 and the Korsmeyer-Peppas model at the pHs of 1.2-5. Finally, in light of the density functional theory (DFT)-based quantum chemical descriptors, the polymer-quetiapine drug complex was designed and investigated. The results showed that there is a strong interaction between the host (polymer) and the guest (drug) due to several hydrogen bonds and other intermolecular (polar) interactions. Ethylene glycol dimethacrylate ; Molecularly imprinted polymer ; Methacrylic acid ; Precipitation polymerization ; Adsorption ; Langmuir adsorption model ; Density functional theory ; Chemistry ; Hydrogen bond ; Polymer ; Polymerization ; Quetiapine ; Chemical engineering ; Materials science ; Organic chemistry ; Molecule ; Radical polymerization ; Computational chemistry ; Catalysis ; Selectivity Analytical chemistry methods development ; Lanthanide and Transition Metal Complexes ; Carbon and Quantum Dots Applications
Authors: Ralf Zimmermann | Jérôme F. L. Duval | Carsten Werner | James D. Sterling
Source: Current Opinion in Colloid & Interface Science (article, 2022-03-28)
Field: Chemistry — Physical and Theoretical Chemistry

Quantitative insights into electrostatics and structure of polymer brushes from microslit electrokinetic experiments and advanced modelling of interfacial electrohydrodynamics Electrokinetic phenomena ; Electrohydrodynamics ; Electrostatics ; Polymer ; Nanotechnology ; Chemical physics ; Electrostatic interaction ; Materials science ; Chemistry ; Composite material ; Physical chemistry Electrostatics and Colloid Interactions ; Nanopore and Nanochannel Transport Studies ; Microfluidic and Capillary Electrophoresis Applications
Authors: Zhuze Shao | Shogo Kumagai | Tomohito Kameda | Yuko Saito | Toshiaki Yoshioka
Source: Journal of Material Cycles and Waste Management (article, 2022-12-20)
Field: Materials Science — Biomaterials

Effects of heating rate and temperature on product distribution of poly-lactic acid and poly-3-hydroxybutyrate-co-3-hydroxyhexanoate Abstract In this study, poly-lactic acid (PLA) and poly-3-hydroxybutyrate- co -3-hydroxyhexanoate (PHBH) were pyrolyzed at various temperatures (300, 350, 400, 500, 600, and 700 °C) and heating rates (5, 10, 20, 30, and 40 °C min −1 ) using a pyrolysis–gas chromatograph/mass spectrometer (Py–GC/MS). The results revealed that the main pyrolysis products of PLA were acetaldehyde, lactide (including meso-lactide and d -, l -lactide), and oligomers. Crotonic acid and its oligomers accounted for most of the PHBH pyrolyzates. The pyrolysis temperature significantly correlated with the product distribution, but the heating rate had a small effect on the product distribution. Lactide and crotonic acid were two kinds of high-value chemicals, and their highest yields were obtained at 400 and 600 °C with 29.7 and 72.6 area %, respectively. Secondary reactions could not be neglected at 700 °C, and acetaldehyde and crotonic acid decreased to 65.0 and 69.6 area %, respectively. These results imply that pyrolyzate selectivity can be controlled by temperature management during pyrolysis. Pyrolysis ; Lactic acid ; Acetaldehyde ; Lactide ; Chemistry ; Product distribution ; Polymer ; Nuclear chemistry ; Polymer chemistry ; Organic chemistry ; Ethanol ; Catalysis ; Polymerization biodegradable polymer synthesis and properties ; Polymer crystallization and properties ; Natural Fiber Reinforced Composites
Authors: Houda Douba | Ourida Mohammedi | Benamar Cheknane
Source: Kemija u industriji (article, 2022-09-20)
Field: Materials Science — Materials Chemistry

Adsorption of Rhodamine 6G Dye onto Al-MCM-41 and MCM-41 Mesoporous Materials The present study aimed to evaluate the potential of mesoporous silica MCM-41 and Al-MCM-41 (molar ratio Si/Al = 20) for the removal of Rhodamine 6G (Rh6G) from aqueous solution. The adsorbents were characterised by XRD, FTIR, SEM-EDX, BET, and UV-Raman. Obtained results related to XRD analysis indicated that the MCM-41 structure remained intact after the incorporation of Al species. Kinetic adsorption study showed that the higher removal (88.75 %, 26.62 mg g -1 ) of Rh6G dye was achieved by Al-MCM-41 at 60 min. FTIR analysis showed that hydrogen bonding played the dominant role in the Rh6G removal mechanism, while the pH results showed that electrostatic interaction was also a key factor. This study shows that the prepared mesoporous materials are inexpensive and efficient adsorbents for the removal of cationic dyes. Rhodamine 6G ; Mesoporous material ; Adsorption ; MCM-41 ; Fourier transform infrared spectroscopy ; Cationic polymerization ; Rhodamine B ; Aqueous solution ; Materials science ; Raman spectroscopy ; Mesoporous silica ; Chemical engineering ; Nuclear chemistry ; Inorganic chemistry ; Chemistry ; Molecular sieve ; Organic chemistry ; Molecule ; Catalysis ; Polymer chemistry ; Photocatalysis Mesoporous Materials and Catalysis ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Jingwen Liu | En‐Te Hwu | Jacob Bannow | Holger Grohganz | Thomas Rades
Source: Molecular Pharmaceutics (article, 2022-03-01)
Field: Materials Science — Materials Chemistry

Impact of Molecular Surface Diffusion on the Physical Stability of Co-Amorphous Systems In this study, surface diffusion of l-aspartic acid-carvedilol (ASP-CAR) co-amorphous systems at different ASP concentrations is measured and correlated with their physical stability. ASP-CAR films at ASP concentrations of 1-5% (w/w) were prepared by a newly developed method based on a vacuum compression molding process. Surface diffusion measurements were conducted on these systems based on the surface grating decay method using atomic force microscopy (AFM). The results demonstrate that a small amount of ASP (<i>i.e.</i>, ≤ 5% w/w) in the co-amorphous systems could significantly slow down the grating decay process compared with that of pure amorphous CAR, indicating a reduced surface diffusion of CAR molecules. The decay time gradually increased in co-amorphous systems with increasing ASP concentration from 1 to 5% (w/w), with the longest observed decay time of around 800 h for the 5%ASP-CAR system, which was more than 200 times longer compared to the decay time of pure amorphous CAR (approximately 3 h). A good correlation between the decay constants of the pure amorphous CAR and co-amorphous films at ASP concentrations of 1-5% (w/w) and the physical stability of corresponding amorphous powder samples was found. Overall, this study provides a new method to prepare co-amorphous films for surface property measurements and reveals the impact of surface diffusion on the physical stability of co-amorphous systems. Amorphous solid ; Molecular dynamics ; Diffusion ; Chemical physics ; Chemistry ; Materials science ; Chemical engineering ; Nanotechnology ; Thermodynamics ; Computational chemistry ; Crystallography ; Physics ; Engineering Material Dynamics and Properties ; Crystallization and Solubility Studies ; X-ray Diffraction in Crystallography
Authors: Xin‐Feng Wei | Kai J. Kallio | Richard T. Olsson | Mikael S. Hedenqvist
Source: npj Materials Degradation (article, 2022-08-19)
Field: Materials Science — Polymers and Plastics

Performance of glass fiber reinforced polyamide composites exposed to bioethanol fuel at high temperature Abstract The increasing use of bioethanol fuel, as a promising carbon-neutral alternative to petroleum-based gasoline, has raised concerns on compatibility issues between bioethanol and the polymer components used in the automotive fuel system. Here, the performance of two commercial glass-fiber reinforced polyamide composites (polyamide 12 (PA12) and an aromatic highly-biobased polyamide (polyphthalamide, PPA)) exposed to a mixture of ethanol and gasoline (E25 fuel), was investigated at high temperature (120 °C). The polyamide matrices showed a fast and remarkably high fuel uptake. The sorbed fuel had a strong plasticizing effect on both materials, as revealed by the large decrease in the glass transition temperature and a 60% decrease in stiffness and strength. The PPA, however, sustained degradation better than the PA12, which experienced swelling-induced surface cracking and oxidation-induced embrittlement. The results suggest that care should be taken when using polyamide composites in ethanol-based fuel applications at this high temperature level. Polyamide ; Materials science ; Composite material ; Gasoline ; Glass fiber ; Glass transition ; Raw material ; Polymer ; Chemistry ; Organic chemistry Natural Fiber Reinforced Composites ; Polymer crystallization and properties ; biodegradable polymer synthesis and properties
Authors: Naresh C. Osti | Xiaobo Lin | Wei Zhao | Xuehang Wang | Chaofan Chen | Yu Gao | Takeshi Torita | А. И. Колесников | Peter T. Cummings | Yury Gogotsi | Eugene Mamontov
Source: 2D Materials (article, 2022-12-19)
Field: Materials Science — Materials Chemistry

Maximizing ion dynamics and electrochemical performance of ionic liquid-acetonitrile electrolyte in Ti<sub>3</sub>C<sub>2</sub>T<i> <sub>x</sub> </i> MXene Abstract Modification of the structure and morphology of MXene electrodes and the formulation of the electrolytes used in their supercapacitor configurations are significant factors affecting the performance of electrochemical devices. In this study, we investigated the electrochemical performance and ion dynamics of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [EmimTFSI], ionic liquid in the presence of acetonitrile (ACN) at different concentrations in Ti 3 C 2 T x MXene supercapacitor. We found an optimum concentration of ACN, at which more cations from the ionic liquid attach to the MXene electrode surface, providing higher electrochemical performance. This higher capacitance is also associated with increased microscopic dynamics of the cation away from the pore wall. These findings give a guideline to optimize the performance of MXene-based supercapacitors using organic solvents-ionic liquid-based electrolyte systems. Ionic liquid ; Electrolyte ; Supercapacitor ; Acetonitrile ; Electrochemistry ; Materials science ; Electrode ; Ion ; Imide ; Inorganic chemistry ; Capacitance ; Ionic bonding ; Chemical engineering ; Analytical Chemistry (journal) ; Chemistry ; Physical chemistry ; Chromatography ; Organic chemistry ; Polymer chemistry ; Catalysis MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Advanced Memory and Neural Computing