jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lihui Luo | Ying Zhou | Xiaoling Xu | Shi Wang-Lin | Jiahao Hu | Guo Li | Xi Qu | Yifan Guo | Xin Tian | Syed Ahsan Ali Zaman | David Hui | Zuowan Zhou
Source: Nanotechnology Reviews (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Progress in construction of bio-inspired physico-antimicrobial surfaces Abstract Bacteria are widely distributed in the natural environment and the surfaces of objects, bringing about much trouble in our lives. Varies nanomaterials have been demonstrated good effect on killing microbe, but the consistency and stability seem to be improved. Recently, antibacterial effect on surfaces of some natural nanostructures was recognized, and more and more evidences were provided as a new type of bactericidal mechanism, the physical sterilization. The dragonfly and cicada wings have been found to possess the most exceptional antibacterial properties because of the specific nanostructure. Inspired by the biofunctions, researchers began to build a series of physico-antimicrobial surfaces on different materials to avoid the abuse of antibiotics and the environmental pollution of organic antibacterial agents. The physico-antimicrobial structure does not rely on chemical components, and a series of physico-antimicrobial models have been established. To deeply understand the physically bactericidal effect, this article reviews a series of natural and biomimetic physical antibacterial surfaces and makes reasonable expectations for the application of such composite materials in constructing physical antibacterial surfaces. Antimicrobial ; Nanotechnology ; Nanostructure ; Biochemical engineering ; Antibacterial activity ; Bacteria ; Chemistry ; Materials science ; Biology ; Microbiology ; Engineering Nanoparticles: synthesis and applications ; Nanoplatforms for cancer theranostics ; Nanotechnology research and applications
Authors: Zemin Zhang | Sarah A. Lindley | Dan Guevarra | Kevin Kan | Aniketa Shinde | John M. Gregoire | Weihua Han | Erqing Xie | Joel A. Haber | Jason K. Cooper
Source: Advanced Functional Materials (article, 2020-05-04)
Field: Materials Science — Materials Chemistry

Fermi Level Engineering of Passivation and Electron Transport Materials for p‐Type CuBi<sub>2</sub>O<sub>4</sub> Employing a High‐Throughput Methodology Abstract Metal oxide semiconductors are promising for solar photochemistry if the issues of excessive charge carrier recombination and material degradation can be resolved, which are both influenced by surface quality and interface chemistry. Coating the semiconductor with an overlayer to passivate surface states is a common remedial strategy but is less desirable than application of a functional coating that can improve carrier extraction and reduce recombination while mitigating corrosion. In this work, a data‐driven materials science approach utilizing high‐throughput methodologies, including inkjet printing and scanning droplet electrochemical cell measurements, is used to create and evaluate multi‐element coating libraries to discover new classes of candidate passivation and electron‐selective contact materials for p‐type CuBi 2 O 4 . The optimized overlayer (Cu 1.5 TiO z ) improves the onset potential by 110 mV, the photocurrent by 2.8×, and the absorbed photon‐to‐current efficiency by 15.5% compared to non‐coated photoelectrodes. It is shown that these enhancements are related to reduced surface recombination through passivation of surface defect states as well as improved carrier extraction efficiency through Fermi level engineering. This work presents a generalizable, high‐throughput method to design and optimize passivation materials for a variety of semiconductors, providing a powerful platform for development of high‐performance photoelectrodes for incorporation into solar‐fuel generation systems. Passivation ; Materials science ; Overlayer ; Photocurrent ; Semiconductor ; Optoelectronics ; Coating ; Nanotechnology ; Solar cell ; Surface engineering ; Fermi level ; Carrier lifetime ; Electron ; Silicon ; Layer (electronics) ; Chemistry Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; Electronic and Structural Properties of Oxides
Authors: Ignacio Fdez. Galván | Gerardo Raggi | Roland Lindh
Source: Journal of Chemical Theory and Computation (article, 2020-12-31)
Field: Materials Science — Materials Chemistry

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging Gaussian process regression has recently been explored as an alternative to standard surrogate models in molecular equilibrium geometry optimization. In particular, the gradient-enhanced Kriging approach in association with internal coordinates, restricted-variance optimization, and an efficient and fast estimate of hyperparameters has demonstrated performance on par or better than standard methods. In this report, we extend the approach to constrained optimizations and transition states and benchmark it for a set of reactions. We compare the performance of the newly developed method with the standard techniques in the location of transition states and in constrained optimizations, both isolated and in the context of reaction path computation. The results show that the method outperforms the current standard in efficiency as well as in robustness. Kriging ; Robustness (evolution) ; Computer science ; Computation ; Benchmark (surveying) ; Mathematical optimization ; Gaussian ; Variance (accounting) ; Gaussian process ; Path (computing) ; Hyperparameter ; Algorithm ; Mathematics ; Chemistry ; Machine learning ; Computational chemistry Machine Learning in Materials Science ; Advanced Multi-Objective Optimization Algorithms ; Process Optimization and Integration
Authors: Daniel Wines | Kayahan Saritas | Can Ataca
Source: The Journal of Chemical Physics (article, 2020-10-19)
Field: Materials Science — Materials Chemistry

A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe Two-dimensional (2D) post-transition metal chalcogenides (PTMCs) have attracted attention due to their suitable bandgaps and lower exciton binding energies, making them more appropriate for electronic, optical, and water-splitting devices than graphene and monolayer transition metal dichalcogenides. Of the predicted 2D PTMCs, GaSe has been reliably synthesized and experimentally characterized. Despite this fact, quantities such as lattice parameters and band character vary significantly depending on which density functional theory (DFT) functional is used. Although many-body perturbation theory (GW approximation) has been used to correct the electronic structure and obtain the excited state properties of 2D GaSe, and solving the Bethe-Salpeter equation (BSE) has been used to find the optical gap, we find that the results depend strongly on the starting wavefunction. In an attempt to correct these discrepancies, we employed the many-body Diffusion Monte Carlo (DMC) method to calculate the ground and excited state properties of GaSe because DMC has a weaker dependence on the trial wavefunction. We benchmark these results with available experimental data, DFT [local-density approximation, Perdew-Burke-Ernzerhof (PBE), strongly constrained and appropriately normed (SCAN) meta-GGA, and hybrid (HSE06) functionals] and GW-BSE (using PBE and SCAN wavefunctions) results. Our findings confirm that monolayer GaSe is an indirect gap semiconductor (Γ-M) with a quasiparticle electronic gap in close agreement with experiment and low exciton binding energy. We also benchmark the optimal lattice parameter, cohesive energy, and ground state charge density with DMC and various DFT methods. We aim to present a terminal theoretical benchmark for pristine monolayer GaSe, which will aid in the further study of 2D PTMCs using DMC methods. Excited state ; Density functional theory ; Quasiparticle ; Quantum Monte Carlo ; Exciton ; Ground state ; GW approximation ; Lattice (music) ; Perturbation theory (quantum mechanics) 2D Materials and Applications ; Iron-based superconductors research ; Heusler alloys: electronic and magnetic properties
Authors: Joonas Siirilä | Sami Hietala | Filip S. Ekholm | Heikki Tenhu
Source: Biomacromolecules (article, 2020-01-09)
Field: Materials Science — Biomaterials

Glucose and Maltose Surface-Functionalized Thermoresponsive Poly(<i>N</i>-Vinylcaprolactam) Nanogels Soft nanoparticles are interesting materials due to their size, deformability, and ability to host guest molecules. Surface properties play an essential role in determining the fate of the particles in biological medium, and coating of the nanoparticles (and polymers) with carbohydrates has been found to be an efficient strategy for increasing their biocompatibility and fine-tuning other important properties such as aqueous solubility. In this work, soft nanogels of poly(<i>N</i>-vinylcaprolactam), PNVCL, were surface-functionalized with different glucose and maltose ligands, and the colloidal properties of the gels were analyzed. The PNVCL nanogels were first prepared via semibatch precipitation polymerization, where a comonomer, propargyl acrylate (PA), was added after preparticle formation. The aim was to synthesize "clickable" nanogels with alkyne groups on their surfaces. The nanogels were then functionalized with two separate azido-glucosides and azido-maltosides (containing different linkers) through a copper-catalyzed azide-alkyne cycloaddition (CuAAc) click reaction. The glucose and maltose bearing nanogels were thermoresponsive and shrank upon heating. Compared to the PNVCL-PA nanogel, the carbohydrate bearing ones were larger, more hydrophilic, had volume phase transitions at higher temperatures, and were more stable against salt-induced precipitation. In addition to investigating the colloidal properties of the nanogels, the carbohydrate recognition was addressed by studying the interactions with a model lectin, concanavalin A (Con A). The binding efficiency was not affected by the temperature, which indicates that the carbohydrate moieties are located on the gel surfaces, and are capable of interacting with other biomolecules independent of temperature. Thus, the synthesis produces nanogels, which have surface functions capable of biorelevant interactions and a thermoresponsive structure. These types of particles can be used for drug delivery. Nanogel ; Chemistry ; Click chemistry ; Polymer chemistry ; Polymer ; Polymerization ; Nanoparticle ; Biocompatibility ; Comonomer ; Chemical engineering ; Materials science ; Organic chemistry ; Drug delivery ; Nanotechnology Nanoparticle-Based Drug Delivery ; Glycosylation and Glycoproteins Research ; Monoclonal and Polyclonal Antibodies Research
Authors: Ondřej Sedláček | Alexandra Van Driessche | Annemiek Uvyn | Bruno G. De Geest | Richard Hoogenboom
Source: Journal of Controlled Release (article, 2020-06-18)
Field: Materials Science — Biomaterials

Poly(2-methyl-2-oxazoline) conjugates with doxorubicin: From synthesis of high drug loading water-soluble constructs to in vitro anti-cancer properties Chemistry ; Doxorubicin ; Conjugate ; Cytotoxicity ; Drug delivery ; Drug carrier ; Polymer ; Combinatorial chemistry ; Polyethylene glycol ; Drug ; In vitro ; Organic chemistry ; Biochemistry ; Pharmacology Nanoparticle-Based Drug Delivery ; biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications
Authors: Monica Irina Nan | Eszter Lakatos | Gavril‐Ionel Giurgi | Lorant Andras Szolga | Riccardo Pó | Anamaria Terec | Siriporn Jungsuttiwong | Ion Grosu | Jean Roncali
Source: Dyes and Pigments (article, 2020-05-08)
Field: Materials Science — Polymers and Plastics

Mono- and di-substituted pyrene-based donor-π-acceptor systems with phenyl and thienyl π-conjugating bridges Thiophene ; Pyrene ; Acceptor ; Solvatochromism ; Cyclic voltammetry ; Photochemistry ; Ring (chemistry) ; Resonance (particle physics) ; Chemistry ; Materials science ; Absorption (acoustics) ; Crystallography ; Molecule ; Electrochemistry ; Physical chemistry ; Organic chemistry ; Electrode Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Luminescence and Fluorescent Materials
Authors: Nicola Gargiulo | Antonio Peluso | Domenico Caputo
Source: Processes (review, 2020-05-21)
Field: Chemistry — Inorganic Chemistry

MOF-Based Adsorbents for Atmospheric Emission Control: A Review This review focuses on the use of metal–organic frameworks (MOFs) for adsorbing gas species that are known to weaken the thermal self-regulation capacities of Earth’s atmosphere. A large section is dedicated to the adsorption of carbon dioxide, while another section is dedicated to the adsorption of other different gas typologies, whose emissions, for various reasons, represent a “wound” for Earth’s atmosphere. High emphasis is given to MOFs that have moved enough ahead in their development process to be currently considered as potentially usable in “real-world” (i.e., out-of-lab) adsorption processes. As a result, there is strong evidence of a wide gap between laboratory results and the industrial implementation of MOF-based adsorbents. Indeed, when a MOF that performs well in a specific process is commercially available in large quantities, economic observations still make designers tend toward more traditional adsorbents. Moreover, there are cases in which a specific MOF remarkably outperforms the currently employed adsorbents, but it is not industrially produced, thus strongly limiting its possibilities in large-scale use. To overcome such limitations, it is hoped that the chemical industry will be able to provide more and more mass-produced MOFs at increasingly competitive costs in the future. Adsorption ; USable ; Limiting ; Process engineering ; Process (computing) ; Metal-organic framework ; Biochemical engineering ; Nanotechnology ; Atmosphere (unit) ; Environmental science ; Computer science ; Materials science ; Engineering ; Chemistry ; Mechanical engineering ; Meteorology Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Carbon dioxide utilization in catalysis
Authors: Gabriela Torres-Flores | Azucena González-Horta | Yadira I. Vega-Cantú | Ciro A. Rodrı́guez | Aida Rodríguez‐García
Source: Advances in Polymer Technology (article, 2020-10-10)
Field: Materials Science — Biomaterials

Preparation and Characterization of Liposomal Everolimus by Thin-Film Hydration Technique In 10% to 40% of the cases of coronary stent implantation, patients face in-stent restenosis due to an inflammatory response, which induces artery thickening. Everolimus, a drug that inhibits growth factor-stimulated cell proliferation of endothelial cells, represents a promising alternative to prevent in-stent restenosis. In this study, everolimus was encapsulated by a film hydration technique in liposomes by using phosphatidylcholine and cholesterol at different ratios. As the ratio of cholesterol increases, it modulates the rigidity of the structure which can affect the encapsulation efficiency of the drug due to steric hindrance. Moreover, various lipid : drug ratios were tested, and it was found that as the lipid : drug ratio increases, the encapsulation efficiency also increases. This behavior is observed because everolimus is a hydrophobic drug; therefore, if the lipidic region increases, more drug can be entrapped into the liposomes. In addition, stability of the encapsulated drug was tested for 4 weeks at 4°C. Our results demonstrate that it is possible to prepare liposomal everolimus by film hydration technique followed by extrusion with high entrapment efficiency as a viable drug delivery system. Everolimus ; Liposome ; Materials science ; Drug ; Drug delivery ; Restenosis ; Biomedical engineering ; Drug carrier ; Phosphatidylcholine ; Pharmacology ; Stent ; Nanotechnology ; Medicine ; Chemistry ; Surgery ; Internal medicine ; Biochemistry Nanoparticle-Based Drug Delivery ; Surfactants and Colloidal Systems ; RNA Interference and Gene Delivery
Authors: Shuyi Sun | Tan Liu | Shaowei Shi | Thomas P. Russell
Source: Colloid & Polymer Science (article, 2020-09-19)
Field: Materials Science — Materials Chemistry

Nanoparticle surfactants and structured liquids Rheology ; Materials science ; Nanoparticle ; Nanotechnology ; Soft matter ; Chemical engineering ; Liquid liquid ; Chemistry ; Chromatography ; Colloid ; Engineering ; Composite material Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Micro and Nano Robotics
Authors: Guanhua Yang | Yan Shao | Jiebin Niu | Xiaolei Ma | Congyan Lu | Wei Wei | Xichen Chuai | Jiawei Wang | Jingchen Cao | Hao Huang | Guangwei Xu | Xuewen Shi | Zhuoyu Ji | Nianduan Lu | Di Geng | Jing Qi | Yun Cao | Zhongliu Liu | Liwei Liu | Yuan Huang | Lei Liao | Weiqi Dang | Zhengwei Zhang | Yuan Liu | Xidong Duan | Jiezhi Chen | Zhi‐Qiang Fan | Xiangwei Jiang | Yeliang Wang | Ling Li | Hong-Jun Gao | Xiangfeng Duan | Ming Liu
Source: Nature Communications (article, 2020-01-31)
Field: Materials Science — Materials Chemistry

Possible Luttinger liquid behavior of edge transport in monolayer transition metal dichalcogenide crystals In atomically-thin two-dimensional (2D) semiconductors, the nonuniformity in current flow due to its edge states may alter and even dictate the charge transport properties of the entire device. However, the influence of the edge states on electrical transport in 2D materials has not been sufficiently explored to date. Here, we systematically quantify the edge state contribution to electrical transport in monolayer MoS<sub>2</sub>/WSe<sub>2</sub> field-effect transistors, revealing that the charge transport at low temperature is dominated by the edge conduction with the nonlinear behavior. The metallic edge states are revealed by scanning probe microscopy, scanning Kelvin probe force microscopy and first-principle calculations. Further analyses demonstrate that the edge-state dominated nonlinear transport shows a universal power-law scaling relationship with both temperature and bias voltage, which can be well explained by the 1D Luttinger liquid theory. These findings demonstrate the Luttinger liquid behavior in 2D materials and offer important insights into designing 2D electronics. Luttinger liquid ; Condensed matter physics ; Monolayer ; Enhanced Data Rates for GSM Evolution ; Materials science ; Biasing ; Semiconductor ; Charge (physics) ; Nanotechnology ; Voltage ; Physics ; Optoelectronics ; Electron ; Quantum mechanics 2D Materials and Applications ; Graphene research and applications ; Quantum and electron transport phenomena
Authors: Rasmus Høy Jensen | Erika Janitz | Yannik Fontana | He Yi | Olivier Gobron | Ilya P. Radko | Mihir K. Bhaskar | Ruffin E. Evans | César Daniel Rodríguez Rosenblueth | Lilian Childress | Alexander Huck | Ulrik L. Andersen
Source: Physical Review Applied (article, 2020-06-05)
Field: Materials Science — Materials Chemistry

Cavity-Enhanced Photon Emission from a Single Germanium-Vacancy Center in a Diamond Membrane The nitrogen-vacancy center in diamond has been explored extensively as a light-matter interface for quantum information applications, however, it is limited by low coherent photon emission and spectral instability. Here, we present a promising interface based on an alternative defect with superior optical properties (the germanium-vacancy) coupled to a finesse-11 000 fiber cavity, resulting in a ${31}_{\ensuremath{-}15}^{+11}$-fold increase in the spectral density of zero-phonon-line emission. This work sets the stage for cryogenic experiments, where we predict a measurable increase in the spontaneous emission rate. Diamond ; Germanium ; Finesse ; Vacancy defect ; Photon ; Nitrogen-vacancy center ; Single-photon source ; Materials science ; Quantum optics ; Optoelectronics ; Atomic physics ; Optics ; Physics ; Quantum dot ; Silicon ; Wavelength ; Condensed matter physics ; Fabry–Pérot interferometer Diamond and Carbon-based Materials Research ; Advanced Fiber Laser Technologies ; Mechanical and Optical Resonators
Authors: Andreas J. Fijneman | Joakim Högblom | Magnus Palmlöf | Gijsbertus de With | Michael Persson | Heiner Friedrich
Source: Advanced Functional Materials (article, 2020-05-15)
Field: Materials Science — Materials Chemistry

Multiscale Colloidal Assembly of Silica Nanoparticles into Microspheres with Tunable Mesopores Abstract Colloidal assembly of silica (nano)particles is a powerful method to design functional materials across multiple length scales. Although this method has enabled the fabrication of a wide range of silica‐based materials, attempts to design and synthesize porous materials with a high level of tuneability and control over pore dimensions have remained relatively unsuccessful. Here, the colloidal assembly of silica nanoparticles into mesoporous silica microspheres (MSMs) is reported using a discrete set of silica sols within the confinement of a water‐in‐oil emulsion system. By studying the independent manipulation of different assembly parameters during the sol–gel process, a design strategy is outlined to synthesize MSMs with excellent reproducibility and independent control over pore size and overall porosity, which does not require additional ageing or post‐treatment steps to reach pore sizes as large as 50 nm. The strategy presented here can provide the necessary tools for the microstructural design of the next generation of tailor‐made silica microspheres for use in separation applications and beyond. Materials science ; Porosity ; Mesoporous silica ; Nanotechnology ; Colloid ; Mesoporous material ; Nanoparticle ; Fabrication ; Colloidal silica ; Chemical engineering ; Microsphere ; Emulsion ; Coating ; Composite material ; Catalysis ; Organic chemistry Mesoporous Materials and Catalysis ; Pickering emulsions and particle stabilization ; Aerogels and thermal insulation
Authors: Luca Bonatti | Gabriel Gil | Tommaso Giovannini | Stefano Corni | Chiara Cappelli
Source: Frontiers in Chemistry (article, 2020-05-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches The fully atomistic model, ωFQ, based on textbook concepts (Drude theory, electrostatics, quantum tunneling) and recently developed by some of the present authors in <i>Nanoscale</i>, <b>11</b>, 6004-6015 is applied to the calculation of the optical properties of complex Na, Ag, and Au nanostructures. In ωFQ, each atom of the nanostructures is endowed with an electric charge that can vary according to the external electric field. The electric conductivity between nearest atoms is modeled by adopting the Drude model, which is reformulated in terms of electric charges. Quantum tunneling effects are considered by letting the dielectric response of the system arise from atom-atom conductivity. ωFQ is challenged to reproduce the optical response of metal nanoparticles of different sizes and shapes, and its performance is compared with continuum Boundary Element Method (BEM) calculations. Electric field ; Quantum tunnelling ; Omega ; Physics ; Optical conductivity ; Condensed matter physics ; Electrostatics ; Atom (system on chip) ; Quantum ; Plasmon ; Dielectric ; Drude model ; Quantum mechanics ; Molecular physics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Surface and Thin Film Phenomena