jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alicja Razew | Cédric Laguri | Alicia Vallet | Catherine Bougault | Magdalena Kaus‐Drobek | Izabela Sabała | Jean‐Pierre Simorre
Source: Nature Communications (article, 2023-10-23)
Field: Materials Science — Materials Chemistry

Staphylococcus aureus sacculus mediates activities of M23 hydrolases Peptidoglycan, a gigadalton polymer, functions as the scaffold for bacterial cell walls and provides cell integrity. Peptidoglycan is remodelled by a large and diverse group of peptidoglycan hydrolases, which control bacterial cell growth and division. Over the years, many studies have focused on these enzymes, but knowledge on their action within peptidoglycan mesh from a molecular basis is scarce. Here, we provide structural insights into the interaction between short peptidoglycan fragments and the entire sacculus with two evolutionarily related peptidases of the M23 family, lysostaphin and LytM. Through nuclear magnetic resonance, mass spectrometry, information-driven modelling, site-directed mutagenesis and biochemical approaches, we propose a model in which peptidoglycan cross-linking affects the activity, selectivity and specificity of these two structurally related enzymes differently. Peptidoglycan ; Lysostaphin ; Cell wall ; Bacterial cell structure ; Lipid II ; Staphylococcus aureus ; Biology ; Mutagenesis ; Enzyme ; Cell biology ; Biochemistry ; Bacteria ; Gene ; Mutation ; Genetics Enzyme Structure and Function ; Bacterial Genetics and Biotechnology ; Protein Structure and Dynamics
Authors: Mohamed Ezzat Al‐Atroush | Jumana Almushcab | Duha Alhudaif | Yosra Meskinyar
Source: Sustainability (article, 2023-12-13)
Field: Materials Science — Biomaterials

Exploring the Potential of 3D Printing Technology for Sustainable Plastic Roads: A Preliminary Investigation The urgency of climate change has highlighted the need for sustainable road construction materials, replacing the conventional asphalt, which significantly contributes to global warming and the urban heat island effect. With this in mind, the construction of the world’s first 30-m plastic road in Zwolle, Netherlands, in 2018, opened the door for novel plastic applications as paving materials. However, its application is currently still limited to sidewalks and light-load cycling lanes. The feasibility of utilizing 3D printing technology to provide the necessary structural design flexibility for the production of plastic pavement modules that can withstand heavy traffic and extreme weather conditions was examined in this preliminary study. The suitability of six plastic materials (PLA, PETG, ABS, TPU, Nylon, and polycarbonate) for 3D printing was evaluated. Polylactic acid (PLA), and polyethylene terephthalate glycol (PETG) were identified as the most suitable materials for this study. Three small-scale structural systems, namely hollow modular with plastic columns, hollow modular with solid plastic cones, and hollow modular with X-bracing, were designed and successfully printed using the adopted materials and a 3D printer. The developed systems were subsequently subjected to compression testing to assess their structural performance under heavy traffic loads and demonstrate the feasibility of the concept. The results showed that the PLA conic structural system was effective and exhibited the highest compression strength, while the PETG conic system exhibited ductile behavior with superior thermal stability. The study suggests that the hybrid system of PLA and PETG materials may improve the overall performance, combine flexibility and strength, and potentially improve the resistance to extreme weather and heavy traffic. These findings prove that 3D printing technology has the potential to revolutionize the road construction industry and provide more sustainable solutions for infrastructure development. Flexibility (engineering) ; Materials science ; Modular design ; Polylactic acid ; Structural engineering ; Environmental science ; Composite material ; Engineering ; Computer science ; Polymer biodegradable polymer synthesis and properties ; Innovations in Concrete and Construction Materials ; Natural Fiber Reinforced Composites
Authors: Xinxin Tang | Hidetoshi Noda | Masakatsu Shibasaki
Source: Angewandte Chemie International Edition (article, 2023-09-26)
Field: Chemistry — Inorganic Chemistry

Locking the Conformation of a Paddlewheel Rhodium Complex: Design, Synthesis, and Applications in Catalytic Nitrene Transfers The exponential proliferation of conformers makes it impossible to examine the entire population in most systems. Controlling conformational ensembles is thus pivotal in many areas of chemistry. Rh<sub>2</sub> (esp)<sub>2</sub> , a dicarboxylate-derived paddlewheel rhodium complex, is one of the most effective catalysts for nitrene chemistry. Its enormous success has led to preparing many analogous complexes. However, there has been little consideration for the conformational dynamics of the parent catalyst. Herein, we report a new ligand modification principle that prevents conformer interconversion. The resulting complex comprises two isolable conformers, whose structures have been determined by X-ray diffraction. Combined experimental and computational data has revealed similarities and dissimilarities between the conformationally confined and parent complexes. Three model cases have demonstrated the utility of conformational fixation in the development of stereoselective catalysts for nitrene transfer reactions. The design principle described in this study can be combined with other established modification strategies, serving as a springboard for further advancement of the chemistry of paddlewheel metal complexes. Nitrene ; Conformational isomerism ; Rhodium ; Chemistry ; Catalysis ; Population ; Stereochemistry ; Ligand (biochemistry) ; Computational chemistry ; Molecule ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Cyclopropane Reaction Mechanisms ; Synthesis and Catalytic Reactions
Authors: Gergő Thiering | Ádám Gali
Source: Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences (article, 2023-12-04)
Field: Materials Science — Materials Chemistry

Spin–orbit coupling and Jahn–Teller effect in <i>T</i> <sub> <i>d</i> </sub> symmetry: an <i>ab initio</i> study on the substitutional nickel defect in diamond We analyse the spin-orbit and Jahn-Teller interactions in [Formula: see text] symmetry that are relevant for substitutional transition metal defects in semiconductors. We apply our theory to the substitutional nickel defect in diamond and compute the appropriate fine-level structure and magneto-optical parameters by means of hybrid density functional theory. Our calculations confirm the intepretations of previous experimental findings that the 2.56 and 2.51 eV optical centres are associated with this defect. Our analysis of the electronic structure unravels possible mechanisms behind the observed optical transitions and the optically detected magnetic resonance signal, too. This article is part of the Theo Murphy meeting issue 'Diamond for quantum applications'. Jahn–Teller effect ; Diamond ; Condensed matter physics ; Ab initio ; Nickel ; Symmetry (geometry) ; Coupling (piping) ; Ab initio quantum chemistry methods ; Spin–orbit interaction ; Physics ; Spin (aerodynamics) ; Materials science ; Quantum mechanics ; Ion Diamond and Carbon-based Materials Research ; Rare-earth and actinide compounds ; High-pressure geophysics and materials
Authors: Yangwoo Lee | Kubra Akyildiz | Chanmi Kang | Ju‐Hee So | Hyung‐Jun Koo
Source: Polymers (article, 2023-12-08)
Field: Materials Science — Materials Chemistry

The Dielectrophoretic Alignment of Biphasic Metal Fillers for Thermal Interface Materials Pad-type thermal interface materials (TIMs) with composite structures are required to exhibit high thermal conductivity while maintaining conformal contact with the heat sink, which is strongly influenced by the type and content of the thermally conductive filler. This study presents that biphasic metal particles can be effectively aligned using the dielectrophoretic chaining (DEP-C) mechanism, thereby enhancing the thermal conductivity of a pad-type TIM. A eutectic gallium-indium (EGaIn) alloy liquid metal and solid copper were used as the filler materials with two different phases. The biphasic metal particle mixture of EGaIn and Cu (EGaIn-Cu) were better aligned by DEP-C than when they presented individually because fusion between the two particles increased the effective size. As expected, the thermal conductivity of the TIM composites increased when DEP-C aligned the filler. Notably, TIMs with both EGaIn-Cu fillers showed the largest increase in thermal conductivity, of up to 64.6%, and the highest thermal conductivity values after DEP-C application compared to TIMs with only the EGaIn or Cu filler. Finally, the heat dissipation performance of the TIM composite on a lit light-emitting diode is shown, where the TIM with DEP-C-aligned fillers exhibits improved performance. Materials science ; Thermal grease ; Thermal conductivity ; Composite material ; Eutectic system ; Composite number ; Alloy ; Copper ; Heat sink ; Indium ; Thermal conduction ; Conductivity ; Metallurgy Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Dielectric materials and actuators
Authors: Liwei Hu | Weijie Xie | Fengmei Li | Mingxing Li | Chao Wang | Juntao Huo | Junqiang Wang | Gang Wang | Yanhui Liu
Source: Science China Materials (article, 2023-03-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Large magnetocaloric effect in low-cobalt-content Gd-Co-Al metallic glasses Magnetic refrigeration ; Refrigerant ; Materials science ; Alloy ; Cooling capacity ; Amorphous metal ; Cobalt ; Refrigeration ; Metal ; Process development ; Chemical engineering ; Thermodynamics ; Metallurgy ; Process engineering ; Magnetic field ; Gas compressor ; Magnetization Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Shape Memory Alloy Transformations
Authors: Sebastian Helmut Orth | Federico Marini | Glen Fox | Marena Manley | Stefan Hayward
Source: Microchemical Journal (article, 2023-04-07)
Field: Chemistry — Analytical Chemistry

Multiblock spectral imaging for identification of pre-harvest sprouting in Hordeum vulgare A novel data fusion method based on the use of visible/near-infrared (VNIR) and shortwave infrared (SWIR) imaging sensors, to distinguish between pregerminated and ungerminated barley grain is proposed. Spectral imaging was used to fingerprint germinated and ungerminated barley grain from a total of 5640 average spectra representing single barley kernels varying with respect to germination time. Chemometric approaches utilising partial least squares-discriminant analysis (PLS-DA) and multiblock sequential and orthogonalized partial least squares-linear discriminant analysis (SO-PLS-LDA) and sequential and orthogonalized covariance selection-linear discriminant analysis (SO-CovSel-LDA) were used to build classification models. SO-PLS-LDA achieved a total classification rate of 99.88%, while SO-CovSel-LDA resulted in a classification accuracy of 97.46% when a maximum of 8 variables were selected from each data block (VNIR and SWIR) – models were validated on an independent test set. The use of multiblock approaches led to increased prediction accuracy, compared to PLS-DA, and a viable solution to address the industry problem to detect pregerminated malting barley in a rapid, non-destructive manner. This represents a significant advance with respect to the current dated methods which are hindered by time-consuming wet chemistry techniques and human subjective bias. The potential of the proposed new technique also has the further advantage of moving toward multispectral systems which can be used to detect pre-harvest germinated barley using an even more computationally rapid and affordable online sorting machine incorporating the wavebands of importance selected by SO-CovSel-LDA. The study highlights how sequential and orthogonalised data fusion approaches, in the food and agricultural sector, are powerful solutions to real world problems. Linear discriminant analysis ; VNIR ; Partial least squares regression ; Multispectral image ; Artificial intelligence ; Pattern recognition (psychology) ; Hyperspectral imaging ; Computer science ; Hordeum vulgare ; Mathematics ; Statistics ; Botany ; Biology Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Meat and Animal Product Quality
Authors: Anil Kumar Tallam | Alapati Sahithi | Mohana Vamsi Nuli
Source: International Journal of Health Care and Biological Sciences (review, 2023-02-25)
Field: Chemistry — Analytical Chemistry

A review of analytical techniques for determination of metformin: present and perspectives Metformin is an oral anti-diabetic drug in preventing complications of type 2 diabetes and it is a good first-line therapy for an over-obese with type 2 diabetes, it is currently available in more than 60 countries worldwide. As a result of the importance of this oral hypoglycaemic agent in the treatment of non-insulin-dependent diabetes mellitus, which leads to end-stage renal disease, this work aims to compile the published analytical methods reported so far in the literature for the determination in biological samples and pharmaceutical formulations. This article narrates different techniques like high-performance liquid chromatography. It can be seen that high-performance liquid chromatography methods have been used extensively. Thus, this paper will help in the selection and development of proper analytical methodologies estimation of Metformin to achieve satisfactory results. Metformin ; Medicine ; Diabetes mellitus ; Drug ; Insulin ; Computer science ; Intensive care medicine ; Metformin Hydrochloride ; Disease ; Pharmacology ; Internal medicine ; Endocrinology Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Metabolism, Diabetes, and Cancer
Authors: Ian M. Reaney | Ben Walsh | Paula M. Vilarinho
Source: Open Ceramics (article, 2023-06-17)
Field: Materials Science — Materials Chemistry

Resource efficiency and energy efficiency (REEE) in the Portuguese ceramic industry: Towards net zero carbon production The Portuguese ceramic industry constitutes 0.5% of Gross Domestic Product in Portugal, far higher than most other European nations, and thus it is essential this sector is decarbonised, cost-effectively to preserve jobs and national revenue. Moreover, the small size of the country and the co-location of ceramic factories dominantly in northern Portugal lowers the logistical barriers to act collectively to form networks and engage in collective strategies to push towards net zero carbon production. This article considers Portugal as an ideal case study for strategic and collective action to develop and facilitate carbon mitigation strategies. The article focusses mainly on current and future resource efficiency and energy efficiency strategies but additionally assesses the role of fuel switching (H2 vs electrification) and low energy densification technologies. Revenue ; Resource efficiency ; Production (economics) ; Electrification ; Resource (disambiguation) ; Efficient energy use ; Business ; Portuguese ; Collective action ; Natural resource economics ; Environmental economics ; Industrial organization ; Electricity ; Economics ; Engineering ; Political science Advancements in Solid Oxide Fuel Cells ; CO2 Reduction Techniques and Catalysts ; Energy Efficiency and Management
Authors: Runsheng Zheng | Manuel Matzinger | Rupert L. Mayer | Alec C. Valenta | Xuefei Sun | Karl Mechtler
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-04-27)
Field: Chemistry — Spectroscopy

A high-sensitivity low-nanoflow LC-MS configuration for high-throughput sample-limited proteomics Abstract This study demonstrates how optimized liquid chromatography-mass spectrometry (LC-MS) conditions combined with a 50 µm internal diameter (I.D.) column operated at 100 nL/min enables high-sensitivity and high-throughput sample-limited proteomics analysis, including single-cell proteomics (SCP). Through systematic parameter evaluation, an optimized method was developed, capable of identifying ∼3,000 protein groups from 250 pg of HeLa protein digest using a 10-min gradient in the direct injection workflow using data-independent acquisition (DIA) from a library-free search method. Further improvements reduced the cycle time from 20 to 14.4 min by employing a trap-and-elute workflow, permitting 100 runs/day with 70% MS utilization. A proof of principle study indicated that ca . 1,700 protein groups were identified from single-cell samples without a library for label-free quantification (LFQ). In conclusion, we demonstrate a high-sensitivity LC-MS/MS configuration that serves the needs for limited sample analysis, permitting 100 runs/day throughout. Chromatography ; Proteomics ; Mass spectrometry ; Throughput ; Chemistry ; Workflow ; Elution ; HeLa ; Sensitivity (control systems) ; Sample (material) ; Analytical Chemistry (journal) ; Computer science ; Cell ; Database ; Biochemistry ; Engineering Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Single-cell and spatial transcriptomics
Authors: Matthew C. Barry | Jacob R. Gissinger | Michael Chandross | Kristopher E. Wise | Surya R. Kalidindi | Satish Kumar
Source: Computational Materials Science (article, 2023-08-24)
Field: Materials Science — Materials Chemistry

Voxelized atomic structure framework for materials design and discovery Kriging ; Computer science ; Statistical physics ; Property (philosophy) ; Feature (linguistics) ; Principal component analysis ; Computation ; Gaussian ; Algorithm ; Physics ; Artificial intelligence ; Machine learning ; Quantum mechanics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Crystallography and molecular interactions
Authors: Leevi Viitanen | Isaac Y. Miranda-Valdez | Juha Koivisto | Antti Puisto | Mikko J. Alava
Source: Cellulose (article, 2023-03-27)
Field: Materials Science — Biomaterials

Thermal gelation of cellulose based suspensions Abstract A more sustainable future calls for bio-based alternatives to replace plastic foams for various applications, such as packaging, insulation and cushioning. Some bio-based foams emerging in scientific publications are fabricated using liquid foam templating and methyl cellulose as well as fibers as main constituents. Scaling up of the production, however, requires a comprehensive understanding of the rheology of the foam during the shaping and drying processes. In this article, we report rheological studies of cellulose based systems in the context of thermal gelation. In more precise terms, we study how the presence of cellulose fibers and other additive materials influences the thermal gelation properties of methyl cellulose. We observe that the rheological properties, while heavily dependent on the material composition, are reasonably adjustable by appropriate material choices. The fibers are seen to decrease the temperature required for methyl cellulose to undergo a viscoelastic transition which is useful in the solid foam fabrication process. We anticipate that in the present application, the fibers increase the stability of the desired structure during the drying stage of the foam. Rheology ; Materials science ; Cellulose ; Viscoelasticity ; Context (archaeology) ; Composite material ; Thermal stability ; Fabrication ; Thermal ; Chemical engineering Advanced Cellulose Research Studies ; Pickering emulsions and particle stabilization ; Lignin and Wood Chemistry
Authors: Abdelouahed Lahlali | Nadia Chafiq | Mohamed Radid | Azzeddine Atibi | Khadija El Kababi | Chaibia Srour | Kamal Moundy
Source: International Journal of Engineering Pedagogy (iJEP) (article, 2023-09-20)
Field: Chemistry — Physical and Theoretical Chemistry

Students’ Alternative Conceptions and Teachers’ Views on the Implementation of Pedagogical Strategies to Improve the Teaching of Chemical Bonding Concepts The concept of chemical bonding is a crucial one in chemistry that occurs throughout the school curriculum and forms the basis of many topics in chemistry. Furthermore, learning about chemical bonding allows the learner to make predictions and provide explanations regarding the physical and chemical properties of substances. However, chemical bonding has been cited as one of the most difficult chemistry concepts for many secondary and higher education students to understand, and therefore, teachers can find it difficult to teach this concept due to the complexity of the underlying theory as well as the need to use abstract models to represent chemical bonds. The teaching methods used in the implementation of the concept can also be challenging. The aim of this study is to reveal the difficulties and alternative conceptions encountered by Moroccan secondary school students when learning concepts related to chemical bonding, the main causes of these difficulties, and the strategies used by teachers to help students overcome these obstacles. In this study, we conducted a survey of 57 Moroccan secondary school physical science teachers by means of a questionnaire. The questionnaire, consisting of three parts, was used to collect the data. Each part contains closed questions, open questions, and multiple-choice questions. The analysis of the results highlights the difficulties and alternative conceptions most frequently made by the students, namely: the octet rule, the geometry of molecules, and the polarity of molecules. Factors contributing to students’ misconceptions include the nature of abstract concepts, the use of models, and the difficulty for teachers to explain certain concepts related to chemical bonding. The study also presents some suggestions for improving the teaching of chemical bonding, such as integrating information and communication technologies (ICT), diversifying the teaching tools used, and taking into account students’ pre-existing conceptions. This can help teachers, curriculum developers, and textbook authors make the subject easier for students and address their misconceptions. Mathematics education ; Curriculum ; Chemistry education ; Chemistry ; Concept learning ; Psychology ; Comprehension ; Computer science ; Pedagogy Various Chemistry Research Topics ; Science Education and Pedagogy ; Innovative Teaching Methods