jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wei He | Shohei Tashiro | Mitsuhiko Shionoya
Source: Chemical Science (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Highly selective acid-catalyzed olefin isomerization of limonene to terpinolene by kinetic suppression of overreactions in a confined space of porous metal–macrocycle frameworks Natural enzymes control the intrinsic reactivity of chemical reactions in the natural environment, giving only the necessary products. In recent years, challenging research on the reactivity control of terpenes with structural diversity using artificial host compounds that mimic such enzymatic reactions has been actively pursued. A typical example is the acid-catalyzed olefin isomerization of (+)-limonene, which generally gives a complex mixture due to over-isomerization to thermodynamically favored isomers. Herein we report a highly controlled conversion of (+)-limonene by kinetic suppression of over-isomerization in a confined space of a porous metal-macrocycle framework (MMF) equipped with a Brønsted acid catalyst. The terminal double bond of (+)-limonene migrated to one neighbor, preferentially producing terpinolene. This reaction selectivity was in stark contrast to the homogeneous acid-catalyzed reaction in bulk solution and to previously reported catalytic reactions. X-ray structural analysis and examination of the reaction with adsorption inhibitors suggest that the reactive substrates may bind non-covalently to specific positions in the confined space of the MMF, thereby inhibiting the over-isomerization reaction. The nanospaces of the MMF with substrate binding ability are expected to enable highly selective synthesis of a variety of terpene compounds. Isomerization ; Catalysis ; Olefin fiber ; Metal-organic framework ; Porosity ; Kinetic energy ; Limonene ; Photochemistry ; Chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Chromatography ; Physics ; Adsorption Porphyrin and Phthalocyanine Chemistry ; Surface Chemistry and Catalysis ; Polyoxometalates: Synthesis and Applications
Authors: Bartosz Puzio | Maciej Manecki
Source: Contributions to Mineralogy and Petrology (article, 2022-10-25)
Field: Materials Science — Materials Chemistry

The prediction method for standard enthalpies of apatites using the molar volume, lattice energy, and linear correlations from existing experimental data Abstract Experimental data of thermodynamic state functions and molar volume for phosphate, arsenate, and vanadate apatites containing Ca, Sr, Ba, Pb, end Cd at the cationic positions Me 2+ and F, OH, Cl, Br, and I at the halide position X were collected. The apatite supergroup splits into distinct subgroups (populations) constituted by Me 10 (AO 4 ) 6 X 2 with the same Me 2+ cations and tetrahedral AO 4 3− anions but with different anions at the X position. Linear relationships between various parameters within apatite subgroups are observed. The prediction method for standard enthalpies of apatites ( Δ H º f,el ) is based on regression analysis of the linear correlations within the subgroups between ΔH° f,el of apatites and their molar volume V m , lattice energy U POT , and ΔH° f,el of their anions AO 4 3− or X − . This allowed to predict 22 new ΔH ° f,el values for apatites and materials with an apatite structure. The prediction precision is comparable to the experimental uncertainty obtained when reproducing experimental data using calorimetric measurements or dissolution experiments and can be applied to a wider range of apatites than other methods. Apatite ; Arsenate ; Chemistry ; Lattice energy ; Dissolution ; Tetrahedron ; Thermodynamics ; Lattice (music) ; Mineralogy ; Crystallography ; Inorganic chemistry ; Physical chemistry ; Crystal structure ; Physics X-ray Diffraction in Crystallography ; Thermal and Kinetic Analysis ; Metal Extraction and Bioleaching
Authors: Aaron Miller | David C. Johnson
Source: Journal of Materials Chemistry C (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Challenges in synthesis of heterostructures This article reviews synthetic approaches used to prepare heterostructures, outlining key steps, how experimental parameters are used to control reaction pathways, and challenges in controlling structure and composition at near-atomic scales. Heterojunction ; Materials science ; Key (lock) ; Nanotechnology ; Systems engineering ; Biochemical engineering ; Computer science ; Optoelectronics ; Engineering Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Inorganic Chemistry and Materials
Authors: Jieqiong Chen | Rui Guo | Xiaowei Wang | Chao Zhu | Guiming Cao | Lü You | Ruihuan Duan | Shreyash Hadke | Xun Cao | Teddy Salim | Pio John S. Buenconsejo | Manzhang Xu | Xiaoxu Zhao | Jiadong Zhou | Ya Deng | Qingsheng Zeng | Lydia Helena Wong | Jingsheng Chen | Fucai Liu | Zheng Liu
Source: ACS Nano (article, 2022-01-09)
Field: Materials Science — Materials Chemistry

Solid-Ionic Memory in a van der Waals Heterostructure Defect states dominate the performance of low-dimensional nanoelectronics, which deteriorate the serviceability of devices in most cases. But in recent years, some intriguing functionalities are discovered by defect engineering. In this work, we demonstrate a bifunctional memory device of a MoS<sub>2</sub>/BiFeO<sub>3</sub>/SrTiO<sub>3</sub> van der Waals heterostructure, which can be programmed and erased by solely one kind of external stimuli (light or electrical-gate pulse) via engineering of oxygen-vacancy-based solid-ionic gating. The device shows multibit electrical memory capability (>22 bits) with a large linearly tunable dynamic range of 7.1 × 10<sup>6</sup> (137 dB). Furthermore, the device can be programmed by green- and red-light illuminations and then erased by UV light pulses. Besides, the photoresponse under red-light illumination reaches a high photoresponsivity (6.7 × 10<sup>4</sup> A/W) and photodetectivity (2.12 × 10<sup>13</sup> Jones). These results highlighted solid-ionic memory for building up multifunctional electronic and optoelectronic devices. Ionic bonding ; Optoelectronics ; van der Waals force ; Materials science ; Heterojunction ; Nanoelectronics ; Nanotechnology ; Physics ; Ion ; Molecule Electronic and Structural Properties of Oxides ; Advanced Memory and Neural Computing ; Gas Sensing Nanomaterials and Sensors
Authors: Shu Zhu | Tianwen Yan | Xin‐Lin Huang | Elwathig A.M. Hassan | Jianfeng Zhou | Sen Zhang | Mengyun Xiong | Muhuo Yu | Zhaomin Li
Source: RSC Advances (article, 2022-01-01)
Field: Materials Science — Biomaterials

Bioinspired nacre-like PEEK material with superior tensile strength and impact toughness A bioinspired PEEK material with hard "bricks" of nanoscale lamellae and micron-scale deformed spherulites bonded by soft "mortar" of a rigid amorphous fraction was produced with a pressure-induced flow (PIF) processing applied in the solid-state. Novel mechanisms were proposed for the marked and simultaneous improvement in the strength and toughness, where the tensile strength and impact strength could be increased to ∼200% and ∼450%, respectively. On one hand, the rotation, recombination and restacking of the crystalline blocks formed an oriented and stratified morphology similar to the "brick-and-mortar" structure in nacre, and resulted in the confined crack propagations and the tortuous energy dissipating paths. On the other hand, the PIF-relaxation due to the newly generated rigid amorphous fraction further contributed to the improvement of the impact strength. The efficiency of enhancement could be controlled by the molding temperature, the compression ratio, and the volume fraction of chopped carbon fiber. As a result, PIF-processing might endow the PEEK material with improved mechanical matching with the surrounding tissues and extended service life in biomedical applications while retaining excellent biocompatibility with no external substances introduced. Peek ; Materials science ; Composite material ; Toughness ; Ultimate tensile strength ; Nanoscopic scale ; Amorphous solid ; Toughening ; Fracture toughness ; Polymer ; Nanotechnology ; Chemistry Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Building materials and conservation
Authors: Bohayra Mortazavi | Fazel Shojaei | M. Yagmurcukardes | Meysam Makaremi | Xiaoying Zhuang
Source: Energies (article, 2022-07-28)
Field: Materials Science — Materials Chemistry

A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS3, ZrSe3 and ZrTe3 Monolayers In a recent advance, zirconium triselenide (ZrSe3) nanosheets with anisotropic and strain-tunable excitonic response were experimentally fabricated. Motivated by the aforementioned progress, we conduct first-principle calculations to explore the structural, dynamic, Raman response, electronic, single-layer exfoliation energies, and mechanical features of the ZrX3 (X = S, Se, Te) monolayers. Acquired phonon dispersion relations reveal the dynamical stability of the ZrX3 (X = S, Se, Te) monolayers. In order to isolate single-layer crystals from bulk counterparts, exfoliation energies of 0.32, 0.37, and 0.4 J/m2 are predicted for the isolation of ZrS3, ZrSe3, and ZrTe3 monolayers, which are comparable to those of graphene. ZrS3 and ZrSe3 monolayers are found to be indirect gap semiconductors, with HSE06 band gaps of 1.93 and 1.01 eV, whereas the ZrTe3 monolayer yields a metallic character. It is shown that the ZrX3 nanosheets are relatively strong, but with highly anisotropic mechanical responses. This work provides a useful vision concerning the critical physical properties of ZrX3 (X = S, Se, Te) nanosheets. Monolayer ; Exfoliation joint ; Materials science ; Raman spectroscopy ; Semiconductor ; Condensed matter physics ; Band gap ; Phonon ; Anisotropy ; Graphene ; Nanotechnology ; Chemical physics ; Optoelectronics ; Chemistry ; Optics ; Physics 2D Materials and Applications ; MXene and MAX Phase Materials ; Perovskite Materials and Applications
Authors: Evi Christodoulou | Maria Notopoulou | Eirini A. Nakiou | Margaritis Kostoglou | Panagiotis Barmpalexis | Dimitrios Ν. Bikiaris
Source: International Journal of Molecular Sciences (article, 2022-12-06)
Field: Materials Science — Biomaterials

Branched Poly(ε-caprolactone)-Based Copolyesters of Different Architectures and Their Use in the Preparation of Anticancer Drug-Loaded Nanoparticles Limitations associated with the use of linear biodegradable polyesters in the preparation of anticancer nano-based drug delivery systems (nanoDDS) have turned scientific attention to the utilization of branched-chain (co-)polymers. In this context, the present study evaluates the use of novel branched poly(ε-caprolactone) (PCL)-based copolymers of different architectures for the preparation of anticancer nanoparticle (NP)-based formulations, using paclitaxel (PTX) as a model drug. Specifically, three PCL-polyol branched polyesters, namely, a three-arm copolymer based on glycerol (PCL-GLY), a four-arm copolymer based on pentaerythritol (PCL-PE), and a five-arm copolymer based on xylitol (PCL-XYL), were synthesized via ring-opening polymerization and characterized by proton nuclear magnetic resonance (<sup>1</sup>H-NMR), gel permeation chromatography (GPC), intrinsic viscosity, differential scanning calorimetry (DSC), X-ray diffraction (XRD), and Fourier-transform infrared (FT-IR) spectroscopy and cytotoxicity. Then, PTX-loaded NPs were prepared by an oil-in-water emulsion. The size of the obtained NPs varied from 200 to 300 nm, while the drug was dispersed in crystalline form in all formulations. High encapsulation efficiency and high yields were obtained in all cases, while FTIR analysis showed no molecular drug polymer. Finally, in vitro drug release studies showed that the studied nanocarriers significantly enhanced the dissolution rate and extent of the drug. Polycaprolactone ; Differential scanning calorimetry ; Caprolactone ; Gel permeation chromatography ; Materials science ; Polymer ; Nanocarriers ; Nanoparticle ; Drug delivery ; Copolymer ; Fourier transform infrared spectroscopy ; Polyester ; Polymer chemistry ; Biocompatibility ; Polymerization ; Chemical engineering ; Chemistry ; Organic chemistry ; Nanotechnology biodegradable polymer synthesis and properties ; Nanoparticle-Based Drug Delivery ; Advanced Polymer Synthesis and Characterization
Authors: Tetsuya Fukushima | H. Akai | Toyohiro Chikyow | Hiori Kino
Source: Physical Review Materials (article, 2022-02-17)
Field: Materials Science — Materials Chemistry

Automatic exhaustive calculations of large material space by Korringa-Kohn-Rostoker coherent potential approximation method applied to equiatomic quaternary high entropy alloys Automatic exhaustive exploration of a large material space by high-performance supercomputers is crucial for developing new functional materials. We demonstrated the efficiency of high-throughput calculations using the all-electron Korringa-Kohn-Rostoker coherent potential approximation method with the density functional theory for the large material space consisting of quaternary high entropy alloys, which are nonstoichiometric and substitutionally disordered materials. The exhaustive calculations were performed for 147 630 systems based on the AkaiKKR program package and supercomputer Fugaku, where the numerical parameters and self-consistent convergence are automatically controlled. The large material database including the total energies, magnetization, Curie temperature, and residual resistivity was constructed by our calculations. We used frequent itemset mining to identify the characteristics of parcels in magnetization and Curie temperature space. We also identified the elements that enhance the magnetization and Curie temperature and clarified the rough dependence of the elements through regression modeling of the residual resistivity. Curie temperature ; Coherent potential approximation ; Materials science ; Magnetization ; Curie ; Condensed matter physics ; Residual ; High entropy alloys ; Entropy (arrow of time) ; Electrical resistivity and conductivity ; Residual resistivity ; Statistical physics ; Thermodynamics ; Electronic structure ; Ferromagnetism ; Physics ; Mathematics ; Microstructure ; Quantum mechanics ; Algorithm ; Metallurgy ; Magnetic field Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; High Entropy Alloys Studies
Authors: Qimin Wang | Xiaoying Zhuang
Source: Engineering With Computers (article, 2022-08-25)
Field: Materials Science — Materials Chemistry

A CNN-based surrogate model of isogeometric analysis in nonlocal flexoelectric problems Abstract We proposed a convolutional neural network (CNN)-based surrogate model to predict the nonlocal response for flexoelectric structures with complex topologies. The input, i.e. the binary images, for the CNN is obtained by converting geometries into pixels, while the output comes from simulations of an isogeometric (IGA) flexoelectric model, which in turn exploits the higher-order continuity of the underlying non-uniform rational B-splines (NURBS) basis functions to fast computing of flexoelectric parameters, e.g., electric gradient, mechanical displacement, strain, and strain gradient. To generate the dataset of porous flexoelectric cantilevers, we developed a NURBS trimming technique based on the IGA model. As for CNN construction, the key factors were optimized based on the IGA dataset, including activation functions, dropout layers, and optimizers. Then the cross-validation was conducted to test the CNN’s generalization ability. Last but not least, the potential of the CNN performance has been explored under different model output sizes and the corresponding possible optimal model layout is proposed. The results can be instructive for studies on deep learning of other nonlocal mech-physical simulations. Isogeometric analysis ; Convolutional neural network ; Computer science ; Basis function ; Generalization ; Surrogate model ; Binary number ; Algorithm ; Topology (electrical circuits) ; Applied mathematics ; Mathematics ; Mathematical optimization ; Artificial intelligence ; Mathematical analysis ; Structural engineering ; Finite element method Nonlocal and gradient elasticity in micro/nano structures ; Model Reduction and Neural Networks ; Advanced Numerical Analysis Techniques
Authors: Sara Cabanas Coimbra | Inês Sousa‐Oliveira | Inês Ferreira-Faria | Diana Peixoto | Miguel Pereira‐Silva | Ankita Mathur | Kiran D. Pawar | Faisal Raza | Priscila Gava Mazzola | Filipa Mascarenhas‐Melo | Francisco Veiga | Ana Cláudia Paiva‐Santos
Source: Cosmetics (article, 2022-08-08)
Field: Materials Science — Materials Chemistry

Safety Assessment of Nanomaterials in Cosmetics: Focus on Dermal and Hair Dyes Products Nanomaterials use in cosmetics is markedly enhancing, so their exposure and toxicity are important parameters to consider for their risk assessment. This review article provides an overview of the active cosmetic ingredients used for cosmetic application, including dermal cosmetics and also hair dye cosmetics, as well as their safety assessment, enriched with a compilation of the safety assessment tests available to evaluate the different types of toxicity. In fact, despite the increase in research and the number of papers published in the field of nanotechnology, the related safety assessment is still insufficient. To elucidate the possible effects that nanosized particles can have on living systems, more studies reproducing similar conditions to what happens in vivo should be conducted, particularly considering the complex interactions of the biological systems and active cosmetic ingredients to achieve newer, safer, and more efficient nanomaterials. Toward this end, ecological issues and the toxicological pattern should also be a study target. Cosmetics ; Risk analysis (engineering) ; Nanotechnology ; SAFER ; Biochemical engineering ; Nanomaterials ; Computer science ; Business ; Medicine ; Engineering ; Materials science ; Computer security ; Pathology Nanoparticles: synthesis and applications ; Effects and risks of endocrine disrupting chemicals ; Microplastics and Plastic Pollution
Authors: Charlotte Janßen | Tobias Boskamp | Lena Hauberg‐Lotte | Jens Behrmann | Sören‐Oliver Deininger | Mark Kriegsmann | Katharina Kriegsmann | Georg Steinbuß | H. Winter | Thomas Muley | Rita Casadonte | Jörg Kriegsmann | Peter Maaß
Source: PROTEOMICS - CLINICAL APPLICATIONS (article, 2022-03-03)
Field: Chemistry — Spectroscopy

Robust subtyping of non‐small cell lung cancer whole sections through MALDI mass spectrometry imaging Subtyping of the most common non-small cell lung cancer (NSCLC) tumor types adenocarcinoma (ADC) and squamous cell carcinoma (SqCC) is still a challenge in the clinical routine and a correct diagnosis is crucial for an adequate therapy selection. Matrix-assisted laser desorption/ionization (MALDI) mass spectrometry imaging (MSI) has shown potential for NSCLC subtyping but is subject to strong technical variability and has only been applied to tissue samples assembled in tissue microarrays (TMAs). To our knowledge, a successful transfer of a classifier from TMAs to whole sections, which are generated in the standard clinical routine, has not been presented in the literature as of yet. We introduce a classification algorithm using extensive preprocessing and a classifier (either a neural network or a linear discriminant analysis (LDA)) to robustly classify whole sections of ADC and SqCC lung tissue. The classifiers were trained on TMAs and validated and tested on whole sections. Vital for a successful application on whole sections is the extensive preprocessing and the use of whole sections for hyperparameter selection. The classification system with the neural network/LDA results in 99.0%/98.3% test accuracy on spectra level and 100.0%/100.0% test accuracy on whole section level, respectively, and, therefore, provides a powerful tool to support the pathologist's decision making process. The presented method is a step further towards a clinical application of MALDI MSI and artificial intelligence for subtyping of NSCLC tissue sections. Subtyping ; Mass spectrometry imaging ; Linear discriminant analysis ; Artificial intelligence ; Preprocessor ; Computer science ; Tissue microarray ; Lung cancer ; MALDI imaging ; Adenocarcinoma ; Classifier (UML) ; Pattern recognition (psychology) ; Mass spectrometry ; Pathology ; Matrix-assisted laser desorption/ionization ; Medicine ; Cancer ; Internal medicine ; Immunohistochemistry ; Chemistry ; Chromatography Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Molecular Biology Techniques and Applications
Authors: Karteek K. Bejagam | Nevin S. Gupta | Kwan-Soo Lee | Carl N. Iverson | Babetta L. Marrone | Ghanshyam Pilania
Source: Polymers (article, 2022-01-17)
Field: Materials Science — Biomaterials

Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations Polyhydroxyalkanoates (PHAs) have emerged as a promising class of biosynthesizable, biocompatible, and biodegradable polymers to replace petroleum-based plastics for addressing the global plastic pollution problem. Although PHAs offer a wide range of chemical diversity, the structure-property relationships in this class of polymers remain poorly established. In particular, the available experimental data on the mechanical properties is scarce. In this contribution, we have used molecular dynamics simulations employing a recently developed forcefield to predict chemical trends in mechanical properties of PHAs. Specifically, we make predictions for Young's modulus, and yield stress for a wide range of PHAs that exhibit varying lengths of backbone and side chains as well as different side chain functional groups. Deformation simulations were performed at six different strain rates and six different temperatures to elucidate their influence on the mechanical properties. Our results indicate that Young's modulus and yield stress decrease systematically with increase in the number of carbon atoms in the side chain as well as in the polymer backbone. In addition, we find that the mechanical properties were strongly correlated with the chemical nature of the functional group. The functional groups that enhance the interchain interactions lead to an enhancement in both the Young's modulus and yield stress. Finally, we applied the developed methodology to study composition-dependence of the mechanical properties for a selected set of binary and ternary copolymers. Overall, our work not only provides insights into rational design rules for tailoring mechanical properties in PHAs, but also opens up avenues for future high throughput atomistic simulation studies geared towards identifying functional PHA polymer candidates for targeted applications. Polyhydroxyalkanoates ; Molecular dynamics ; Polymer ; Yield (engineering) ; Ternary operation ; Modulus ; Dynamic mechanical analysis ; Work (physics) biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Polymer crystallization and properties