jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhengyu Zhang | Raja Shekar Bhupal Dandu | Edwin Eyram Klu | Wenjun Cai
Source: Corrosion and Materials Degradation (review, 2023-10-18)
Field: Materials Science — Materials Chemistry

A Review on Tribocorrosion Behavior of Aluminum Alloys: From Fundamental Mechanisms to Alloy Design Strategies Tribocorrosion, a research field that has been evolving for decades, has gained renewed attention in recent years, driven by increased demand for wear- and corrosion-resistant materials from biomedical implants, nuclear power generation, advanced manufacturing, batteries, marine and offshore industries, etc. In the United States, wear and corrosion are estimated to cost nearly USD 300 billion per year. Among various important structural materials, passive metals such as aluminum alloys are most vulnerable to tribocorrosion due to the wear-accelerated corrosion as a result of passive film removal. Thus, designing aluminum alloys with better tribocorrosion performance is of both scientific and practical importance. This article reviews five decades of research on the tribocorrosion of aluminum alloys, from experimental to computational studies. Special focus is placed on two aspects: (1) The effects of alloying and grain size on the fundamental wear, corrosion, and tribocorrosion mechanisms; and (2) Alloy design strategies to improve the tribocorrosion resistance of aluminum alloys. Finally, the paper sheds light on the current challenges faced and outlines a few future research directions in the field of tribocorrosion of aluminum alloys. Tribocorrosion ; Corrosion ; Materials science ; Metallurgy ; Alloy ; Aluminium ; Electrochemistry Corrosion Behavior and Inhibition ; Orthopaedic implants and arthroplasty ; Aluminum Alloys Composites Properties
Authors: Shengdan Yang
Source: Architecture Structures and Construction (article, 2023-05-03)
Field: Materials Science — Materials Chemistry

Properties, applications, and prospects of carbon nanotubes in the construction industry Abstract Nanotechnology and nanomaterials have offered sustainable design options for the built environment and enabled architects to design more flexible architectural forms. Carbon nanotubes have excellent mechanical, electrical, thermal, and chemical properties and are useful in a wide range of engineering applications. However, the role of carbon nanotube composites as a functional construction material has large potential and awaits further investigation and exploration. This paper gives an overview of the synthesis and fabrication methods of carbon nanotubes, carbon nanotube properties, different forms of carbon nanotube composites, and application of carbon nanotubes in the construction industry. To explore the prospects for construction use, the aesthetic, structural, and functional characteristics of several futuristic building projects are discussed. This overview proposes a promising material approach for the application of carbon nanotubes in construction and explains the related opportunities and challenges. Carbon nanotube ; Nanotechnology ; Materials science ; Carbon fibers ; Nanomaterials ; Composite material ; Composite number Carbon Nanotubes in Composites ; Nanotechnology research and applications ; Advanced Energy Technologies and Civil Engineering Innovations
Authors: Ivan Jayapurna | Zhiyuan Ruan | Marco Eres | Prajna Jalagam | S A Jenkins | Ting Xu
Source: Biomacromolecules (article, 2023-01-13)
Field: Chemistry — Organic Chemistry

Sequence Design of Random Heteropolymers as Protein Mimics Random heteropolymers (RHPs) have been computationally designed and experimentally shown to recapitulate protein-like phase behavior and function. However, unlike proteins, RHP sequences are only statistically defined and cannot be sequenced. Recent developments in reversible-deactivation radical polymerization allowed simulated polymer sequences based on the well-established Mayo-Lewis equation to more accurately reflect ground-truth sequences that are experimentally synthesized. This led to opportunities to perform bioinformatics-inspired analysis on simulated sequences to guide the design, synthesis, and interpretation of RHPs. We compared batches on the order of 10000 simulated RHP sequences that vary by synthetically controllable and measurable RHP characteristics such as chemical heterogeneity and average degree of polymerization. Our analysis spans across 3 levels: segments along a single chain, sequences within a batch, and batch-averaged statistics. We discuss simulator fidelity and highlight the importance of robust segment definition. Examples are presented that demonstrate the use of simulated sequence analysis for in-silico iterative design to mimic protein hydrophobic/hydrophilic segment distributions in RHPs and compare RHP and protein sequence segments to explain experimental results of RHPs that mimic protein function. To facilitate the community use of this workflow, the simulator and analysis modules have been made available through an open source toolkit, the RHPapp. Sequence (biology) ; In silico ; Computer science ; Biological system ; Computational biology ; Chemistry ; Algorithm ; Biology ; Biochemistry Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties ; Polymer Surface Interaction Studies
Authors: Jie Li | Qiutian She | Wenxi Wang | Ru Liu | Ruiyun You | Yaling Wu | Jingzheng Weng | Yunzhen Liu | Yudong Lu
Source: Nanomaterials (article, 2023-01-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Label-Free SERS Analysis of Serum Using Ag NPs/Cellulose Nanocrystal/Graphene Oxide Nanocomposite Film Substrate in Screening Colon Cancer Label-free surface-enhanced Raman scattering (SERS) analysis shows tremendous potential for the early diagnosis and screening of colon cancer, owing to the advantage of being noninvasive and sensitive. As a clinical diagnostic tool, however, the reproducibility of analytical methods is a priority. Herein, we successfully fabricated Ag NPs/cellulose nanocrystals/graphene oxide (Ag NPs/CNC/GO) nanocomposite film as a uniform SERS active substrate for label-free SERS analysis of clinical serum. The Ag NPs/CNC/GO suspensions by self-assembling GO into CNC solution through in-situ reduction method. Furthermore, we spin-coated the prepared suspensions on the bacterial cellulose membrane (BCM) to form Ag NPs/CNC/GO nanocomposite film. The nanofilm showed excellent sensitivity (LOD = 30 nM) and uniformity (RSD = 14.2%) for Nile Blue A detection. With a proof-of-concept demonstration for the label-free analysis of serum, the nanofilm combined with the principal component analysis-linear discriminant analysis (PCA-LDA) model can be effectively employed for colon cancer screening. The results showed that our model had an overall prediction accuracy of 84.1% for colon cancer (<i>n</i> = 28) and the normal (<i>n</i> = 28), and the specificity and sensitivity were 89.3% and 71.4%, respectively. This study indicated that label-free serum SERS analysis based on Ag NPs/CNC/GO nanocomposite film combined with machine learning holds promise for the early diagnosis of colon cancer. Graphene ; Materials science ; Nanocomposite ; Substrate (aquarium) ; Nanotechnology ; Nanocrystal ; Cellulose ; Raman scattering ; Oxide ; Nanoparticle ; Raman spectroscopy ; Chemical engineering ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Advanced Nanomaterials in Catalysis
Authors: Benjamin D. Groff | Brian Koronkiewicz | James M. Mayer
Source: The Journal of Organic Chemistry (article, 2023-11-18)
Field: Chemistry — Organic Chemistry

Polar Effects in Hydrogen Atom Transfer Reactions from a Proton-Coupled Electron Transfer (PCET) Perspective: Abstractions from Toluenes Rate constants for hydrogen atom transfer (HAT) reactions of substituted toluenes with <i>tert</i>-butyl, <i>tert</i>-butoxy, and <i>tert</i>-butylperoxyl radicals are reanalyzed here using the free energies of related proton transfer (PT) and electron transfer (ET) reactions, calculated from an extensive set of compiled or estimated p<i>K</i><sub>a</sub> and <i>E</i>° values. The Eyring activation energies Δ<i>G</i><sub>HAT</sub><sup>‡</sup> do not correlate with the relatively constant Δ<i>G°</i><sub>HAT</sub>, but do correlate close-to-linearly with Δ<i>G°</i><sub>PT</sub> and Δ<i>G°</i><sub>ET</sub>. The slopes of correlations are similar for the three radicals except that the <sup><i>t</i></sup>Bu<sup>•</sup> barriers shift in the opposite direction from the oxyl radical barriers─a clear example of the qualitative "polar effect" in HAT reactions. <i>When cast quantitatively in free energy terms (Δ<i>G</i><sub>HAT</sub><sup>‡</sup> <i>vs</i> Δ<i>G</i>°<sub>PT/ET</sub>), this effect is very small</i>, only 5-10% of the typical Bell-Evans-Polanyi (BEP) effect of changing Δ<i>G°</i><sub>HAT</sub>. This analysis also highlights connections between polar effects and the concepts of "asynchronous" or "imbalanced" HAT reactions in which the PT and ET components of Δ<i>G°</i><sub>HAT</sub> contribute differently to the barrier. Finally, these observations are discussed in light of the traditional explanations of polar effects and the potential for a rubric that could predict the extent to which contra-thermodynamic selectivity may be achieved in HAT reactions. Chemistry ; Proton-coupled electron transfer ; Hydrogen atom ; Electron transfer ; Proton ; Polar ; Photochemistry ; Perspective (graphical) ; Chemical physics ; Transfer (computing) ; Electron ; Hydrogen ; Computational chemistry ; Atomic physics ; Organic chemistry ; Nuclear physics Free Radicals and Antioxidants ; CO2 Reduction Techniques and Catalysts ; Chemical Reaction Mechanisms
Authors: Raghda A. El-Nagar | Maher I. Nessim | Dina A. Ismail | Manal G. Mohamed | Alaa Ghanem
Source: Scientific Reports (article, 2023-03-11)
Field: Chemistry — Analytical Chemistry

Investigation the effect of different ionic liquids based-aryl imidazole on the onset precipitation of asphaltene Precipitation and deposition of asphaltene are considered as catastrophic issues facing the petroleum industry. Asphaltene deposition mainly occurs at variety places such as formation pore spaces, pumps, pipelines, wellbore, wellhead, tubing, surface facilities and safety valves causing operational problems, production deficiencies and enormous economic losses. This work aims to study the effect of series of synthesized aryl ionic liquids (ILs) containing different alkyl chains, named as R<sub>8</sub>-IL, R<sub>10</sub>-IL, R<sub>12</sub>-IL, and R<sub>14</sub>-IL, on the onset precipitation point of asphaltene in crude oil. R<sub>8</sub>-IL, R<sub>10</sub>-IL, R<sub>12</sub>-IL, and R<sub>14</sub>-IL were synthesized with high yields (the yield varied between 82 and 88%) and characterized via different tools of analysis (FTIR, <sup>1</sup>H NMR, and Elemental Analysis). Their Thermal Gravimetric Analysis (TGA) was investigated and showed a reasonable degree of stability. It was found that R<sub>8</sub>-IL (short alkyl chain) has the highest stability, while R<sub>14</sub>-IL (long alkyl chain) is the lowest one. Quantum chemical calculations were conducted to study the reactivity and geometry of their electronic structures. Moreover, surface and interfacial tension of them were studied. It was found that the efficiency of the surface active parameters increased by increasing the length of the alkyl chain. The ILs were evaluated to delay the onset precipitation point of asphaltene using to different methods; the kinematic viscosity and the refractive index. Results from the two methods showed delaying of onset precipitation after the addition of the prepared ILs. The asphaltene aggregates was dispersed due to the π-π* interactions and hydrogen bonds formation with the ILs. Asphaltene ; Alkyl ; Ionic liquid ; Precipitation ; Thermogravimetric analysis ; Flow assurance ; Chemical engineering ; Thermal stability ; Materials science ; Chemistry ; Organic chemistry ; Catalysis Petroleum Processing and Analysis ; Ionic liquids properties and applications ; Enhanced Oil Recovery Techniques
Authors: Syed Salman Shafqat | Showkat Ahmad Bhawani | Salma Bakhtiar | Mohamad Nasir Mohamad Ibrahim
Source: BMC Chemistry (article, 2023-05-11)
Field: Chemistry — Analytical Chemistry

Template-assisted synthesis of molecularly imprinted polymers for the removal of methyl red from aqueous media This study entails the synthesis of molecularly imprinted polymers (MIPs) with good selectivity coefficients for azo dye as a potential sorbent material to extract azo dye from polluted aqueous media. A series of MIPs for methyl red (MR) as a template, were synthesized by changing the molar ratio of functional monomers, via precipitation polymerization format of non-covalent approach. Water-soluble functional monomer; acrylic acid (AA) was used to weave the frame work of polymers while ethylene glycol dimethacrylate (EGDMA) was utilized as crosslinking monomer. The impact of different experimental parameters, such as mole ratio of monomer (functional) to crosslinking monomer on the molecular recognition was investigated. The highly efficient and selective MR-MIP was used for the removal of spiked MR dye from different water samples. The selected imprinted polymer, MR1-MIP was able to selectively remove the MR molecules from aqueous media. A significant amount of dye was removed by MR1-MIP from the river water samples with a high degree of removal efficiency i.e. 92.25%. The imprinting factor of 3.75 for MR1-MIP indicated that the high selectivity in terms of adsorption for MR. A minimum loss of only ~ 3.35% in the removal efficiency within ten sequential cycles of adsorption-desorption study evidenced that MR-MIPs could be used as the most cost effective and best sorbent for the removal of MR from polluted water. Furthermore, the structural properties of MR-MIPs were characterized by FTIR and EDX, whereas TGA, SEM and BET were used to describe the thermal, morphological and surface structures of the particles, respectively. Molecularly imprinted polymer ; Aqueous medium ; Polymer ; Aqueous solution ; Chemistry ; Methyl red ; Molecular imprinting ; Materials science ; Organic chemistry ; Selectivity ; Catalysis Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Water Quality Monitoring and Analysis
Authors: Natalie C. Golota | Zachary P. Fredin | Daniel Banks | David Preiss | Salima Bahri | Prashant Patil | William K. Langford | Camron L. Blackburn | Erik Strand | Brian Michael | Blake S. Dastrup | Keith A. Nelson | Neil Gershenfeld | Robert G. Griffin
Source: Journal of Magnetic Resonance (article, 2023-05-05)
Field: Chemistry — Spectroscopy

Diamond rotors Diamond ; Magic angle spinning ; Materials science ; Spinning ; Fabrication ; Material properties of diamond ; Analytical Chemistry (journal) ; Nuclear magnetic resonance ; Chemistry ; Composite material ; Nuclear magnetic resonance spectroscopy Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Diamond and Carbon-based Materials Research
Authors: A. I. Alateyah | Mahmoud El-Shenawy | Ahmed Nassef | Medhat A. El-Hadek | Mohamed M. Z. Ahmed | Hanan Kouta | Samar El‐Sanabary | Waleed H. El-Garaihy
Source: REVIEWS ON ADVANCED MATERIALS SCIENCE (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Optimizing the ECAP processing parameters of pure Cu through experimental, finite element, and response surface approaches Abstract The main aim of the current work is to investigate the effect of equal channel angular pressing (ECAP) processing parameters, namely, number of passes, ECAP die angle, route type, and processing temperature on the mechanical and electrical properties of pure copper (Cu). The finite element method was used to simulate the homogeneity of stress and plastic strain distribution during ECAP processing. The response surface methodology (RSM) was used to identify the optimum ECAP processing parameters by analyzing the impact of ECAP conditions on responses. A second-order regression model and analysis of variance were created to analyze the ECAP condition of optimum responses. A genetic algorithm (GA) was also applied to optimize the ECAP condition. Finally, a hybrid RSM–GA was created to improve the optimization of ECAP responses and corresponding conditions evaluated using GA. The developed models were validated and compared with the experimental findings to prove that they are reliable as predictive tools. The optimization findings revealed that route Bc was more effective in improving the hardness, yield stress, ductility, and impact energy whereas route A was more effective in improving the ultimate tensile strength and the electrical conductivity of the Cu billets. Furthermore, the optimum die angle, number of passes, and processing temperature for the mechanical and electrical properties were also identified individually. Materials science ; Response surface methodology ; Pressing ; Homogeneity (statistics) ; Finite element method ; Ultimate tensile strength ; Ductility (Earth science) ; Composite material ; Die (integrated circuit) ; Copper ; Electrical resistivity and conductivity ; Metallurgy ; Structural engineering ; Computer science Microstructure and mechanical properties ; Aluminum Alloys Composites Properties ; Metal and Thin Film Mechanics
Authors: Yue Cao | Xingchi Chen | Avi K. Matarasso | Zizheng Wang | Yang Song | Guangfu Wu | Xincheng Zhang | He Sun | Xueju Wang | Michael R. Bruchas | Yan Li | Yi Zhang
Source: ACS Applied Materials & Interfaces (article, 2023-02-10)
Field: Materials Science — Surfaces, Coatings and Films

Covalently Attached Slippery Surface Coatings to Reduce Protein Adsorptions on Poly(dimethylsiloxane) Planar Surfaces and 3D Microfluidic Channels Silicone elastomers, such as poly(dimethylsiloxane) (PDMS), have a broad range of applications in basic biomedical research and clinical medicine, ranging from the preparation of microfluidic devices for organs-on-chips and ventriculoperitoneal shunts for the treatment of hydrocephalus to implantable neural probes for neuropharmacology. Despite the importance, the protein adsorptions on silicone elastomers in these application environments represent a significant challenge. Surface coatings with slippery lubricants, inspired by the <i>Nepenthes</i> pitcher plants, have recently received much attention for reducing protein adsorptions. Nevertheless, the depletion of the physically infused lubricants limits their broad applications. In this study, we report a covalently attached slippery surface coating to reduce protein adsorptions on PDMS surfaces. As demonstrations, we show that the adsorption of serum proteins, human fibrinogen and albumin, can be significantly reduced by the slippery surface coating in both planar PDMS surfaces and 3D microfluidic channels. The preparation of slippery surface coatings relies on the acid-catalyzed polycondensation reaction of dimethyldimethoxysilane, which utilizes a low-cost and scalable dip-coating method. Furthermore, cell metabolic activity and viability studies demonstrate the biocompatibility of the surface coating. These results suggest the potential applications of slippery surface coatings to reduce protein adsorptions for implantable medical devices, organs-on-chips, and many others. Materials science ; Coating ; Protein adsorption ; Biocompatibility ; Silicone ; Nanotechnology ; Microfluidics ; Elastomer ; Adsorption ; Covalent bond ; Polymer ; Composite material ; Organic chemistry ; Chemistry Polymer Surface Interaction Studies ; Advanced Sensor and Energy Harvesting Materials ; 3D Printing in Biomedical Research
Authors: Nico König | Szymon Mikołaj Szostak | Josefine Eilsø Nielsen | Martha Dunbar | Yang Su | Weike Chen | Ari Benjamin | Aurel Rădulescu | Najet Mahmoudi | Lutz Willner | Sinan Keten | He Dong | Reidar Lund
Source: ACS Nano (article, 2023-06-26)
Field: Materials Science — Biomaterials

Stability of Nanopeptides: Structure and Molecular Exchange of Self-assembled Peptide Fibers Often nanostructures formed by self-assembly of small molecules based on hydrophobic interactions are rather unstable, causing morphological changes or even dissolution when exposed to changes in aqueous media. In contrast, peptides offer precise control of the nanostructure through a range of molecular interactions where physical stability can be engineered in and, to a certain extent, decoupled from size via rational design. Here, we investigate a family of peptides that form beta-sheet nanofibers and demonstrate a remarkable physical stability even after attachment of poly(ethylene glycol). We employed small-angle neutron/X-ray scattering, circular dichroism spectroscopy, and molecular dynamics simulation techniques to investigate the detailed nanostructure, stability, and molecular exchange. The results for the most stable sequence did not reveal any structural alterations or unimer exchange for temperatures up to 85 °C in the biologically relevant pH range. Only under severe mechanical perturbation (i.e., tip sonication) would the fibers break up, which is reflected in a very high activation barrier for unimer exchange of ∼320 kJ/mol extracted from simulations. The results give important insight into the relation between molecular structure and stability of peptide nanostructure that is important for, e.g., biomedical applications. Nanostructure ; Circular dichroism ; Materials science ; Molecular dynamics ; Ethylene glycol ; Structural stability ; Chemical physics ; Self-assembly ; Neutron scattering ; Nanotechnology ; Amphiphile ; Nanofiber ; Chemical engineering ; Crystallography ; Chemistry ; Copolymer ; Scattering ; Polymer ; Computational chemistry ; Organic chemistry ; Composite material ; Physics Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Polydiacetylene-based materials and applications
Authors: F. Benazzo | Daniela Rigamonti | Giuseppe Sala | Antonio Mattia Grande
Source: Composites Part A Applied Science and Manufacturing (article, 2023-01-18)
Field: Materials Science — Polymers and Plastics

A critical appraisal of fracture mechanics methods for self-healing and healable composites characterization Self-healing and healable Fibre Reinforced Polymer composites (FRPs) have tremendous potential in reducing the weight and increasing the lifetime of aerospace structures. While several strategies have been developed to add healing functionality to composites, there is no generally accepted method for the evaluation of their healing efficiency. Most testing approaches are based on interlaminar fracture toughness evaluation which revolves around three widely recognised methods: double-cantilever beam (DCB), three-point end-notch flexure (3-ENF), and four-point end notch flexure (4-ENF) testing. Alternative tests also employed in literature are low-impact velocity, micro-cutting, and short-beam shear (SBS) testing. This paper introduces the advantages and disadvantages of each test method when applied to healing FRPs while highlighting and explaining the large inconsistencies found among investigations. Ultimately, this review provides the necessary tools in choosing the most adequate test method for the characterization of a novel mendable FRP. Materials science ; Self-healing ; Characterization (materials science) ; Composite material ; Critical appraisal ; Damage mechanics ; Fracture (geology) ; Fracture mechanics ; Structural engineering ; Engineering ; Finite element method ; Nanotechnology ; Medicine Polymer composites and self-healing ; Innovative concrete reinforcement materials ; Microbial Applications in Construction Materials