jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Manuel Ballester | E. Márquez | John L. Bass | Christoph Wuersch | Florian Willomitzer | Aggelos K. Katsaggelos
Source: arXiv (Cornell University) (preprint, 2024-09-03)
Field: Materials Science — Polymers and Plastics

Review and Novel Formulae for Transmittance and Reflectance of Wedged Thin Films on absorbing Substrates Historically, spectroscopic techniques have been essential for studying the optical properties of thin solid films. However, existing formulae for both normal transmission and reflection spectroscopy often rely on simplified theoretical assumptions, which may not accurately align with real-world conditions. For instance, it is common to assume (1) that the thin solid layers are deposited on completely transparent thick substrates and (2) that the film surface forms a specular plane with a relatively small wedge angle. While recent studies have addressed these assumptions separately, this work presents an integrated framework that eliminates both assumptions simultaneously. In addition, the current work presents a deep review of various formulae from the literature, each with their corresponding levels of complexity. Our review analysis highlights a critical trade-off between computational complexity and expression accuracy, where the newly developed formulae offer enhanced accuracy at the expense of increased computational time. Our user-friendly code, which includes several classical transmittance and reflectance formulae from the literature and our newly proposed expressions, is publicly available in both Python and Matlab at this link. Transmittance ; Reflectivity ; Materials science ; Thin film ; Optics ; Optoelectronics ; Physics ; Nanotechnology Synthesis and properties of polymers
Authors: Tetsuo Uchikoshi | Naoki Ohashi | Fabien Grasset
Source: Science and Technology of Advanced Materials (article, 2024-07-09)
Field: Materials Science — Materials Chemistry

Foreword to the focus issue: metal atom clusters and superatoms: from fundamentals to functional nanocomposites International audience Atom (system on chip) ; Focus (optics) ; Materials science ; Nanocomposite ; Metal ; Nanotechnology ; Physics ; Metallurgy ; Engineering Nanocluster Synthesis and Applications ; Catalysis and Oxidation Reactions ; Catalytic Processes in Materials Science
Authors: Norfarhan Mohd‐Assaad | Rohaiza Ahmad Redzuan | Mohd Faizal Abu Bakar | Nor Muhammad Mahadi | Abdul Munir Abdul Murad | Rosli Md Illias | Doris Huai Xia Quay | Izwan Bharudin | Farah Diba Abu Bakar | Shazilah Kamaruddin
Source: Sains Malaysiana (article, 2024-09-25)
Field: Chemistry — Spectroscopy

Exploring The Protease Diversity of Psychrophilic Yeast, Glaciozyma antarctica Through Genome Mining Analysis Proteases are one of the most significant classes of enzymes, holding immense physiological relevance and extensive industrial applications. The genome of Glaciozyma antarctica was fully sequenced, showing 7,857 open reading frames that offer an intriguing opportunity to investigate its proteolytic repertoire. This study aims to unveil the protease landscape of G. antarctica, a psychrophilic yeast that produces cold-active enzymes that offer remarkable benefits, particularly in the food and pharmaceutical industries. In this work, we performed a comprehensive analysis to identify the diverse families of proteases encoded within the G. antarctica genome and compare them with proteases from other mesophilic and thermophilic fungi in the MEROPS database. The sequence similarity searches resulted in the identification of 195 open reading frames predicted to encode for proteases in G. antarctica with a high number of intracellular proteases. These findings suggest an evolved system for protein quality control and turnover, essential for cell viability and adaptation to environmental stressors. The MEROPS classification analysis showed an abundance of metalloproteases, constituting 38% of the total protease genes, a proportion surpassing that found in other yeast and fungal genomes studied. This reflects the vital role of metalloproteases in the cold adaptation of microbes in the Antarctic region. This unique profile not only sheds light on the adaptive mechanisms of psychrophilic organisms but also presents a rich reservoir of potential cold-active proteases for various applications. The findings of this study provide a foundation for targeted enzyme discovery and engineering, unlocking new frontiers in industrial biotechnology and extremophile biology. Psychrophile ; Yeast ; Protease ; Diversity (politics) ; Biology ; Genome ; Genetics ; Gene ; Enzyme ; Biochemistry ; Bacteria ; Sociology ; Anthropology Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks ; Genomics and Phylogenetic Studies
Authors: Liangtong Li | Yongjian Jiang | Wang Ni | Yusheng Feng | Binbin Chen | Jian Wang
Source: Chemosensors (article, 2024-08-19)
Field: Materials Science — Materials Chemistry

Portable and Visual Detection of Cytochrome c with Graphene Quantum Dots–Filter Paper Composite As a significant biomarker during the apoptosis process, cytochrome c (Cyt c) is considered as a critical component in the inherent apoptotic pathway, but the simple and portable detection still remains challengeable. In this work, a portable and visual sensing platform for Cyt c was developed based upon the fluorescence quenching of graphene quantum dots (GQDs), which could be finished within a few seconds. Herein, the absorption spectrum of Cyt c matched the emission spectrum of GQDs well, which could cause the fluorescence quenching of GQDs via the inner filter effect (IFE) in the range of 1–50 μg/mL with the limit of detection as low as 0.1 μg/mL. Furthermore, the intracellular Cyt c was imaged to observe the apoptosis process of cancer cells induced by staurosporine. To achieve the portable and visual detection of Cyt c, GQDs were deposited on the filter paper to form the solid platform, which displayed a gradual fluorescence quenching when different concentrations of Cyt c were present. Compared to the conventional methods, the proposed assay is low-cost, fast, portable, and visual, which will be useful for the investigation of mitochondrial dysfunction and apoptotic cell death. Cytochrome c ; Graphene ; Quenching (fluorescence) ; Fluorescence ; Quantum dot ; Apoptosis ; Detection limit ; Materials science ; Staurosporine ; Optoelectronics ; Chemistry ; Photochemistry ; Biophysics ; Nanotechnology ; Analytical Chemistry (journal) ; Optics ; Biochemistry ; Biology ; Physics ; Chromatography ; Signal transduction Carbon and Quantum Dots Applications ; Advanced biosensing and bioanalysis techniques ; Graphene and Nanomaterials Applications
Authors: Gamzenur Özsin
Source: International Journal of Automotive Science And Technology (article, 2024-09-16)
Field: Materials Science — Polymers and Plastics

An Investigation on the Thermal Degradation Kinetics of Wood-Polymer Composites Used in Interior Automobile Panels via Non-Isothermal Thermogravimetry Wood plastic composites (WPCs) offer a promising alternative for various automotive components, combining the benefits of wood and polymers such as lightness, strength, and sustainability. However, determining decomposition kinetics is challenging due to the intricate composition of WPCs. Therefore, this research work focused to analyze the relationship between the thermal degradation of WPCs, the degradation atmosphere, and the kinetics. The kinetic parameters were evaluated by Coats and Redfern method based on a set of TGA experiments under variable atmospheres (inert and oxidative) using 10 ℃/min heating rate. Thermograms demonstrated significant differences in the thermal properties of WPC when subjected to oxidative and inert atmospheres, despite two conditions having the same number of thermal degradation zones. It has been suggested that the process of thermal decomposition of WPC contains three weight loss segments under inert and oxidative atmosphere according to the Gaussian multi-peak fitting function. The Coats-Redfern method showed multi-step chemical kinetics and more accurately characterizes the decomposition behavior of WPC, attributing to its multi-compositional properties. Proposed reaction schemes had regression coefficients higher than 0.9809 to obtain reaction order, activation energy and pre-exponential factor. Materials science ; Thermogravimetry ; Inert gas ; Kinetics ; Thermal decomposition ; Composite material ; Degradation (telecommunications) ; Inert ; Activation energy ; Isothermal process ; Polymer ; Decomposition ; Thermogravimetric analysis ; Chemical engineering ; Chemistry ; Thermodynamics ; Organic chemistry ; Computer science Natural Fiber Reinforced Composites ; Thermal and Kinetic Analysis ; Thermochemical Biomass Conversion Processes
Authors: Xiaofei Shi | Zihao Yu | Tangmao Lin | Sikan Wu | Yujiang Fu | Bo Chen
Source: Processes (article, 2024-08-20)
Field: Materials Science — Materials Chemistry

Future Prospects of MeOH and EtOH Blending in Gasoline: A Comparative Study on Fossil, Biomass, and Renewable Energy Sources Considering Economic and Environmental Factors Alcohol-blended gasoline is recognized as an effective strategy for reducing carbon emissions during combustion and enhancing fuel performance. However, the carbon footprint associated with its production process in refineries deserves equal attention. This study introduces a refinery modeling framework to evaluate the long-term economic and environmental performance of utilizing alcohols derived from fossil, biomass, and carbon capture sources in gasoline blending processes. The proposed framework integrates Extreme Learning Machine-based models for gasoline octane blending, linear programming for optimization, carbon footprint tracking, and future trends in feedstock costs and carbon taxes. The results indicate that gasoline blended with coal-based alcohol currently exhibits the best economic performance, though its carbon footprint ranges from 818.54 to 2072.89 kgCO2/t. Gasoline blended with biomass-based alcohol leads to a slight reduction in benefits and an increase in the carbon footprint. Blending gasoline with CCUM (CO2 capture and utilization to methanol) results in the lowest economic performance, with a gross margin of 8.91 CNY/toil at a 30% blending ratio, but achieves a significant 62.4% reduction in the carbon footprint. In long-term scenarios, the additional costs brought by increased carbon taxes result in negative economic performance for coal-based alcohol blending after 2040. However, cost reductions driven by technological maturity lead to biomass-based alcohol and CCUM blending gradually showing economic advantages. Furthermore, owing to the negative carbon emissions characteristic of CCUM, the blending route with CCUM achieves a gross margin of 440.60 CNY/toil and a gasoline carbon footprint of 282.28 kgCO2/t at a 20% blending ratio by 2050, making it the best route in terms of economic and environmental performance. Renewable energy ; Gasoline ; Biomass (ecology) ; Fossil fuel ; Natural resource economics ; Renewable fuels ; Biomass burning ; Environmental science ; Economics ; Environmental protection ; Waste management ; Chemistry ; Ecology ; Engineering ; Biology ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Advanced Combustion Engine Technologies
Authors: Jeļena Fiošina | Philipp Sievers | Gavaskar Kanagaraj | Marco Drache | Sabine Beuermann
Source: Preprints.org (preprint, 2024-02-05)
Field: Chemistry — Organic Chemistry

Reverse Engineering of Radical Polymerizations by Multi-objective Optimization Reverse engineering is applied to identify optimum polymerization conditions for the synthesis of polymer with pre-defined properties. The proposed approach uses multi-objective optimization (MOO) and provides multiple candidate polymerization procedures to reach the targeted polymer property. The objectives for optimization include maximal similarity of molar mass distributions (MMD) compared to the target MMD, minimal reaction time, and maximal monomer conversion. The method is tested for vinyl acetate radical polymerizations and can be adopted to other monomers. The data for the optimization procedure is generated by an in-house developed kinetic Monte-Carlo (kMC) simulator for a selected recipe search space. The proposed reverse engineering algorithm comprises several steps: kMC simulations for the selected recipe search space to derive initial data, performing MOO for a targeted MMD, and identification of the Pareto optimal space. The last step uses a weighted sum optimization function to calculate the weighted score of each candidate polymerization conditions. To decrease the execution time clustering of the search space based on MMDs is applied. The performance of the proposed approach was tested for various target MMDs. The suggested MOO-based reverse engineering provides multiple recipe candidates depending on competing objectives. Computer science Advanced Polymer Synthesis and Characterization ; Photopolymerization techniques and applications ; Manufacturing Process and Optimization
Authors: Xiaoxiao Guo | Jinghua Guo | Dong Hou | Gang Chen
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Theoretical study of covalent organic frameworks and heterojunctions for the oxygen reduction reaction In this study, the catalytic potential of two representative covalent organic frameworks (COFs), COF-366 and Pc-PBBA COF, was investigated in the oxygen reduction reaction (ORR). Transition metal atoms (Fe or Co) were incorporated into the center of porphyrin or phthalocyanine rings to form Fe(Co)-N-C single-atom catalysts, which can catalyze the ORR with overpotentials between 0.49 V and 0.69 V. In order to improve the catalytic activity, we introduced graphene or C<sub>3</sub>N<sub>4</sub> layers to build heterojunctions with the COFs. Charge density difference and Bader charge analysis demonstrated that the introduction of a graphene (or C<sub>3</sub>N<sub>4</sub>) layer increases the population of electrons on the Fe and Co ions, which facilitates the flow of electrons to the intermediates and promotes the ORR catalytic reaction. For COFs@graphene heterojunctions, the overpotential decreases by 10.9-20.3% for Fe-based active sites and 30.3-36.4% for Co-based active sites. For COFs@C<sub>3</sub>N<sub>4</sub> heterojunctions, the overpotential decreases by 7.3-39.1% for Fe-based active sites and 15.116.3% for Co-based active sites. The analysis of the volcano plot reveals that the COF-366_Co@graphene heterojunction is positioned at the apex of the volcano plot with an overpotential of 0.31 V. Oxygen reduction reaction ; Heterojunction ; Covalent bond ; Reduction (mathematics) ; Covalent organic framework ; Metal-organic framework ; Oxygen ; Chemistry ; Nanotechnology ; Materials science ; Chemical engineering ; Photochemistry ; Organic chemistry ; Optoelectronics ; Physical chemistry ; Engineering ; Electrochemistry Covalent Organic Framework Applications ; Electrocatalysts for Energy Conversion ; Fuel Cells and Related Materials
Authors: Rakhi Chandoliya | Shivika Sharma | Vikas Sharma | Rohit Joshi | Iyyakkannu Sivanesan
Source: Preprints.org (review, 2024-08-20)
Field: Materials Science — Materials Chemistry

Overview of Toxicity of Titanium Dioxide Nanoparticles, Its Synthesis, Functions, Mechanism, Models Used in Toxicological Studies and Disposal Methods- a Review Due to its intriguing applications across a wide range of industries, nanotechnology is generating a lot of interest globally. Titanium dioxide (TiO2) nanoparticles are one type of nanoparticle (NP) that is commonly utilised in everyday use and can be produced using a variety of physical, chemical, and environmentally friendly techniques. Green synthesis is an economical, environmentally benign, and non-toxic method of synthesising NPs. Under normal circumstances, the application of TiO2 greatly enhanced the plants&amp;#039; shoot length, leaf area, and root dry weight. These growth-promoting factors coincided with elevated proline, soluble sugar, and chlorophyll B levels as well as improved antioxidant enzyme activity. Thus, higher levels of proline and other metabolites played a role in osmo-protection, while increased antioxidant enzyme activities helped to explain the observed decrease in hydrogen peroxide and malondialdehyde contents. Taken together, these factors significantly improved plant growth under salinity. TiO2 nanoparticles have demonstrated efficacy in treating contaminated water and have been shown to positively impact plant physiology, particularly in response to abiotic stresses. However, the reaction to these nanoparticles varies depending on characteristics such as metal species, type, size, shape, dose, duration of exposure, and other variables. One of the most popular nanomaterials in customer goods, agricultural, and energy industries is TiO2 NPs. Therefore, harm to ecosystems and living things will unavoidably result from high demand and widespread usage. Gaining more knowledge about the toxicity of TiO2 NP to living things could help with risk assessments and safe handling procedures for these nanoparticles. The synthesis of titanium oxide, its many uses, the toxicity of titanium dioxide nanoparticles, and their mode of toxicity are all summarised in this paper. Nanoparticle ; Chemistry ; Nanomaterials ; Titanium dioxide ; Nanotechnology ; Environmental chemistry ; Biochemical engineering ; Materials science ; Engineering ; Metallurgy Nanoparticles: synthesis and applications ; TiO2 Photocatalysis and Solar Cells ; Advanced Photocatalysis Techniques
Authors: Yajun Chen | Tianyi Ma | Xianjie Song | Zehuan Sui | Xiaoxiao Song | XueYang Zhang
Source: Materials and Corrosion (article, 2024-01-07)
Field: Materials Science — Materials Chemistry

Morphological characteristics and geometric prediction model of pits in complex corrosion environment Abstract For aircraft serving in coastal environments, the aluminum alloy skin is exposed to high temperature, humidity, and salt environment for a long time. Pitting and exfoliation will affect its normal service life. In this article, static salt spray experiments and electrochemical tests were carried out on 2198‐T8 Al–Li alloy in nine different corrosive environments. The effects of salt concentration, temperature, and humidity on the corrosion behavior were analyzed and compared. The relationship between corrosion environment parameters and pits was established. The results show that, under the same corrosion environment, the length, width, and depth of the pits all follow the log‐normal distribution; compared with the salt concentration and humidity, the increase in temperature has the most obvious promotion on the corrosion rate. Based on the frequency statistics of pit size and electrochemical test results, the pit morphology was simplified to a semiellipsoid geometric model, and the pit size in different corrosive environments was predicted. The predicted size data all fall within the 1.5‐fold dispersion region. Corrosion ; Humidity ; Materials science ; Metallurgy ; Pitting corrosion ; Aluminium ; Alloy ; Relative humidity ; Environmental science ; Meteorology Corrosion Behavior and Inhibition ; Aluminum Alloy Microstructure Properties ; Non-Destructive Testing Techniques
Authors: Anh Khoa Augustin Lu | Jianbo Lin | Yasunori Futamura | Tetsuya Sakurai | Ryo Tamura | Tsuyoshi Miyazaki
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Materials Science — Ceramics and Composites

Extraction of local structure differences in silica based on unsupervised learning Silica exhibits a rich phase diagram with numerous stable structures existing at different temperature and pressure conditions, including its glassy form. In large-scale atomistic simulations, due to the small energy difference, several phases may coexist. While, in terms of long-range order, there are clear differences between these phases, their short- or medium-range structural properties are similar for many phases, thus making it difficult to detect the structural differences. In this study, a methodology based on unsupervised learning is proposed to detect the differences in local structures between eight phases of silica, using atomic models prepared by molecular dynamics (MD) simulations. A combination of two-step locality preserving projections (TS-LPP) and locally averaged atomic fingerprints (LAAF) descriptor was employed to find a low-dimensional space in which the differences among all the phases can be detected. From the distance between each structure in the found low-dimensional space, the similarity between the structures can be discussed and subtle local changes in the structures can be detected. Using the obtained low-dimensional space, the β-α transition in quartz at a low temperature was analyzed, as well as the structural evolution during the melt-quench process starting from α-quartz. The proper differentiation and ease of visualization make the present methodology promising for improving the analysis of the structure and properties of glasses, where subtle differences in structure appear due to differences in the temperature and pressure conditions at which they were synthesized. Materials science ; Similarity (geometry) ; Visualization ; Chemical physics ; Locality ; Molecular dynamics ; Space (punctuation) ; Biological system ; Computer science ; Statistical physics ; Artificial intelligence ; Image (mathematics) ; Chemistry ; Physics ; Computational chemistry Glass properties and applications ; Material Dynamics and Properties ; Theoretical and Computational Physics
Authors: HongJun XIANG | Xiangang Wan
Source: Zhongguo kexue. Wulixue Lixue Tianwenxue (article, 2024-03-04)
Field: Materials Science — Materials Chemistry

Frontiers and perspectives of electronic structure and physical property calculations <p indent="0mm">Condensed matter systems refer to systems composed of a large number of particles that interact strongly with each other. Common examples of condensed matter include solids and liquids, and understanding their physical properties is crucial for explaining experimental phenomena and designing new condensed matter materials. Starting from electronic structure calculations, researchers can understand and predict important characteristics of condensed matter, such as atomic structure, electronic properties, thermal properties, magnetic properties, and optical properties. This article will introduce the research progress in the direction of electronic structure and property calculations in areas such as superconductivity, topological states, ferroelectricity, strongly correlated magnetic systems, transport properties, and optical properties. It will also provide an outlook on two emerging directions in electronic structure and property calculations: computational simulations of strong field-matter interactions, and the application of artificial intelligence methods. Property (philosophy) ; Physical property ; Statistical physics ; Physics ; Epistemology ; Philosophy ; Quantum mechanics Machine Learning in Materials Science ; Topological Materials and Phenomena ; Electronic and Structural Properties of Oxides