jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sabaithip Tungkamani | Saowaluk Intarasiri | Wassachol Sumarasingha | Tanakorn Ratana | Monrudee Phongaksorn
Source: Molecules (article, 2024-06-12)
Field: Materials Science — Materials Chemistry

Enhancement of Ni-NiO-CeO2 Interaction on Ni–CeO2/Al2O3-MgO Catalyst by Ammonia Vapor Diffusion Impregnation for CO2 Reforming of CH4 Ni-based catalysts have been widely used for the CO<sub>2</sub> reforming of methane (CRM) process, but deactivation is their main problem. This study created an alternative electronic Ni-NiO-CeO<sub>2</sub> interaction on the surface of 5 wt% Ni-5 wt% CeO<sub>2</sub>/Al<sub>2</sub>O<sub>3</sub>-MgO (5Ni5Ce(xh)/MA) catalysts to enhance catalytic potential simultaneously with coke resistance for the CRM process. The Ni-NiO-CeO<sub>2</sub> network was developed on Al<sub>2</sub>O<sub>3</sub>-MgO through layered double hydroxide synthesis via our ammonia vapor diffusion impregnation method. The physical properties of the fresh catalysts were analyzed employing FESEM, N<sub>2</sub> physisorption, and XRD. The chemical properties on the catalyst surface were analyzed employing H<sub>2</sub>-TPR, XPS, H<sub>2</sub>-TPD, CO<sub>2</sub>-TPD, and O<sub>2</sub>-TPD. The CRM performances of reduced catalysts were evaluated at 600 °C under ambient pressure. Carbon deposits on spent catalysts were determined quantitatively and qualitatively by TPO, FESEM, and XRD. Compared to 5 wt% Ni-5 wt% CeO<sub>2</sub>/Al<sub>2</sub>O<sub>3</sub>-MgO prepared by the traditional impregnation method, the electronic interaction of the Ni-NiO-CeO<sub>2</sub> network with the Al<sub>2</sub>O<sub>3</sub>-MgO support was constructed along the time of ammonia diffusion treatment. The electronic interaction in the Ni-NiO-CeO<sub>2</sub> nanostructure of the treated catalyst develops surface hydroxyl sites with an efficient pathway of OH* and O* transfer that improves catalytic activities and coke oxidation. Non-blocking I/O ; Catalysis ; Physisorption ; Ammonia ; Coke ; X-ray photoelectron spectroscopy ; Materials science ; Diffusion ; Chemical engineering ; Methane ; Hydroxide ; Inorganic chemistry ; Sulfidation ; Chemistry ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Hydrodesulfurization Studies
Authors: Xingpeng Liu | Yiming Peng | Fabi Zhang | Tangyou Sun | Ying Peng | Wen Lei | Haiou Li
Source: Scientific Reports (article, 2024-10-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhanced performance of flexible BiFeO3 ferroelectric memory with Mica substrate via SrTiO3 buffer layer BiFeO<sub>3</sub> (BFO) application in flexible wearable devices is garnering interest because of its unique ferroelectric and magnetic properties. However, the integration of high-quality BFO films onto flexible substrates presents significant technical challenges. Here, we successfully fabricated high-quality BFO films on mica substrates by using pulsed laser deposition, and report the fatigue characteristics of BFO films on flexible substrates for the first time. The results demonstrated that, after 10<sup>8</sup> bipolar switching cycles, the polarization only degraded by 0.28%, indicating superior fatigue characteristics compared to previously reported BFO films. Additionally, the device ferroelectric properties remained largely unchanged, with a bending radius of 3.5 mm. The fabricated flexible Pt/BFO/La<sub>0.65</sub>Sr<sub>0.35</sub>MnO<sub>3</sub>(LSMO)/SrTiO<sub>3</sub>(STO)/mica non-volatile memory devices exhibited mechanical flexibility and fatigue resistance. These findings not only highlight the potential of flexible BFO films for wearable electronic devices and flexible memory devices, they also provide valuable insight for the future development of high-performance flexible ferroelectric materials. Buffer (optical fiber) ; Mica ; Layer (electronics) ; Ferroelectricity ; Substrate (aquarium) ; Materials science ; Computer science ; Optoelectronics ; Nanotechnology ; Composite material ; Biology ; Telecommunications Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Perovskite Materials and Applications
Authors: Bo Liu | Fangyuan Lu | Shidong Zhu | Cuiwei Du | Xiaogang Li
Source: npj Materials Degradation (article, 2024-04-06)
Field: Materials Science — Materials Chemistry

Enhancement resistance to microbiologically influenced stress corrosion of Cu-bearing steel against Bacillus cereus Abstract Microorganisms are notoriously known to cause local corrosion and stress corrosion cracking (SCC), which seriously endangers the materials service safety. Cu can enhance antibacterial function of the material and reduce the vulnerability to hydrogen embrittlement (HE). However, the dilemma of how much Cu content generates the best resistance to microbiological corrosion and SCC arises. Here, we modified the Cu content in pipeline steel to obtain the best antibacterial effect to nitrate reducing bacteria Bacillus cereus and HE resistance. The findings offer a fresh perspective on how to design and prepare a steel that are both resistant to microbiological corrosion and SCC. Bacillus cereus ; Corrosion ; Bearing (navigation) ; Metallurgy ; Materials science ; Stress (linguistics) ; Cereus ; Bacteria ; Biology ; Geography Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; High-Temperature Coating Behaviors
Authors: Stefania-Claudia Jitaru | Andra-Cristina Enache | Corneliu Cojocaru | Gabi Drochioiu | Brîndușa Alina Petre | Vasile Robert Grădinaru
Source: Gels (article, 2024-01-23)
Field: Materials Science — Biomaterials

Self-Assembly of a Novel Pentapeptide into Hydrogelated Dendritic Architecture: Synthesis, Properties, Molecular Docking and Prospective Applications Currently, ultrashort oligopeptides consisting of fewer than eight amino acids represent a cutting-edge frontier in materials science, particularly in the realm of hydrogel formation. By employing solid-phase synthesis with the Fmoc/tBu approach, a novel pentapeptide, FEYNF-NH<sub>2</sub>, was designed, inspired by a previously studied sequence chosen from hen egg-white lysozyme (FESNF-NH<sub>2</sub>). Qualitative peptide analysis was based on reverse-phase high performance liquid chromatography (RP-HPLC), while further purification was accomplished using solid-phase extraction (SPE). Exact molecular ion confirmation was achieved by matrix-assisted laser desorption-ionization mass spectrometry (MALDI-ToF MS) using two different matrices (HCCA and DHB). Additionally, the molecular ion of interest was subjected to tandem mass spectrometry (MS/MS) employing collision-induced dissociation (CID) to confirm the synthesized peptide structure. A combination of research techniques, including Fourier-transform infrared spectroscopy (FTIR), fluorescence analysis, transmission electron microscopy, polarized light microscopy, and Congo red staining assay, were carefully employed to glean valuable insights into the self-assembly phenomena and gelation process of the modified FEYNF-NH<sub>2</sub> peptide. Furthermore, molecular docking simulations were conducted to deepen our understanding of the mechanisms underlying the pentapeptide's supramolecular assembly formation and intermolecular interactions. Our study provides potential insights into amyloid research and proposes a novel peptide for advancements in materials science. In this regard, in silico studies were performed to explore the FEYNF peptide's ability to form polyplexes. Pentapeptide repeat ; Chemistry ; Combinatorial chemistry ; Supramolecular chemistry ; Tandem mass spectrometry ; Mass spectrometry ; Peptide ; Chromatography ; Molecule ; Organic chemistry ; Biochemistry Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Antimicrobial Peptides and Activities
Authors: Arwa Alharbi | Adel I. Alalawy | Shaker T. Alsharif | Alaa M. Alqahtani | Ali Hamzah Alessa | Mansoor Alsahag | Ali Alisaac | Nashwa M. El‐Metwaly
Source: Heliyon (article, 2024-10-01)
Field: Chemistry — Organic Chemistry

Molecular modelling and antimicrobial activity of newly synthesized benzothiazolo[3,2-a]pyrimidine clubbed thiazole derivatives A series of benzothiazolopyrimidine-thiazole conjugates <b>7</b>, <b>8</b>, and <b>9</b> were produced through the reactions of 8-acetylbenzothiazolopyrimidine-thiosemicarbazone compound <b>6</b> with chloroacetone, (un)substituted phenacyl chlorides, and ethyl chloroacetate, respectively. Based on DFT study, the synthesized conjugates had a twisted shape, except for the parent benzothiazolopyrimidine <b>5</b> and its thiosemicarbazone compound <b>6</b>, which were flat. The study of FMO's also showed that the substituted thiazole derivatives <b>7</b> and <b>8a-c</b> have equivalent configurations of HOMO and LUMO, as well as exhibiting the least FMO's gap (ΔE<sub>H-L</sub>). The antimicrobic activeness of the constructed derivatives has been assessed against the two Gram's types of bacteria and fungi using the broth microdilution method. The benzothiazolopyrimidine-thiazole conjugate <b>8c</b> exhibited the strongest inhibition towards Gram-negative <i>E. coli</i> (MIC <29 μg/mL), while a valuable performance was observed towards <i>S. typhimurium</i> (MIC <132 μg/mL). Also, it displayed broad-spectrum activity with the least MIC <i>versus C. albicans</i> fungi (<207 μg/mL). In contrast, the conjugate <b>8b</b> demonstrated selective efficacy against Gram + ve <i>S. aureus</i> and <i>B. subtilis</i> bacteria (MIC <40 and < 47 μg/mL, respectively). Besides, molecular docking of these benzothiazolopyrimidine derivatives with the PDB: 2XCT protein carried out to discover their binding types, RMSD, binding scores, and interactions pocket for each derivative, including a drug reference. Furthermore, their physicochemical-pharmacokinetic profile has estimated <i>via</i> the SwissADME prediction. The data indicated that derivative <b>5</b> demonstrated constructive pharmacokinetics (M. Wt. 269.28), lipophilicity (Log Po/w = 1.45), and TPSA = 103.47, which foretold high (GI) absorption and good bioavailability = 0.55 without interrupting Lipinski's rules. Thiazole ; Antimicrobial ; Pyrimidine ; Chemistry ; Stereochemistry ; Combinatorial chemistry ; Organic chemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Reactions of Organic Compounds
Authors: Vinson Liao | Tristan Myers | Arthi Jayaraman
Source: Soft Matter (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

A computational method for rapid analysis polymer structure and inverse design strategy (RAPSIDY) Tailoring polymers for target applications often involves selecting candidates from a large design parameter space including polymer chemistry, molar mass, sequence, and architecture, and linking each candidate to their assembled structures and in turn their properties. To accelerate this process, there is a critical need for inverse design of polymers and fast exploration of the structures they can form. This need has been particularly challenging to fulfill due to the multiple length scales and time scales of structural arrangements found in polymers that together give rise to the materials' properties. In this work, we tackle this challenge by introducing a computational framework called RAPSIDY - Rapid Analysis of Polymer Structure and Inverse Design strategY. RAPSIDY enables inverse design of polymers by accelerating the evaluation of stability of multiscale structure for any given polymer design (sequence, composition, length). We use molecular dynamics simulations as the base method and apply a guiding potential to initialize polymers chains of a selected design within target morphologies. After initialization, the guiding potential is turned off, and we allow the chains and structure to relax. By evaluating similarity between the target morphology and the relaxed morphology for that polymer design, we can screen many polymer designs in a highly parallelized manner to rank designs that are likely to remain in that target morphology. We demonstrate how this method works using an example of a symmetric, linear pentablock, A<sub><i>x</i></sub>B<sub><i>y</i></sub>A<sub><i>z</i></sub>B<sub><i>y</i></sub>A<sub><i>x</i></sub>, copolymer system for which we determine polymer sequences that exhibit stable double gyroid morphology. Rather than trying to identify the global free-energy minimum morphology for a specific polymer design, we aim to identify candidates of polymer design parameter space that are more stable in the desired morphology than others. Our approach reduces computational costs for design parameter exploration by up to two orders-of-magnitude compared to traditional MD methods, thus accelerating design and engineering of novel polymer materials for target applications. Polymer ; Sequence (biology) ; Inverse ; Molar mass ; Space (punctuation) ; Materials science ; Nanotechnology ; Computer science ; Biological system ; Chemistry ; Mathematics ; Composite material ; Geometry Advanced Polymer Synthesis and Characterization
Authors: Moisés Jiménez-Martínez | Jorge Jiménez-Armendáriz | Isaac Chaírez | Mariel Alfaro-Ponce
Source: International Journal of Sustainable Engineering (article, 2024-02-20)
Field: Materials Science — Materials Chemistry

Long short-term memory based modeling of heat treatment and trigger mechanism effect on thin-walled aluminum 6063 T5 for crashworthiness Vehicle safety relies on the capacity of vehicle systems to decrease the likelihood of biomechanical injuries to both vehicle occupants and pedestrians. This can take the form of active or passive measures applied to the materials and their geometry in the event of an impact. Nevertheless, due to the nonlinear behaviour of materials and deformation, a distinct collapse process emerges that requires analysis; this analysis can be virtual or through experimental tests. While observed performance can be ascertained through experimental designs, executing such a design for every parameter combination can be time-consuming and costly. This study employs a Long Short-Term Memory (LSTM) to predict the energy absorbed and crushing force of thin-walled aluminium 6063 T5 tubes subject to different collapse triggers and heat treatments. The LSTM model is constructed using experimental data derived from experiments that consider trigger shape, area, trigger position, furnace duration, cooling temperature, and heat treatment soaking method. The LSTM model achieved a Root Mean Square Error (RSME) of 0.56 and 0.0025 for crushing force and energy absorption, respectively. LSTM proves to be a valuable tool for predicting results in nonlinear analysis, particularly in the context of crush behaviour. Also, a comparison of the LSTM and finite element analysis (FEA) predictive performance is presented. Crashworthiness ; Mechanism (biology) ; Term (time) ; Materials science ; Aluminium ; Automotive engineering ; Structural engineering ; Engineering ; Composite material ; Finite element method High-Velocity Impact and Material Behavior ; Cellular and Composite Structures ; Fluid Dynamics Simulations and Interactions
Authors: Minghe Yang | Shujin Cheng | Lei Lü | Zhonghui Han | Jinxing He
Source: PLoS ONE (article, 2024-06-06)
Field: Materials Science — Materials Chemistry

Synergistic stabilization of a menthol Pickering emulsion by zein nanoparticles and starch nanocrystals: Preparation, structural characterization, and functional properties A Pickering emulsion was synergistically stabilised with zein nanoparticles (ZNPs) and starch nanocrystals (SNCs) to prepare it for menthol loading. After response surface optimisation of the emulsion preparation conditions, a Pickering emulsion prepared with a ZNPs:SNCs ratio of 1:1, a particle concentration of 2 wt% and a water:oil ratio of 1:1 provided the highest menthol encapsulation rate of the emulsions tested (83%) with good storage stability within 30 days. We examined the bilayer interface structure of the emulsion by optical microscopy, scanning electron microscopy, and confocal laser scanning microscopy. The results of simulated digestion experiments showed that the release rate of free fatty acid was 75.06 ± 1.23%, which ensured bioavailability. At the same time, the emulsions facilitated the slow release of menthol. Bacteriostatic studies revealed that the Pickering emulsion had a protective effect on menthol, with the most significant inhibitory effects on Escherichia coli and Staphylococcus aureus under the same conditions. Overall, this study proposes a novel approach for the application and development of l-menthol by combining it with Pickering emulsion. Pickering emulsion ; Emulsion ; Menthol ; Chemical engineering ; Materials science ; Starch ; Nanoparticle ; Chemistry ; Nanotechnology ; Organic chemistry Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Food Chemistry and Fat Analysis
Authors: Guillaume Hoffmann | Frédéric Guégan | Vanessa Labet | Laurent Joubert | Henry Chermette | Christophe Morell | Vincent Tognetti
Source: Journal of Computational Chemistry (article, 2024-04-05)
Field: Chemistry — Physical and Theoretical Chemistry

Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns Conceptual density functional theory (CDFT) and the quantum reactivity descriptors stemming from it have proven to be valuable tools for understanding the chemical behavior of molecules. This article is presented as being intrinsically of dual character. In a first part, it briefly reviews, in a deliberately didactical way, the main ensembles in CDFT, while the second half presents two additional ensembles, where the chemical hardness acts as a natural variable, and their respective reactivity descriptors. The evaluation of these reactivity descriptors on common organic chemical reagents are presented and discussed. Reactivity (psychology) ; DECIPHER ; Fukui function ; Density functional theory ; Natural (archaeology) ; Dual (grammatical number) ; Character (mathematics) ; Chemistry ; Computer science ; Computational chemistry ; Biological system ; Mathematics ; Bioinformatics ; Organic chemistry ; Biology Various Chemistry Research Topics ; Molecular spectroscopy and chirality ; Computational Drug Discovery Methods
Authors: Emiliano Isaías Alanís‐Manzano | C. I. León-Pimentel | Laurent Maron | A. Ramı́rez-Solı́s | Humberto Saint-Martı́n
Source: ACS Omega (article, 2024-12-16)
Field: Chemistry — Inorganic Chemistry

Exploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from r<sup>2</sup>SCAN-3c Composite-DFT Born–Oppenheimer Molecular Dynamics Studies Born-Oppenheimer molecular dynamics (BOMD) simulations were performed to investigate the structure and dynamics of the first hydration shells of five trivalent lanthanide ions (Ln<sup>3+</sup>) at room temperature. These ions are relevant in various environments, including the bulk aqueous solution. Despite numerous studies, accurately classifying the molecular geometry of the first hydration sphere remains a challenge. To addres this, a cluster microsolvation approach was employed to study the interaction of Ln<sup>3+</sup> ions (La, Nd, Gd, Er, and Lu) with up to 27 explicit water molecules. Electronic structure calculations were performed with the composite r<sup>2</sup>SCAN-3c method. The results demonstrate that this method offers an optimal balance between precision and computational efficiency. Specifically, it accurately predicts average Ln-O distances (MAE = 0.02 Å) of the first hydration sphere and preferred coordination numbers (CN) for the different lanthanide cations as compared to reported data in bulk. Highly dynamic first hydration shells for the examined Ln<sup>3+</sup> ions were found, with noticeable and rapid rearrangements in their coordination geometries, some of which can be recognized as the tricapped trigonal prism (TTP) and the capped square antiprism (CSAP) for CN = 9, and as the square antiprism (SAP), the bicapped trigonal prism (BTP), and the trigonal dodecahedron (DDH) for CN = 8. However, ca. 70% of the nonacoordinated configurations did not meet the criteria of TTP or CSAP structures. For CN = 8, the percentage of configurations that could not be assigned to SAP, BTP, or DDH was lower, around 30%. The theoretical EXAFS spectra obtained from the BOMD simulations are in good agreement with the experimental data and confirm that model microsolvated environments accurately represent the near-solvation structure of these trivalent rare-earth ions. Moreover, this demonstrates that the faster dynamics of the first hydration shell can be studied separately from the dynamics of water exchange in the bulk aqueous solution. Square antiprism ; Lanthanide ; Molecular dynamics ; Dodecahedron ; Chemistry ; Ion ; Coordination sphere ; Coordination number ; Aqueous solution ; Crystallography ; Solvation shell ; Molecule ; Coordination complex ; Physical chemistry ; Computational chemistry ; Solvation ; Crystal structure ; Organic chemistry Radioactive element chemistry and processing ; Spectroscopy and Quantum Chemical Studies ; Chemical and Physical Properties in Aqueous Solutions
Authors: P. Das | Dayanidhi Krishana Pathak | Pawan Sharma | Pulak M. Pandey
Source: Corrosion Reviews (review, 2024-10-23)
Field: Materials Science — Materials Chemistry

A review on the mechanical and biocorrosion behaviour of iron and zinc-based biodegradable materials fabricated using powder metallurgy routes Abstract Over the past two decades, research on alloys and composites based on Mg, Fe, and Zn has focused on biodegradable orthopaedic implants. Mg-based materials face issues like excessive corrosion rates and hydrogen gas evolution, while Fe and Zn-based materials show lower corrosion rates. However, these rates are slower than the optimal rate, which can be modified using powder metallurgy (PM) manufacturing. The PM process offers precise control over porosity distribution which in turn affects the mechanical and corrosion properties of the fabricated specimen. The highest rate of corrosion i.e. 0.944 mmpy was observed with the alloying of 2 wt% Pd in Fe and by using conventional sintering technique. Similarly, Zn-based samples fabricated by conventional sintering was found to exhibit higher corrosion rate as compared to microwave and spark plasma sintered specimen. PM-fabricated Fe and Zn-based bone scaffolds have been investigated for in-vitro corrosion and osseointegration. A higher porosity in the Fe and Zn scaffolds (&gt;60 %) resulted in high corrosion rate which adversely impacted the cell proliferation. This timely review critically assessed PM-fabricated Fe and Zn-based materials that have the potential to transform regenerative medicine and patient care by redefining the field of biodegradable implants. Materials science ; Zinc ; Metallurgy ; Powder metallurgy ; Materials processing ; Process engineering ; Microstructure ; Engineering Corrosion Behavior and Inhibition ; Advanced materials and composites ; Magnesium Alloys: Properties and Applications