jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jérémie Tartière | Michel Arrigoni | Alain Nême | Hugo Groeneveld | Sjoerd van der Veen
Source: Sensors (article, 2021-06-28)
Field: Materials Science — Materials Chemistry

PVDF Based Pressure Sensor for the Characterisation of the Mechanical Loading during High Explosive Hydro Forming of Metal Plates High explosive hydro forming (HEHF) is a suitable technique for large metal plate forming. Manufacturing stages of such a part requires an adapted design of explosive charge configurations to define the mechanical loading exerted on the part. This mechanical loading remains challenging to be experimentally determined but necessary for predictive numerical simulation in the design of parts to form. Providing that the actual mechanical impulse would allow the neglecting of the modelling of the detonation stage, this considerably increases the computational time. The present work proposes an experimental method for obtaining the exerted mechanical loading by HEHF on the part to form. It relies on the development of low-cost sensor based on a polyvinyliden fluorid (PVDF) gauge. In addition to it, an analytical approach based on shock physics is proposed for the sensor signal interpretation. The method considers the multi-layer aspect of the sensor and its intrusiveness with respect to waves propagation. Measurements were repeated to assess their relevance and the reproducibility by using steel and aluminium anvils in HEHF. Numerical modelling in 2D plane geometry of the experiments was performed with two commercial hydrocodes. The comparison of mechanical impulses shows an agreement in terms of chronology but a noticeable difference in terms of amplitude, explained by mesh size and numerical diffusion. Detonation ; Explosive material ; Impulse (physics) ; Materials science ; Computer simulation ; Multiphysics ; Mechanical engineering ; Structural engineering ; Acoustics ; Computer science ; Engineering ; Finite element method ; Simulation ; Physics High-Velocity Impact and Material Behavior ; Energetic Materials and Combustion ; Structural Response to Dynamic Loads
Authors: Maicon Pierre Lourenço | Lizandra Barrios Herrera | Jiří Hostaš | Patrizia Calaminici | Andreas M. Köster | Alain Tchagang | Dennis R. Salahub
Source: Theoretical Chemistry Accounts (article, 2021-08-01)
Field: Materials Science — Materials Chemistry

Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters Multiplicity (mathematics) ; Global optimization ; Electronic structure ; Molecule ; Spin (aerodynamics) ; Chemical physics ; Materials science ; Physics ; Chemistry ; Computer science ; Computational chemistry ; Mathematics ; Quantum mechanics ; Algorithm ; Thermodynamics ; Geometry Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Computational Drug Discovery Methods
Authors: Sizhuo Yu | Yuan Gao | Bin-Bin Chen | Wei Li
Source: Chinese Physics Letters (article, 2021-10-01)
Field: Materials Science — Materials Chemistry

Learning the Effective Spin Hamiltonian of a Quantum Magnet To understand the intriguing many-body states and effects in the correlated quantum materials, inference of the microscopic effective Hamiltonian from experiments constitutes an important yet very challenging inverse problem. Here we propose an unbiased and efficient approach learning the effective Hamiltonian through the many-body analysis of the measured thermal data. Our approach combines the strategies including the automatic gradient and Bayesian optimization with the thermodynamics many-body solvers including the exact diagonalization and the tensor renormalization group methods. We showcase the accuracy and powerfulness of the Hamiltonian learning by applying it firstly to the thermal data generated from a given spin model, and then to realistic experimental data measured in the spin-chain compound copper nitrate and triangular-lattice magnet TmMgGaO 4 . The present automatic approach constitutes a unified framework of many-body thermal data analysis in the studies of quantum magnets and strongly correlated materials in general. Hamiltonian (control theory) ; Quantum ; Magnet ; Renormalization group ; Renormalization ; Thermal ; Inference ; Experimental data Machine Learning in Materials Science ; Quantum many-body systems ; Advanced Physical and Chemical Molecular Interactions
Authors: Sumudu Herath | Xiao Xiao | Fehmi Cirak
Source: International Journal for Numerical Methods in Engineering (article, 2021-11-07)
Field: Materials Science — Polymers and Plastics

Computational modeling and data‐driven homogenization of knitted membranes Abstract Knitting is an effective technique for producing complex three‐dimensional surfaces owing to the inherent flexibility of interlooped yarns and recent advances in manufacturing, providing better control of local stitch patterns. Fully yarn‐level modeling of large‐scale knitted membranes is not feasible. Therefore, we use a two‐scale homogenization approach and model the membrane as a Kirchhoff‐Love shell on the macroscale and as Euler‐Bernoulli rods on the microscale. The governing equations for both the shell and the rod are discretized with cubic B‐spline basis functions. For homogenization, we consider only the in‐plane response of the membrane. The solution of the nonlinear microscale problem requires a significant amount of time due to the large deformations and the enforcement of contact constraints, rendering conventional online computational homogenization approaches infeasible. To sidestep this problem, we use a pretrained statistical Gaussian process regression (GPR) model to map the macroscale deformations to macroscale stresses. During the offline learning phase, the GPR model is trained by solving the microscale problem for a sufficiently rich set of deformation states obtained by either uniform or Sobol sampling. The trained GPR model encodes the nonlinearities and anisotropies present in the microscale and serves as a material model for the membrane response of the macroscale shell. The bending response can be chosen in dependence of the mesh size to penalize the fine out‐of‐plane wrinkling of the membrane. After verifying and validating the different components of the proposed approach, we introduce several examples involving membranes subjected to tension and shear to demonstrate its versatility and good performance. Microscale chemistry ; Homogenization (climate) ; Nonlinear system ; Membrane ; Materials science ; Computer science ; Structural engineering ; Engineering ; Mathematics ; Physics Textile materials and evaluations ; Advanced Numerical Analysis Techniques ; 3D Shape Modeling and Analysis
Authors: Mikkel Schultz‐Johansen | Peter Stougaard | Birte Svensson | David Tezé
Source: Glycobiology (article, 2021-12-27)
Field: Chemistry — Organic Chemistry

Characterization of five marine family 29 glycoside hydrolases reveals an α-L-fucosidase targeting specifically Fuc( <i>α</i> 1,4)GlcNAc $\text{L} $ -Fucose is the most widely distributed $\text{L} $-hexose in marine and terrestrial environments and presents a variety of functional roles. $\text{L} $-Fucose is the major monosaccharide in the polysaccharide fucoidan from cell walls of brown algae and is found in human milk oligosaccharides (HMOs) and the Lewis blood group system, where it is important in cell signaling and immune response stimulation. Removal of fucose from these biomolecules is catalyzed by fucosidases belonging to different carbohydrate-active enzyme (CAZy) families. Fucosidases of glycoside hydrolase family 29 (GH29) release α-$\text{L} $-fucose from non-reducing ends of glycans and display activities targeting different substrate compositions and linkage types. While several GH29 fucosidases from terrestrial environments have been characterized, much less is known about marine members of GH29 and their substrate specificities, as only four marine GH29 enzymes were previously characterized. Here, five GH29 fucosidases originating from an uncultured fucoidan-degrading marine bacterium (Paraglaciecola sp.) were cloned and produced recombinantly in Escherichia coli. All five enzymes (Fp231, Fp239, Fp240, Fp251 and Fp284) hydrolyzed the synthetic substrate CNP-α-$\text{L} $-fucose. Assayed against up to 17 fucose-containing oligosaccharides, Fp239 showed activity against the Lewis Y antigen, 2'- and 3-fucosyllactose, while Fp284 degraded 2'-fucosyllactose and Fuc(α1,6)GlcNAc. Furthermore, Fp231 displayed strict specificity against Fuc(α1,4)GlcNAc, a previously unreported specificity in GH29. Fp231 is a monomeric enzyme with pH and temperature optima at pH 5.6-6.0 and 25°C, hydrolyzing Fuc(α1,4)GlcNAc with kcat = 1.3 s-1 and Km = 660 μM. Altogether, the findings extend our knowledge about GH29 family members from the marine environment, which are so far largely unexplored. Glycoside hydrolase ; Chemistry ; Glycoside ; Characterization (materials science) ; Fucosidase ; Glycan ; Biochemistry ; Stereochemistry ; Enzyme ; Galactose ; Nanotechnology ; Glycoprotein ; Fucose Carbohydrate Chemistry and Synthesis ; Enzyme Production and Characterization ; Glycosylation and Glycoproteins Research
Authors: Jafar Ali | Saira Elahi | Asghar Ali | Hassan Waseem | Rameesha Abid | Mohamed M. Mohamed
Source: Nanomaterials (article, 2021-05-18)
Field: Materials Science — Materials Chemistry

Unveiling the Potential Role of Nanozymes in Combating the COVID-19 Outbreak The current coronavirus disease 2019 (COVID-19) outbreak is considered as one of the biggest public health challenges and medical emergencies of the century. A global health emergency demands an urgent development of rapid diagnostic tools and advanced therapeutics for the mitigation of COVID-19. To cope with the current crisis, nanotechnology offers a number of approaches based on abundance and versatile functioning. Despite major developments in early diagnostics and control of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), there is still a need to find effective nanomaterials with low cost, high stability and easy use. Nanozymes are nanomaterials with innate enzyme-like characteristics and exhibit great potential for various biomedical applications such as disease diagnosis and anti-viral agents. Overall the potential and contribution of nanozymes in the fight against SARS-CoV-2 infection i.e., rapid detection, inhibition of the virus at various stages, and effective vaccine development strategies, is not fully explored. This paper discusses the utility and potential of nanozymes from the perspective of COVID-19. Moreover, future research directions and potential applications of nanozymes are highlighted to overcome the challenges related to early diagnosis and therapeutics development for the SARS-CoV-2. We anticipate the current perspective will play an effective role in the existing response to the COVID-19 crisis. Coronavirus disease 2019 (COVID-19) ; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) ; Risk analysis (engineering) ; Outbreak ; Coronavirus ; 2019-20 coronavirus outbreak ; Pandemic ; Disease ; Nanotechnology ; Perspective (graphical) ; Computer science ; Intensive care medicine ; Business ; Medicine ; Virology ; Infectious disease (medical specialty) ; Artificial intelligence Advanced Nanomaterials in Catalysis ; Biosensors and Analytical Detection ; SARS-CoV-2 detection and testing
Authors: Skadi Lau | Manfred Gossen | Andreas Lendlein
Source: International Journal of Molecular Sciences (article, 2021-12-04)
Field: Materials Science — Biomaterials

Designing Cardiovascular Implants Taking in View the Endothelial Basement Membrane Insufficient endothelialization of cardiovascular grafts is a major hurdle in vascular surgery and regenerative medicine, bearing a risk for early graft thrombosis. Neither of the numerous strategies pursued to solve these problems were conclusive. Endothelialization is regulated by the endothelial basement membrane (EBM), a highly specialized part of the vascular extracellular matrix. Thus, a detailed understanding of the structure-function interrelations of the EBM components is fundamental for designing biomimetic materials aiming to mimic EBM functions. In this review, a detailed description of the structure and functions of the EBM are provided, including the luminal and abluminal interactions with adjacent cell types, such as vascular smooth muscle cells. Moreover, in vivo as well as in vitro strategies to build or renew EBM are summarized and critically discussed. The spectrum of methods includes vessel decellularization and implant biofunctionalization strategies as well as tissue engineering-based approaches and bioprinting. Finally, the limitations of these methods are highlighted, and future directions are suggested to help improve future design strategies for EBM-inspired materials in the cardiovascular field. Decellularization ; Basement membrane ; Tissue engineering ; Extracellular matrix ; In vivo ; Endothelial stem cell ; Regenerative medicine ; Vascular smooth muscle Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; 3D Printing in Biomedical Research
Authors: Shalini Kumari | Dhiren K. Pradhan | Shi Liu | M. M. Rahaman | Peng Zhou | Kevin M. Roccapriore | Dillip K. Pradhan | G. Srinivasan | Qi Li | Ram S. Katiyar | Philip D. Rack | J. F. Scott | Ashok Kumar
Source: Physical review. B./Physical review. B (article, 2021-11-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Room-temperature large magnetoelectricity in a transition metal doped ferroelectric perovskite There is increasing interest in novel magnetoelectric (ME) materials that exhibit robust ME coupling at room temperature (RT) for advanced memory, energy, spintronics, and other multifunctional device applications, by making use of the ability to control polarization with a magnetic field and/or magnetization via an electric field. Obtaining ME materials with strong ME coupling, understanding the origin, and manipulating its processing along with composition to realize large ME coefficients at RT constitute an important step in multiferroic research. To address this, we have investigated the multiferroic and ME properties of Ni-doped $\mathrm{Pb}({\mathrm{Zr}}_{0.20}{\mathrm{Ti}}_{0.80}){\mathrm{O}}_{3}$ (PZT). We find that the ferroelectric $({T}_{\mathrm{C}}\ensuremath{\sim}700\phantom{\rule{0.16em}{0ex}}\mathrm{K})$ and weak ferromagnetic (\ensuremath{\sim}602 K) phase transitions of Ni-doped PZT are well above room temperature (RT), leading to a strong ME coupling coefficient (${\ensuremath{\alpha}}_{E,31}$) of $11.7\phantom{\rule{0.16em}{0ex}}\mathrm{mV}\phantom{\rule{0.16em}{0ex}}\mathrm{c}{\mathrm{m}}^{--1}\phantom{\rule{0.16em}{0ex}}{\mathrm{Oe}}^{--1}$ (${H}_{\mathrm{ac}}=1\phantom{\rule{0.16em}{0ex}}\mathrm{Oe}$ and $f=1\phantom{\rule{0.16em}{0ex}}\mathrm{kHz}$). While x-ray diffraction suggests a single-phase material, high-resolution transmission electron microscopy reveals regions with and without Ni present; thus magnetoelectric coupling between two phases is possible. First-principles calculations suggest the $(\mathrm{N}{\mathrm{i}}_{\mathrm{Pb}}{)}^{\ifmmode\times\else\texttimes\fi{}}$ defect is likely to be responsible for the experimental observed magnetism and ME coupling in Ni-doped PZT. We further demonstrate that Ni-doped PZT exhibits low loss tangent, low leakage current, large saturation polarization, and weak ferromagnetism. Ultimately, our work demonstrates that Ni-doped PZT is a cost-effective RT multiferroic with strong ME coupling. Multiferroics ; Ferroelectricity ; Condensed matter physics ; Materials science ; Magnetization ; Coupling (piping) ; Ferromagnetism ; Spintronics ; Doping ; Perovskite (structure) ; Physics ; Crystallography ; Magnetic field ; Dielectric ; Optoelectronics ; Quantum mechanics ; Chemistry Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Advanced Condensed Matter Physics
Authors: Eline Desmedt | Tatiana Woller | Jos L. Teunissen | Freija De Vleeschouwer | Mercedes Alonso
Source: Frontiers in Chemistry (article, 2021-12-03)
Field: Materials Science — Materials Chemistry

Fine-Tuning of Nonlinear Optical Contrasts of Hexaphyrin-Based Molecular Switches Using Inverse Design In the search for new nonlinear optical (NLO) switching devices, expanded porphyrins have emerged as ideal candidates thanks to their tunable chemical and photophysical properties. Introducing <i>meso</i>-substituents to these macrocycles is a successful strategy to enhance the NLO contrasts. Despite its potential, the influence of <i>meso</i>-substitution on their structural and geometrical properties has been scarcely investigated. In this work, we pursue to grasp the underlying pivotal concepts for the fine-tuning of the NLO contrasts of hexaphyrin-based molecular switches, with a particular focus on the first hyperpolarizability related to the hyper-Rayleigh scattering (<i>β</i> <sub><i>HRS</i></sub> ). Building further on these concepts, we also aim to develop a rational design protocol. Starting from the (un)substituted hexaphyrins with various <i>π</i>-conjugation topologies and redox states, structure-property relationships are established linking aromaticity, photophysical properties and <i>β</i> <sub><i>HRS</i></sub> responses. Ultimately, inverse molecular design using the best-first search algorithm is applied on the most favorable switches with the aim to further explore the combinatorial chemical compound space of <i>meso</i>-substituted hexaphyrins in search of high-contrast NLO switches. Two definitions of the figure-of-merit of the switch performance were used as target objectives in the optimization problem. Several <i>meso</i>-substitution patterns and their underlying characteristics are identified, uncovering molecular symmetry and the electronic nature of the substituents as the key players for fine-tuning the <i>β</i> <sub><i>HRS</i></sub> values and NLO contrasts of hexaphyrin-based switches. Hyperpolarizability ; Molecular switch ; Rational design ; Materials science ; Inverse ; Topology (electrical circuits) ; Molecule ; Chemistry ; Nonlinear optical ; Chemical physics ; Computer science ; Combinatorial chemistry ; Computational chemistry ; Nonlinear system ; Nanotechnology ; Physics ; Mathematics ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Nonlinear Optical Materials Research ; Photochromic and Fluorescence Chemistry
Authors: Nele Klinkenberg | Sophia Kraft | Sebastian Polarz
Source: Advanced Materials (article, 2021-01-20)
Field: Materials Science — Materials Chemistry

Great Location: About Effects of Surface Bound Neighboring Groups for Passive and Active Fine‐Tuning of CO <sub>2</sub> Adsorption Properties in Model Carbon Capture Materials Improved carbon capture materials are crucial for managing the CO<sub>2</sub> level in the atmosphere. The past focus was on increasing adsorption capacities. It is widely known that controlling the heat of adsorption (ΔH<sub>ads</sub> ) is equally important. If it is too low, CO<sub>2</sub> uptake takes place at unfavorable conditions and with insufficient selectivity. If it is too high, chemisorption occurs, and the materials can hardly be regenerated. The conventional approach for influencing ΔH<sub>ads</sub> is the modification of the adsorbing center. This paper proposes an alternative strategy. The hypothesis is that fine-tuning of the molecular environment around the adsorbing center is a powerful tool for the adjustment of CO<sub>2</sub> -binding properties. Via click chemistry, any desired neighboring group (NG) can be incorporated on the surfaces of the nanoporous organosilica model materials. Passive NGs induce a change in the polarity of the surface, whereas active NGs are capable of direct interaction with the active center/CO<sub>2</sub> pair. The effects on ΔH<sub>ads</sub> and on the selectivity are studied. A situation can be realized which resembles frustrated Lewis acid-base pairs, and the investigation of the binding-species by solid-state NMR indicates that the push-pull effects could play an essential role not only in CO<sub>2</sub> adsorption but also in its activation. Adsorption ; Chemisorption ; Selectivity ; Nanoporous ; Materials science ; Carbon fibers ; Lewis acids and bases ; Polarity (international relations) ; Chemical engineering ; Base (topology) ; Nanotechnology ; Chemical physics ; Physical chemistry ; Catalysis ; Organic chemistry ; Chemistry ; Composite material Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Mesoporous Materials and Catalysis
Authors: Xuan Yang | Frank Röminger | Michael Mastalerz
Source: Chemistry - A European Journal (article, 2021-08-10)
Field: Chemistry — Organic Chemistry

Contorted Heteroannulated Tetraareno[<i>a</i>,<i>d</i>,<i>j</i>,<i>m</i>]coronenes Fused polycyclic aromatic compounds are interesting materials for organic electronics applications. To fine-tune photophysical or electrochemical properties, either various substituents can be attached or heteroatoms (such as N or S) can be incorporated into the fused aromatic backbone. Coronenes and heterocoronenes are promising compounds in this respect. Up until now, the possibilities for varying the attached fused heteroaromatics at the coronene core were quite limited, and realizing both electron-withdrawing and -donating rings at the same time was very difficult. Here, a series of pyridine, anisole and thiophene annulated tetraareno[a,d,j,m]coronenes has been synthesized by a facile two-step route that is a combination of Suzuki-Miyaura cross-coupling and a following cyclization step, starting from three different diarenoperylene dibromides. The contorted molecular π-planes of the obtained cata-condensed tetraarenocoronenes were analyzed by single-crystal X-ray crystallography, and the photophysical and electrochemical properties were systematically investigated by UV/Vis spectroscopy and cyclovoltammetry. Heteroatom ; Coronene ; Thiophene ; Anisole ; Pyridine ; Electrochemistry ; Chemistry ; Organic electronics ; Crystal structure ; Aromaticity ; Molecule ; Crystallography ; Combinatorial chemistry ; Materials science ; Polymer chemistry ; Organic chemistry ; Physical chemistry ; Physics ; Ring (chemistry) ; Catalysis Synthesis and Properties of Aromatic Compounds ; Organic Electronics and Photovoltaics ; Luminescence and Fluorescent Materials
Authors: Roland Taschner | Patrick Knaack | Robert Liska
Source: Journal of Polymer Science (article, 2021-07-10)
Field: Chemistry — Organic Chemistry

Bismuthonium‐ and pyrylium‐based radical induced cationic frontal polymerization of epoxides Abstract Cationic polymerization is a powerful tool when it comes to adhesive, coating, composite, and bulk material production. A variety of monomers is suitable for this technique, however epoxy‐based systems are used in many applications, due to their high reactivity and versatility. With the introduction of the radical induced cationic frontal polymerization (RICFP), an even more efficient pathway to cure epoxides and with it a variety of new applications was obtained. The prevailing initiator class for RICFP applications is the iodonium salt. Decades of research and fine‐tuning of the formulations lead to a highly effective and versatile initiator system. With the introduction of bismuth‐ and oxygen‐based onium salts for frontal polymerization, the well‐known iodonium salt is challenged. Bismuthonium hexafluoroantimonates shows high rate of polymerization and conversions of 84% in an epoxy system. The advantage of bismuthonium‐based systems is the pot life of the formulations, which can be cured at the press of a button. In this study, iodonium salts last around 3 days before a significant viscosity increase is measured, while the bismuthonium initiator lasts over 10 times as long with no significant drop in reactivity or frontal velocity. Cationic polymerization ; Polymerization ; Polymer chemistry ; Chemistry ; Monomer ; Radical polymerization ; Epoxy ; Organic chemistry ; Polymer Photopolymerization techniques and applications ; Photochromic and Fluorescence Chemistry ; Advanced Polymer Synthesis and Characterization