jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pier Luigi Gentili | Antonio Capaccioni | Raimondo Germani | Simona Fantacci
Source: Molecules (article, 2023-01-25)
Field: Materials Science — Materials Chemistry

The Versatile Photo-Thermal Behaviour of a 2-Hydroxyazobenzene Photochromic compounds are employed in implementing neuron surrogates. They will boost the development of neuromorphic engineering in wetware. In this work, the photochromic behaviours of (E)-3,4,6-trichloro-2-(<i>p</i>-diazenil)-phenol (<b><i>t</i>-DZH</b>) and its conjugated phenoxide base (<b><i>t</i>-DZ</b>) have been investigated experimentally in three different media: (1) pure acetonitrile, (2) in water and acetonitrile mixed in a 1/1 volume ratio, and (3) in an aqueous micellar solution of 3-(<i>N</i>,<i>N</i>-Dimethylmyristylammonio)propanesulfonate (SB3-14). The analysis of the spectral and kinetic features of <b><i>t</i>-DZH</b> and <b><i>t</i>-DZ</b> has been supported by quantum-mechanical DFT calculations, the maximum entropy method, and the determination of their colourability (C). The versatility of <b><i>t</i>-DZH</b> and <b><i>t</i>-DZ</b> makes them promising molecular probes of micro-environments and potential ingredients of photochemical oscillators required for implementing pacemaker neurons capable of communicating through optical signals in wetware. Photochromism ; Acetonitrile ; Aqueous solution ; Photochemistry ; Materials science ; Quantum ; Chemistry ; Physical chemistry ; Physics ; Organic chemistry ; Quantum mechanics Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Photochemistry and Electron Transfer Studies
Authors: Reshma R. Pillai | P. B. Sreelekshmi | A. P. Meera
Source: Nanotechnology (article, 2023-02-24)
Field: Chemistry — Organic Chemistry

Biofabricated copper ferrite nanoparticles: a potential nanosorbent for the removal of Pb (II) ions from aqueous media In the present study, we describe a facile strategy for the easy removal of the heavy metal ion, Pb (II) using biosynthesized copper ferrite (CuFe<sub>2</sub>O<sub>4</sub>) Nanoparticles (Nps) prepared via a cost-effective and eco-friendly method using<i>Pimenta dioica</i>leaf extract. The structural characterization was performed using UV-Visible, FT-IR, XRD, XPS, TG, SEM - EDS and TEM techniques. Various characterization techniques showed that the biosynthesized CuFe<sub>2</sub>O<sub>4</sub>nanoparticles have spherical shape with minimum aggregation and possess a size range between 7 and 16 nm. Batch experiments were carried out to analyze the adsorption efficiency of CuFe<sub>2</sub>O<sub>4</sub>Nps by varying different experimental conditions such as pH, adsorbent dose and initial metal ion concentration. From the atomic absorption spectroscopy results, the optimum removal efficiency (99.69%) occurred at a contact time of 90 min in the solution having pH 6 with 0.06 g of nanoadsorbent. The experimental data were analyzed using adsorption isotherm and fitted with kinetic models. In the present study, we report the the highest removal efficiency of 99.69% for Pb (II) ions with minimum experimental parameters which is greater than other similar reported studies. The novel CuFe<sub>2</sub>O<sub>4</sub>nanosorbent synthesized in the present study is highly effective in eliminating toxic pollutants. They also possess outstanding recycling characteristics for the effective removal of Pb (II) ions from aqueous media.This cost-effective and ecofriendly strategy could be utilized for addressing the emerging water contamination. Adsorption ; Aqueous solution ; Materials science ; X-ray photoelectron spectroscopy ; Metal ions in aqueous solution ; Nanoparticle ; Copper ; Ferrite (magnet) ; Nuclear chemistry ; Ion ; Metal ; Chemical engineering ; Nanotechnology ; Metallurgy ; Chemistry ; Composite material ; Organic chemistry Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Graphene and Nanomaterials Applications
Authors: Donat Rudenskiy | Simone Herzog | Lutz Horbach | Nils Christian Gebhardt | Felix Weber | Anke Kaletsch | Christoph Broeckmann
Source: Materials (article, 2023-11-21)
Field: Materials Science — Ceramics and Composites

Numerical Modeling of Residual Stresses and Fracture Strengths of Ba0.5Sr0.5Co0.8Fe0.2O3−δ in Reactive Air Brazed Joints Reactive Air Brazing (RAB) enables the joining of vacuum-sensitive oxide ceramics, such as Ba<sub>0.5</sub>Sr<sub>0.5</sub>Co<sub>0.8</sub>Fe<sub>0.2</sub>O<sub>3-δ</sub> (BSCF), to metals in a one-step process. However, damage may form in ceramic or joint during RAB. In this work, experimental microstructure characterization, measurement, and prediction of local material properties using finite element analysis were combined to enlighten these damage mechanisms, which are currently not well understood. Micromechanical simulations were performed using representative volume elements. Cooling simulations indicate that small-sized CuO precipitations are most likely to cause crack initiation in BSCF during cooling. The ball-on-three-balls experiment with porous BSCF samples was analyzed numerically to determine the values of temperature-dependent BSCF fracture stresses. The inversely calibrated fracture stresses in the bulk BSCF phase are underestimated, and true values should be quite high, according to an extreme value analysis of pore diameters. Materials science ; Brazing ; Residual stress ; Ceramic ; Microstructure ; Composite material ; Fracture (geology) ; Oxide ; Joint (building) ; Porosity ; Metallurgy ; Alloy ; Structural engineering Advanced ceramic materials synthesis ; Advanced materials and composites ; Nuclear Materials and Properties
Authors: Alex Lin | Zong‐Yen Wu | Alexander J. Pattison | Isaak E. Müller | Yasuo Yoshikuni | Wolfgang Theis | Peter Ercius
Source: Biomaterials Advances (article, 2023-11-27)
Field: Materials Science — Biomaterials

Statistical 3D morphology characterization of vaterite microspheres produced by engineered Escherichia coli Hollow vaterite microspheres are important materials for biomedical applications such as drug delivery and regenerative medicine owing to their biocompatibility, high specific surface area, and ability to encapsulate a large number of bioactive molecules and compounds. We demonstrated that hollow vaterite microspheres are produced by an Escherichia coli strain engineered with a urease gene cluster from the ureolytic bacteria Sporosarcina pasteurii in the presence of bovine serum albumin. We characterized the 3D nanoscale morphology of five biogenic hollow vaterite microspheres using 3D high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM) tomography. Using automated high-throughput HAADF-STEM imaging across several sample tilt orientations, we show that the microspheres evolved from a smaller more ellipsoidal shape to a larger more spherical shape while the internal hollow core increased in size and remained relatively spherical, indicating that the microspheres produced by this engineered strain likely do not contain the bacteria. The statistical 3D morphology information demonstrates the potential for using biogenic calcium carbonate mineralization to produce hollow vaterite microspheres with controlled morphologies. STATEMENT OF SIGNIFICANCE: The nanoscale 3D structures of biomaterials determine their physical, chemical, and biological properties, however significant efforts are required to obtain a statistical understanding of the internal 3D morphology of materials without damaging the structures. In this study, we developed a non-destructive, automated technique that allows us to understand the nanoscale 3D morphology of many unique hollow vaterite microspheres beyond the spectroscopy methods that lack local information and microscopy methods that cannot interrogate the full 3D structure. The method allowed us to quantitatively correlate the external diameters and aspect ratios of vaterite microspheres with their hollow internal structures at the nanoscale. This work demonstrates the opportunity to use automated transmission electron microscopy to characterize nanoscale 3D morphologies of many biomaterials and validate the chemical and biological functionality of these materials. Vaterite ; Biocompatibility ; Materials science ; Nanotechnology ; Chemical engineering ; Nanoscopic scale ; Biomolecule ; Calcium carbonate ; Chemistry ; Composite material Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Microbial Applications in Construction Materials
Authors: L. Kozielski | Dariusz Bochenek | Frank Clemens | Tutu Sebastian
Source: Applied Sciences (article, 2023-07-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetoelectric Composites: Engineering for Tunable Filters and Energy Harvesting Applications Multiferroic ceramic composites have been engineered to incorporate multiple desired physical properties within a single ceramic component. The objective of this study was to create such composites through pressure less sintering ferroelectric-doped PZT and nickel–zinc ferrite at a temperature of 1250 °C. The growth of ferrite grains was found to be influenced by the concentration of the ferroelectric PZT phase. Consequently, an increase in the ferrite content decreased the average particle size of nickel–zinc ferrite by a factor of 1.8. After impedance spectroscopy, the multiferroic ceramic composites can be categorized into two groups: those with low ferrite content (&lt;20%) and those with a high ferrite content (&gt;20%). Composites with a high ferrite content are suitable for dual-band filters or shield applications. The impedance spectroscopy analysis revealed that the resonance frequency can be shifted to higher frequency ranges. Therefore, it was demonstrated that modifying the composition of the multiferroic composite allows for tailoring the impedance behavior to shield living and working spaces against such radiation to meet the demands of the 21st century. Materials science ; Ferrite (magnet) ; Composite material ; Ceramic ; Ferroelectricity ; Sintering ; Composite number ; Multiferroics ; Dielectric ; Optoelectronics Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Dielectric properties of ceramics
Authors: Ian M. Morris | Kai Klink | Jaideep Singh | José L. Mendoza-Cortés | Shannon S. Nicley | Jonas N. Becker
Source: Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences (article, 2023-12-04)
Field: Materials Science — Materials Chemistry

Rare isotope-containing diamond colour centres for fundamental symmetry tests Detecting a non-zero electric dipole moment in a particle would unambiguously signify physics beyond the Standard Model. A potential pathway towards this is the detection of a nuclear Schiff moment, the magnitude of which is enhanced by the presence of nuclear octupole deformation. However, due to the low production rate of isotopes featuring such 'pear-shaped' nuclei, capturing, detecting and manipulating them efficiently is a crucial prerequisite. Incorporating them into synthetic diamond optical crystals can produce defects with defined, molecule-like structures and isolated electronic states within the diamond band gap, increasing capture efficiency, enabling repeated probing of even a single atom and producing narrow optical linewidths. In this study, we used density functional theory to investigate the formation, structure and electronic properties of crystal defects in diamond containing [Formula: see text], a rare isotope that is predicted to have an exceptionally strong nuclear octupole deformation. In addition, we identified and studied stable lanthanide-containing defects with similar electronic structures as non-radioactive proxies to aid in experimental methods. Our findings hold promise for the existence of such defects and can contribute to the development of a quantum information processing-inspired toolbox of techniques for studying rare isotopes. This article is part of the Theo Murphy meeting issue 'Diamond for quantum applications'. Diamond ; Isotope ; Dipole ; Materials science ; Chemical physics ; Chemistry ; Nanotechnology ; Condensed matter physics ; Physics ; Nuclear physics ; Quantum mechanics Diamond and Carbon-based Materials Research ; High-pressure geophysics and materials ; Atomic and Subatomic Physics Research
Authors: Dilnoza Shavkatova | Khayit Turaev | Nodira Amanova | Basant Lal | Khasan Beknazarov | Elyor Berdimurodov | Ahmad Hosseini–Bandegharaei
Source: Baghdad Science Journal (article, 2023-08-20)
Field: Materials Science — Materials Chemistry

Preparing a New Type of Concrete Based on Sulfur-melamine Modifier في هذا البحث تم تحضير نوع جديد من الخرسانة يعتمد على تحوير الكبريت والميلامين ودراسة خصائصها المختلفة. حضر هذا النوع الجديد من الخرسانة بناءً على تعديل الكبريت والميلامين والمكونات المختلفة. تم اثبات هذه التعديلات من خلال التحليل الطيفي للأشعة تحت الحمراء وتحليل .TG تمت دراسة التشكل السطحي الناتج عن هذا التعديل من خلال تحليل SEM وEDS وتم دراسة نسب المكونات في الخواص الخرسانية والكيميائية والفيزيائية الناتجة عن تعديل الكبريت والميلامين، كما تم دراسة المقاومة الكيميائية والتآكل للخرسانة، وثبات الخرسانة ضد امتصاص الماء، وثبات الخرسانة ضد التجمد، والخصائص الفيزيائية والميكانيكية والمتانة، ومعامل المرونة، والحرارية ومعامل التمدد للخرسانة الكبريتية المدروسة. أكدت نتائج الأشعة تحت الحمراء المجموعات الوظيفية الأمينية (حلقة الميلامين المرفقة) وتشكيل سلاسل متعدد الكبريت. كانت خسارة الكتلة الحرارية لتعديل الكبريت والميلامين خطوة واحدة. كانت عمليات فقد الكتلة للمنتج المعدل عمليات ماصة للحرارة. كشفت نتائج SEM التي تم الحصول عليها أن تعديل الكبريت والميلامين يؤدي إلى بنية مسامية أكثر ، بدون أي أشكال بلورية. أظهر تحليل EDS أن ذرات النيتروجين شكلت 51.33٪ من الكتلة الكلية بينما كان الكربون 30.94٪ من الكتلة الكلية. كان ثبات الخرسانة المعدلة الكبريت والميلامين عاليًا جدًا في المحاليل القوية المختلفة. كان الحجم المنخفض للخرسانة القائمة على الركام أكثر كثافة \، 2417 كجم / م 3. انخفضت كثافة الخرسانة ببطء مع زيادة حجم الركام. كان معدل التشوه للخرسانة المعدلة 0.0030-0.0033 مما يؤكد على ان فعالية الخرسانة المعدلة أفضل من الخرسانة التقليدية. كما أكدت النتائج المتحصل عليها أن قيمة معامل التمدد الحراري للخرسانة المعدلة من الكبريت والميلامين كانت 17.2×10-6\oC درجة مئوية. Melamine ; Sulfur ; Materials science ; Nuclear chemistry ; Composite material ; Chemistry ; Metallurgy Structural mechanics and materials ; Advanced Energy Technologies and Civil Engineering Innovations ; Environmental and Industrial Safety
Authors: Abou Bakr M. Salama | Yasmin Salem | Tamer Mohamed
Source: International Journal of Drug Discovery and Pharmacology (article, 2023-03-20)
Field: Materials Science — Biomaterials

Controlled and Targeted Drug Delivery Using Smart Nanovectors The conventional drug delivery systems have several limitations, such as the high frequency of administration, several off-target effects, and the need for tissue specificity. Recently, smart drug shuttles have emerged, and the nano applications provided a new opportunity for advancing the drug delivery system to become tissue targeted and decrease the frequency of administration. The recent development of nanovectors as drug carriers has gone through several steps of evolution that ended with the development of logic-embedded nanovectors. Here, we summarize the different types of nanovectors and their applications in various clinical situations, and finally, we spot the light on the future of this area of research. Drug delivery ; Targeted drug delivery ; Drug ; Nanotechnology ; Pharmacology ; Medicine ; Materials science Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Sachin N. Kothawade | Vishal Pande | Sandesh Bole | Prashant Bapusaheb Patil | Vaibhav Sudhakar Wagh | Rajashri Balasaheb Sumbe | Jayprakash Sitaram Suyrawanshi | Kalyani Autade
Source: International Journal of Pharmaceutical and Phytopharmacological Research (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

Current Trends and Future Directions in Nanomedicine: A Review Nanomedicine is a rapidly growing field that applies nanotechnology principles to improve healthcare, with a focus on the diagnosis, treatment, and prevention of diseases. Nanoparticles offer unique properties that make them useful in medicine, including a high surface area-to-volume ratio and specific targeting capabilities. The article explores the different types of nanomedicines used in the pharmaceutical industry and their potential benefits, as well as targeted drug delivery mechanisms. Wh Nanomedicine ; Current (fluid) ; Medicine ; Data science ; Nanotechnology ; Computer science ; Engineering ; Materials science ; Nanoparticle Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Nanoparticle-Based Drug Delivery
Authors: Jiaojiao Guan | Yilei Lu | Zixuan Dai | Songyin Zhao | Yan Xu | Yao Nie
Source: Molecules (article, 2023-02-15)
Field: Chemistry — Inorganic Chemistry

R97 at “Handlebar” Binding Mode in Active Pocket Plays an Important Role in Fe(II)/α-Ketoglutaric Acid-Dependent Dioxygenase cis-P3H-Mediated Selective Synthesis of (2S,3R)-3-Hydroxypipecolic Acid Pipecolic acid (Pip) and its derivative hydroxypipecolic acids, such as (2S,3R)-3-hydroxypipecolic acid (<i>cis</i>-3-L-HyPip), are components of many natural and synthetic bioactive molecules. Fe(II)/α-ketoglutaric acid (Fe(II)/2-OG)-dependent dioxygenases can catalyze the hydroxylation of pipecolic acid. However, the available enzymes with desired activity and selectivity are limited. Herein, we compare the possible candidates in the Fe(II)/2-OG-dependent dioxygenase family, and <i>cis</i>-P3H is selected for potentially catalyzing selective hydroxylation of L-Pip. <i>cis</i>-P3H was further engineered to increase its catalytic efficiency toward L-Pip. By analyzing the structural confirmation and residue composition in substrate-binding pocket, a "handlebar" mode of molecular interactions is proposed. Using molecular docking, virtual mutation analysis, and dynamic simulations, R97, E112, L57, and G282 were identified as the key residues for subsequent site-directed saturation mutagenesis of <i>cis</i>-P3H. Consequently, the variant R97M showed an increased catalytic efficiency toward L-Pip. In this study, the <i>k</i><sub>cat</sub>/<i>K</i><sub>m</sub> value of the positive mutant R97M was about 1.83-fold that of the wild type. The mutation R97M would break the salt bridge between R97 and L-Pip and weaken the positive-positive interaction between R97 and R95. Therefore, the force on the amino and carboxyl groups of L-Pip was lightly balanced, allowing the molecule to be stabilized in the active pocket. These results provide a potential way of improving <i>cis</i>-P3H catalytic activity through rational protein engineering. Chemistry ; Pipecolic acid ; Stereochemistry ; Saturated mutagenesis ; Hydroxylation ; Active site ; Dioxygenase ; Rational design ; Amino acid ; Enzyme kinetics ; Docking (animal) ; Selectivity ; Mutagenesis ; Catalysis ; Mutant ; Enzyme ; Combinatorial chemistry ; Biochemistry ; Biology ; Gene Metal-Catalyzed Oxygenation Mechanisms ; Metal complexes synthesis and properties ; Metalloenzymes and iron-sulfur proteins
Authors: Tim Richter | Christina Völlmecke
Source: Applied Sciences (article, 2023-12-29)
Field: Materials Science — Polymers and Plastics

Development and Assessment of a 4D Printing Technique for Space Applications Shape memory polymers (SMPs), a class of polymers exhibiting the unique ability to restore deformation induced during the programming process in response to external stimuli, have garnered significant attention. In this study, our objectives were two-fold: to develop an efficient device for programming SMP hinges crafted from polyetheretherketon (PEEK) and to optimize their performance for potential utilization in space applications. Two versions of the programming device were constructed and compared. Through three systematic experiments, we identified optimal programming and recovery conditions for the hinges, revealing the best shape memory effects (SMEs) at a programming temperature of 250 °C. Remarkably, the hinges were able to recover the previously induced deformation up to 100%, maintaining functionality down to a lower temperature limit of 150 °C. Notably, these hinges demonstrated a wide operational range of over 180°, rendering them promising for space applications, as extensively discussed within the manuscript. However, challenges arise due to the high recovery temperature of 150 °C, presenting obstacles in achieving optimal functionality in the demanding conditions of a space environment. Hinge ; Computer science ; Shape-memory polymer ; Rendering (computer graphics) ; Materials science ; Mechanical engineering ; Shape-memory alloy ; Engineering ; Computer graphics (images) ; Artificial intelligence Polymer composites and self-healing ; Advanced Materials and Mechanics ; Advanced Sensor and Energy Harvesting Materials
Authors: Jianyu YIN | Nishuang LIU | Yihua GAO
Source: Journal of Inorganic Materials (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

Recent Progress of MXene in Pressure Sensing In recent years, pressure sensors have been widely applied in the fields of smart wearable textile, health detection, and electronic skin.The emergence of the two-dimensional nanomaterial MXene has brought a brand-new breakthrough for pressure sensing.Ti3C2Tx is the most popular studied MXene in the field of pressure sensing and shows good mechanical, electrical properties, excellent hydrophilicity, and extensive modifiability, making it an ideal material for pressure sensing.Hence, researchers have conducted a lot of explorations and studies on the design and application of MXene in pressure sensors in recent years.Herein, the preparation technologies and antioxidant methods are summarized.The design of MXene-based microstructures is also introduced, including aerogels/porous structural materials, hydrogels, flexible substrates and films, which are beneficial to improve the response range, sensitivity, and flexibility of pressure sensors, and promote the rapid development of pressure sensors.The mechanisms of MXene pressure sensors are further broached, including piezoresistive, capacitive, piezoelectric, triboelectric, battery typed and nanofluidic.MXene has been applied in a wide range of sensors for various mechanisms due to its excellent characteristics.Finally, the chance and challenge in the synthesis, properties, and pressure sensing performance of MXene materials are prospected. Materials science ; Nanotechnology MXene and MAX Phase Materials ; Graphene research and applications ; 2D Materials and Applications