jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mohamed M. Ashour | Mostafa Mabrouk | Islam E. Soliman | Hanan H. Beherei | Khairy T. Ereiba
Source: IET Nanobiotechnology (article, 2021-02-22)
Field: Materials Science — Materials Chemistry

Mesoporous silica nanoparticles prepared by different methods for biomedical applications: Comparative study In the current investigation, mesoporous silica nanoparticles were obtained by various techniques, namely sol-gel (S1), micro-emulsion (S2) and hydrothermal synthesis (S3). The effect of those methods on the final features of the obtained mesoporous silica nanoparticles was studied. The obtained nanoparticles were investigated by TEM, BET surface area, Zetasizer, XRD and FTIR. The preparation method effect was evaluated on the drug release behaviour using doxycycline hyclate as a model drug. In addition, the degree of their compatibility against Saos-2 cell line was also determined. The morphology and microstructure of silica nanoparticles were found to be dependent on the utilised method. Those techniques produced particles with particle sizes of 50, 30-20 and 15 nm and also surface areas of 111.04, 164 and 538.72 m<sup>2</sup> /g, respectively, for S1, S2 and S3. However, different preparation methods showed no remarkable changes for the physical and chemical integrities. The drug release test showed faster release from S2 compared with S1 and S3, which make them more applicable in cases require large doses for short periods. However, the release behaviour of S3 was satisfied for treatments which require long period with relatively highest release rate. The preparation method influenced the cell viability as S1 and S2 showed acceptable cell cytotoxicity compared with S3. Nanoparticle ; Mesoporous silica ; Materials science ; Particle size ; Mesoporous material ; Chemical engineering ; Emulsion ; Fourier transform infrared spectroscopy ; Hydrothermal circulation ; Nanotechnology ; Silicon dioxide ; Nuclear chemistry ; Chemistry ; Organic chemistry ; Composite material ; Catalysis Mesoporous Materials and Catalysis ; Nanoparticle-Based Drug Delivery ; Clay minerals and soil interactions
Authors: Aîcha Jani | Mark Busch | J. Benedikt Mietner | Jacques Ollivier | Markus Appel | Bernhard Frick | Jean-Marc Zanotti | Aziz Ghoufi | Patrick Huber | Michael Fröba | Denis Morineau
Source: The Journal of Chemical Physics (article, 2021-03-03)
Field: Materials Science — Materials Chemistry

Dynamics of water confined in mesopores with variable surface interaction We have investigated the dynamics of liquid water confined in mesostructured porous silica (MCM-41) and periodic mesoporous organosilicas (PMOs) by incoherent quasielastic neutron scattering experiments. The effect of tuning the water/surface interaction from hydrophilic to more hydrophobic on the water mobility, while keeping the pore size in the range 3.5 nm-4.1 nm, was assessed from the comparative study of three PMOs comprising different organic bridging units and the purely siliceous MCM-41 case. An extended dynamical range was achieved by combining time-of-flight (IN5B) and backscattering (IN16B) quasielastic neutron spectrometers providing complementary energy resolutions. Liquid water was studied at regularly spaced temperatures ranging from 300 K to 243 K. In all systems, the molecular dynamics could be described consistently by the combination of two independent motions resulting from fast local motion around the average molecule position and the confined translational jump diffusion of its center of mass. All the molecules performed local relaxations, whereas the translational motion of a fraction of molecules was frozen on the experimental timescale. This study provides a comprehensive microscopic view on the dynamics of liquid water confined in mesopores, with distinct surface chemistries, in terms of non-mobile/mobile fraction, self-diffusion coefficient, residence time, confining radius, local relaxation time, and their temperature dependence. Importantly, it demonstrates that the strength of the water/surface interaction determines the long-time tail of the dynamics, which we attributed to the translational diffusion of interfacial molecules, while the water dynamics in the pore center is barely affected by the interface hydrophilicity. Quasielastic neutron scattering ; Molecular dynamics ; Neutron scattering ; Molecule ; Mesoporous material ; Relaxation (psychology) ; Porosity ; Porous medium Mesoporous Materials and Catalysis ; Material Dynamics and Properties ; Phase Equilibria and Thermodynamics
Authors: Eleftherios Lambros | Saswata Dasgupta | Etienne Palos | Steven Swee | Jie Hu | Francesco Paesani
Source: Journal of Chemical Theory and Computation (article, 2021-08-09)
Field: Materials Science — Materials Chemistry

General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study We present a general framework for the development of data-driven many-body (MB) potential energy functions (MB-QM PEFs) that represent the interactions between small molecules at an arbitrary quantum-mechanical (QM) level of theory. As a demonstration, a family of MB-QM PEFs for water is rigorously derived from density functionals belonging to different rungs across Jacob's ladder of approximations within density functional theory (MB-DFT) and from Møller-Plesset perturbation theory (MB-MP2). Through a systematic analysis of individual MB contributions to the interaction energies of water clusters, we demonstrate that all MB-QM PEFs preserve the same accuracy as the corresponding <i>ab initio</i> calculations, with the exception of those derived from density functionals within the generalized gradient approximation (GGA). The differences between the DFT and MB-DFT results are traced back to density-driven errors that prevent GGA functionals from accurately representing the underlying molecular interactions for different cluster sizes and hydrogen-bonding arrangements. We show that this shortcoming may be overcome, within the MB formalism, by using density-corrected functionals (DC-DFT) that provide a more consistent representation of each individual MB contribution. This is demonstrated through the development of a MB-DFT PEF derived from DC-PBE-D3 data, which more accurately reproduce the corresponding <i>ab initio</i> results. Quantum ; Computer science ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Quantum, superfluid, helium dynamics ; Quantum Computing Algorithms and Architecture
Authors: Kai Ren | Ruxin Zheng | Jin Yu | Qingyun Sun | Jianping Li
Source: Frontiers in Chemistry (article, 2021-11-19)
Field: Materials Science — Materials Chemistry

Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst For the few years, two-dimensional (2D) materials have aroused general focus. In order to expand the properties and application range of 2D materials, two different layered materials are usually combined into heterostructure through van der Waals (vdW) interaction. In this research, based on first-principles simulation, we propose CdO/Arsenene (CdO/As) vdW heterostructure as a semiconductor possessing a direct bandgap by 2.179 eV. Besides, the CdO/As vdW heterostructure presents type-II band alignment, which can be used as a remarkable photocatalyst. Importantly, the CdO/As heterostructure demonstrates a direct Z-type principle photocatalyst by exploring the band bending mechanism in the heterostructure. Furthermore, we calculated the light absorption characteristics of CdO/As vdW heterostructure by optical absorption spectrum and conversion efficiency of a novel solar-to-hydrogen efficiency (<i>η</i> <sub>STH</sub>) about 11.67%, which is much higher than that of other 2D photocatalysts. Our work can provide a theoretical guidance for the designing of Z-scheme photocatalyst. Heterojunction ; Materials science ; van der Waals force ; Semiconductor ; Band bending ; Photocatalysis ; Optoelectronics ; Band gap ; Direct and indirect band gaps ; Absorption (acoustics) ; Nanotechnology ; Water splitting ; Chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques
Authors: Sebastian Ulrich | Xiaopu Wang | Markus Rottmar | René M. Rossi | Bradley J. Nelson | Nico Bruns | Ralph Müller | Katharina Maniura‐Weber | Xiao‐Hua Qin | Luciano F. Boesel
Source: Small (article, 2021-05-24)
Field: Materials Science — Materials Chemistry

Nano‐3D‐Printed Photochromic Micro‐Objects Molecular photoswitches that can reversibly change color upon irradiation are promising materials for applications in molecular actuation and photoresponsive materials. However, the fabrication of photochromic devices is limited to conventional approaches such as mold casting and spin-coating, which cannot fabricate complex structures. Reported here is the first photoresist for direct laser writing of photochromic 3D micro-objects via two-photon polymerization. The integration of photochromism into thiol-ene photo-clickable resins enables rapid two-photon laser processing of highly complex microstructures and facile postmodification using a series of donor-acceptor Stenhouse adduct (DASA) photoswitches with different excitation wavelengths. The versatility of thiol-ene photo-click reactions allows fine-tuning of the network structure and physical properties as well as the type and concentration of DASA. When exposed to visible light, these microstructures exhibit excellent photoresponsiveness and undergo reversible color-changing via photoisomerization. It is demonstrated that the fluorescence variations of DASAs can be used as a reporter of photoswitching and thermal recovery, allowing the reading of DASA-containing sub-micrometric structures in 3D. This work delivers a new approach for custom microfabrication of 3D photochromic objects with molecularly engineered color and responsiveness. Photochromism ; Materials science ; Microfabrication ; Photoresist ; Photoisomerization ; Nanotechnology ; Fabrication ; Photochemistry ; Chemistry ; Isomerization ; Organic chemistry ; Catalysis Photochromic and Fluorescence Chemistry ; Supramolecular Self-Assembly in Materials ; Photoreceptor and optogenetics research
Authors: Jingran Zhang | Yan Jia | Xinyi Xing | Mengmei Qin | Zibo Wu | Yingqian Zhong | Lele Liu | Shuqing Sun | Peng Li | Haiyuan Wang | G. Zhao
Source: SmartMat (article, 2021-07-30)
Field: Materials Science — Materials Chemistry

A novel lysosome‐localized fluorescent probe with aggregation‐induced emission without alkalinizing effect Abstract Herein, a novel small molecule probe, tetraphenylethylene‐cystein (TPE‐Cys), was rationally designed and developed for the intracellular lysosome localization. The combination of tetraphenylethylene and cysteine serve as a novel strategy for lysosome‐targeting, with significant aggregation‐induced emission increases with the proportion of water by as high as 25‐folds. Biofluorescence imaging experiments show that the probe TPE‐Cys has a good colocalization effect with the commercially available lysotracker red, with a Pearson correlation coefficient of 0.91. In addition, we also demonstrate that TPE‐Cys has good light stability. TPE‐Cys, as a neutral compound, is free of alkalinizing effect when applied in lysosome localization. Moreover, molecular dynamics simulations and density function theories are employed to explore the detailed aggregation process and the mechanism of TPE‐Cys aggregation in water solution. The mechanism of lysosome localization of probe TPE‐Cys was explained by cellular endocytosis process and the formation of larger particle in the more acidic environment of lysosomes. This work not only demonstrates an efficient strategy for the construction of fluorescent probes for lysosome localization, but also indicates that they are promising as live cell imaging tools. Lysosome ; Tetraphenylethylene ; Chemistry ; Biophysics ; Endocytosis ; Colocalization ; Fluorescence ; BODIPY ; Aggregation-induced emission ; Cell biology ; Cell ; Biochemistry ; Biology Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Synthesis and Properties of Aromatic Compounds
Authors: Maria G. Babashkina | Antonio Frontera | Alexander V. Kertman | Yasemin Saygıdeğer | S. Murugavel | Damir A. Safin
Source: Journal of the Iranian Chemical Society (article, 2021-06-09)
Field: Chemistry — Physical and Theoretical Chemistry

Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study Intermolecular force ; Supramolecular chemistry ; Hydrogen bond ; Intramolecular force ; Favipiravir ; Chemistry ; Crystallography ; Density functional theory ; Ring (chemistry) ; Aromaticity ; Crystal structure ; Molecule ; Atoms in molecules ; Crystal engineering ; Computational chemistry ; Stereochemistry ; Organic chemistry Crystallography and molecular interactions ; Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection
Authors: Kamila Pyra | Karolina A. Tarach | Kinga Góra‐Marek
Source: Applied Catalysis B: Environmental (article, 2021-06-01)
Field: Chemistry — Inorganic Chemistry

Towards a greater olefin share in polypropylene cracking – Amorphous mesoporous aluminosilicate competes with zeolites For plastic waste cracking the path for production of high olefins yield without loose in gasoline fraction is an intriguing option. Among the commercial FAU zeolites of different properties and mesoporous HAlMCM-48 materials, the catalysts of polypropylene (PP) cracking being able to operate in low-temperature regime was searched. The aim was to investigate the effects of the presence of mesopore system in the context of internal and external acidic features on PP cracking. The advanced operando FT-IR and UV–vis characterization coupled with GC and MS analysis offered insight into the nature of active species during cracking reaction as well as into the nature of coke deposit formed after reaction. The results for series of FAU zeolites were faced with mesoporous HAIMCM-48 as the catalyst of similar cracking competence, as it will be documented. Fluid catalytic cracking ; Mesoporous material ; Cracking ; Coke ; Olefin fiber ; Materials science ; Polypropylene ; Zeolite ; Aluminosilicate ; Amorphous solid ; Chemical engineering ; Catalysis ; Crazing ; Context (archaeology) ; Organic chemistry ; Composite material ; Metallurgy ; Chemistry ; Polymer Zeolite Catalysis and Synthesis ; Concrete and Cement Materials Research ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Linda Ritzen | Vincenzo Montano | Santiago J. García
Source: Polymers (article, 2021-01-19)
Field: Materials Science — Polymers and Plastics

3D Printing of a Self-Healing Thermoplastic Polyurethane through FDM: From Polymer Slab to Mechanical Assessment The use of self-healing (SH) polymers to make 3D-printed polymeric parts offers the potential to increase the quality of 3D-printed parts and to increase their durability and damage tolerance due to their (on-demand) dynamic nature. Nevertheless, 3D-printing of such dynamic polymers is not a straightforward process due to their polymer architecture and rheological complexity and the limited quantities produced at lab-scale. This limits the exploration of the full potential of self-healing polymers. In this paper, we present the complete process for fused deposition modelling of a room temperature self-healing polyurethane. Starting from the synthesis and polymer slab manufacturing, we processed the polymer into a continuous filament and 3D printed parts. For the characterization of the 3D printed parts, we used a compression cut test, which proved useful when limited amount of material is available. The test was able to quasi-quantitatively assess both bulk and 3D printed samples and their self-healing behavior. The mechanical and healing behavior of the 3D printed self-healing polyurethane was highly similar to that of the bulk SH polymer. This indicates that the self-healing property of the polymer was retained even after multiple processing steps and printing. Compared to a commercial 3D-printing thermoplastic polyurethane, the self-healing polymer displayed a smaller mechanical dependency on the printing conditions with the added value of healing cuts at room temperature. Materials science ; Polymer ; Polyurethane ; Composite material ; Thermoplastic polyurethane ; Fused deposition modeling ; 3D printing ; Thermoplastic ; 3d printed ; Self-healing ; Rheology ; Biomedical engineering Polymer composites and self-healing ; Additive Manufacturing and 3D Printing Technologies ; Advanced Polymer Synthesis and Characterization
Authors: Gyanendra Singh | Edouard Lesne | D. Winkler | T. Claeson | Thilo Bauch | Ф. Ломбарди | Andrea D. Caviglia | Alexei Kalaboukhov
Source: Nanomaterials (article, 2021-02-04)
Field: Materials Science — Materials Chemistry

Nanopatterning of Weak Links in Superconducting Oxide Interfaces The interface between two wide band-gap insulators, LaAlO3 and SrTiO3 (LAO/STO), hosts a quasi-two-dimensional electron gas (q2DEG), two-dimensional superconductivity, ferromagnetism, and giant Rashba spin-orbit coupling. The co-existence of two-dimensional superconductivity with gate-tunable spin-orbit coupling and multiband occupation is of particular interest for the realization of unconventional superconducting pairing. To investigate the symmetry of the superconducting order parameter, phase sensitive measurements of the Josephson effect are required. We describe an approach for the fabrication of artificial superconducting weak links at the LAO/STO interface using direct high-resolution electron beam lithography and low-energy argon ion beam irradiation. The method does not require lift-off steps or sacrificial layers. Therefore, resolution is only limited by the electron beam lithography and pattern transfer. We have realized superconducting weak links with a barrier thickness of 30-100 nm. The barrier transparency of the weak links can be controlled by the irradiation dose and further tuned by a gate voltage. Our results open up new possibilities for the realization of quantum devices in oxide interfaces. Superconductivity ; Materials science ; Condensed matter physics ; Electron-beam lithography ; Pairing ; Ferromagnetism ; Oxide ; Proximity effect (electron beam lithography) ; Optoelectronics ; Physics ; Nanotechnology ; Resist Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics
Authors: Huifang Ai | Qianlong Kang | Wei Wang | Kai Guo | Zhongyi Guo
Source: Sensors (article, 2021-07-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multi-Beam Steering for 6G Communications Based on Graphene Metasurfaces As communication technology is entering the 6G era, a great demand for high-performance devices operating in the terahertz (THz) band has emerged. As an important part of 6G technology, indoor communication requires multi-beam steering and tracking to serve multi-users. In this paper, we have designed a graphene metasurface that can realize multi-beam steering for directional radiations. The designed metasurface consists of graphene ribbons, dielectric spacer, and metal substrate. By designing the graphene ribbons and controlling the applied voltage on them, we have obtained single-, double-, and triple-beam steering. In addition, we have also numerically calculated the far-field distributions of the steered multi-beam with a diffraction distance of 2 m. Our design has potential applications in future indoor directional 6G communications. Beam steering ; Graphene ; Terahertz radiation ; Beam (structure) ; Materials science ; Optoelectronics ; Optics ; Tracking (education) ; Computer science ; Diffraction ; Nanotechnology ; Physics Metamaterials and Metasurfaces Applications ; Advanced Wireless Communication Technologies ; Advanced Antenna and Metasurface Technologies
Authors: Haoran Xu | Jingbo Ma | Peng Tan | Zhen Wu | Yanxiang Zhang | Meng Ni | Jin Xuan
Source: Energy Conversion and Management (article, 2021-01-18)
Field: Materials Science — Materials Chemistry

Enabling thermal-neutral electrolysis for CO2-to-fuel conversions with a hybrid deep learning strategy Electrolysis ; Renewable energy ; Process engineering ; Thermal ; Process (computing) ; Computer science ; Nuclear engineering ; Chemistry ; Thermodynamics ; Electrical engineering ; Engineering ; Electrode ; Physics ; Electrolyte Advancements in Solid Oxide Fuel Cells ; CO2 Reduction Techniques and Catalysts ; Chemical Looping and Thermochemical Processes
Authors: Ghada Bassioni | Reham Farid | Mayar Mohamed | Rawia M. Hammouda | Fritz E. Kühn
Source: Materials Advances (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

Effect of different parameters on caustic magnesia hydration and magnesium hydroxide rheology: a review Magnesium oxide and magnesium hydroxide are two compounds that have favorable properties leading to their use in many industrial applications. Magnesium ; Rheology ; Caustic (mathematics) ; Materials science ; Chemistry ; Metallurgy ; Inorganic chemistry ; Composite material ; Mathematics Magnesium Oxide Properties and Applications ; Bone Tissue Engineering Materials ; Concrete and Cement Materials Research
Authors: Junhui Lu | Huimin Zhang | Jinhui Yu | Dezun Shan | Ji Qi | Jiawen Chen | Hongwei Song | Minghui Yang
Source: Journal of Chemical Information and Modeling (article, 2021-08-11)
Field: Materials Science — Materials Chemistry

Predicting Rate Constants of Hydroxyl Radical Reactions with Alkanes Using Machine Learning The hydrogen abstraction reactions of the hydroxyl radical with alkanes play an important role in combustion chemistry and atmospheric chemistry. However, site-specific reaction constants are difficult to obtain experimentally and theoretically. Recently, machine learning has proved its ability to predict chemical properties. In this work, a machine learning approach is developed to predict the temperature-dependent site-specific rate constants of the title reactions. Multilayered neural network (NN) models are developed by training the site-specific rate constants of 11 reactions, and several schemes are designed to improve the prediction accuracy. The results show that the proposed NN models are robust in predicting the site-specific and overall rate constants. Reaction rate constant ; Hydroxyl radical ; Hydrogen atom abstraction ; Artificial neural network ; Combustion ; Chemistry ; Work (physics) ; Abstraction ; Computer science ; Hydrogen ; Thermodynamics ; Computational chemistry ; Machine learning ; Radical ; Physical chemistry ; Organic chemistry ; Kinetics ; Physics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Computational Drug Discovery Methods