jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chuhong Wang | Koutarou Aoyagi | Pandu Wisesa | Tim Mueller
Source: Chemistry of Materials (article, 2020-04-14)
Field: Materials Science — Materials Chemistry

Lithium Ion Conduction in Cathode Coating Materials from On-the-Fly Machine Learning The performance of solid-state lithium ion batteries can be improved through the use of interfacial coating materials, but computationally identifying materials with sufficiently high lithium-ion conductivity can be challenging. Methods such as ab initio molecular dynamics that work well for superionic conductors can be prohibitively expensive when used on materials that conduct lithium ions less well but are still suitable for use as interfacial coatings. We demonstrate a way to address this problem using machine-learned interatomic potentials models in the form of moment tensor potentials. To prevent the potentials from significantly deviating from density functional theory calculations, we use molecular dynamics simulations coupled with on-the-fly machine learning. This approach increases the efficiency of the calculations by 7 orders of magnitude compared to purely ab initio molecular dynamics, significantly reducing the uncertainty in calculated migration energies and improving agreement with experimentally determined activation energies. Using this approach, we identify two particularly promising materials for use as coatings in batteries as well as several others that are candidates for doping-enhanced ionic conduction. Lithium (medication) ; Materials science ; Ion ; Molecular dynamics ; Ionic conductivity ; Thermal conduction ; Ab initio ; Coating ; Chemical physics ; Density functional theory ; Ionic bonding ; Cathode ; Fast ion conductor ; Doping ; Work (physics) ; Nanotechnology ; Computational chemistry ; Chemistry ; Electrolyte ; Thermodynamics ; Physical chemistry ; Optoelectronics ; Physics ; Composite material Machine Learning in Materials Science ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Yunping Qi | Baohe Zhang | Chuqin Liu | Xiangyu Deng
Source: IEEE Access (article, 2020-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultra-Broadband Polarization Conversion Meta-Surface and its Application in Polarization Converter and RCS Reduction In this paper, an ultra-broadband and high-efficiency polarization conversion metasurface is presented in the terahertz region. The metasureface is similar to a sandwiched structure, which is composed of the top Double Split Ring Resonator (DSRR), an intermediate dielectric layer and a bottom metal layer. Both numerical simulation and theoretical calculation results demonstrate that the proposed metasurface can convert linearly co-polarized waves into cross-polarized waves in the frequency from 2.04 THz to 5.33 THz with a relative bandwidth of 89% and the polarization conversion ratio (PCR) is over 90%. Further simulation results show that the proposed metasurface is insensitive to the polarization angle, and the physical mechanism is revealed in detail by the surface current distribution. In addition, two different kinds of 2-bit coding metasurfaces are designed based on the Pancharatnam-Berry (PB) Phase. The simulated and calculated results show that the proposed PB-coding metasurface has excellent performance in flexibly controlling terahertz wave reflection and low Radar Cross Section (RCS). A 10dB RCS reduction can be achieved from 1.9 THz to 5.5 THz under normal incidence. It provides new degrees of freedom for studying terahertz wave manipulation and reducing RCS. Terahertz radiation ; Polarization (electrochemistry) ; Optics ; Broadband ; Resonator ; Radar cross-section ; Materials science ; Circular polarization ; Physics ; Bandwidth (computing) ; Optoelectronics ; Scattering ; Computer science ; Telecommunications Metamaterials and Metasurfaces Applications ; Antenna Design and Analysis ; Advanced Antenna and Metasurface Technologies
Authors: Arturo Blanco‐Gómez | Pablo Cortón | Liliana Barravecchia | Iago Neira | Elena Pazos | Carlos Peinador | Marcos D. García
Source: Chemical Society Reviews (review, 2020-01-01)
Field: Chemistry — Organic Chemistry

Controlled binding of organic guests by stimuli-responsive macrocycles Synthetic supramolecular chemistry pursues not only the construction of new matter, but also control over its inherently dynamic behaviour. In this context, classic host-guest chemistry, based on the development of a myriad of macrocyclic receptors with fine-tuned affinities and selectivities, has enormously contributed to the discovery of new chemical function under self-assembly conditions. In turn, the use of molecular switches as control units within host-guest assemblies opened the door for the regulation of their dynamic interactional behaviour, which can be translated into controlled aggregation. In this review, we will focus on different strategies developed for the regulated binding of organic molecules by switchable macrocyclic hosts. As we will see, an appropriate design using stimuli-responsive versions of well-known organic receptors allows the molecular switches implemented within their structures to transform their regulated behaviour from the molecular to the supramolecular level. Supramolecular chemistry ; Context (archaeology) ; Chemistry ; Molecular switch ; Molecular recognition ; Affinities ; Nanotechnology ; Organic molecules ; Binding affinities ; Molecule ; Receptor ; Combinatorial chemistry ; Stereochemistry ; Materials science ; Organic chemistry ; Biochemistry ; Biology Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials ; Molecular Sensors and Ion Detection
Authors: Li‐Mei Jin | Pan Xu | Jingjing Xie | X. Peter Zhang
Source: Journal of the American Chemical Society (article, 2020-11-25)
Field: Chemistry — Organic Chemistry

Enantioselective Intermolecular Radical C–H Amination Radical reactions hold a number of inherent advantages in organic synthesis that may potentially impact the planning and practice for construction of organic molecules. However, the control of enantioselectivity in radical processes remains one of the longstanding challenges. While significant advances have recently been achieved in intramolecular radical reactions, the governing of asymmetric induction in intermolecular radical reactions still poses challenging issues. We herein report a catalytic approach that is highly effective for controlling enantioselectivity as well as reactivity of the intermolecular radical C-H amination of carboxylic acid esters with organic azides via Co(II)-based metalloradical catalysis (MRC). The key to the success lies in the catalyst development to maximize noncovalent attractive interactions through fine-tuning of the remote substituents of the <i>D</i><sub>2</sub>-symmetric chiral amidoporphyrin ligand. This noncovalent interaction strategy presents a solution that may be generally applicable in controlling reactivity and enantioselectivity in intermolecular radical reactions. The Co(II)-catalyzed intermolecular C-H amination, which operates under mild conditions with the C-H substrate as the limiting reagent, exhibits a broad substrate scope with high chemoselectivity, providing effective access to valuable chiral amino acid derivatives with high enantioselectivities. Systematic mechanistic studies shed light into the working details of the underlying stepwise radical pathway for the Co(II)-based C-H amination. Chemistry ; Enantioselective synthesis ; Amination ; Intermolecular force ; Organic chemistry ; Catalysis ; Molecule Radical Photochemical Reactions ; Synthesis and Catalytic Reactions ; Catalytic C–H Functionalization Methods
Authors: Lei Xu | Mohsen Rahmani | Yixuan Ma | Daria A. Smirnova | Khosro Zangeneh Kamali | Fu Deng | Yan Kei Chiang | Lujun Huang | Haoyang Zhang | Stephen Jay Gould | Dragomir N. Neshev | Andrey E. Miroshnichenko
Source: Advanced Photonics (article, 2020-04-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhanced light–matter interactions in dielectric nanostructures via machine-learning approach A key concept underlying the specific functionalities of metasurfaces is the use of constituent components to shape the wavefront of the light on demand. Metasurfaces are versatile, novel platforms for manipulating the scattering, color, phase, or intensity of light. Currently, one of the typical approaches for designing a metasurface is to optimize one or two variables among a vast number of fixed parameters, such as various materials’ properties and coupling effects, as well as the geometrical parameters. Ideally, this would require multidimensional space optimization through direct numerical simulations. Recently, an alternative, popular approach allows for reducing the computational cost significantly based on a deep-learning-assisted method. We utilize a deep-learning approach for obtaining high-quality factor (high-Q) resonances with desired characteristics, such as linewidth, amplitude, and spectral position. We exploit such high-Q resonances for enhanced light–matter interaction in nonlinear optical metasurfaces and optomechanical vibrations, simultaneously. We demonstrate that optimized metasurfaces achieve up to 400-fold enhancement of the third-harmonic generation; at the same time, they also contribute to 100-fold enhancement of the amplitude of optomechanical vibrations. This approach can be further used to realize structures with unconventional scattering responses. Photonics ; Computer science ; Wavefront ; Laser linewidth ; Physics ; Optics ; Laser Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Thermal Radiation and Cooling Technologies
Authors: Tahir Rasheed | Komal Rızwan | Muhammad Bilal | Hafiz M.N. Iqbal
Source: Molecules (review, 2020-03-31)
Field: Chemistry — Inorganic Chemistry

Metal-Organic Framework-Based Engineered Materials—Fundamentals and Applications Metal-organic frameworks (MOFs) are a fascinating class of porous crystalline materials constructed by organic ligands and inorganic connectors. Owing to their noteworthy catalytic chemistry, and matching or compatible coordination with numerous materials, MOFs offer potential applications in diverse fields such as catalysis, proton conduction, gas storage, drug delivery, sensing, separation and other related biotechnological and biomedical applications. Moreover, their designable structural topologies, high surface area, ultrahigh porosity, and tunable functionalities all make them excellent materials of interests for nanoscale applications. Herein, an effort has been to summarize the current advancement of MOF-based materials (i.e., pristine MOFs, MOF derivatives, or MOF composites) for electrocatalysis, photocatalysis, and biocatalysis. In the first part, we discussed the electrocatalytic behavior of various MOFs, such as oxidation and reduction candidates for different types of chemical reactions. The second section emphasizes on the photocatalytic performance of various MOFs as potential candidates for light-driven reactions, including photocatalytic degradation of various contaminants, CO<sub>2</sub> reduction, and water splitting. Applications of MOFs-based porous materials in the biomedical sector, such as drug delivery, sensing and biosensing, antibacterial agents, and biomimetic systems for various biological species is discussed in the third part. Finally, the concluding points, challenges, and future prospects regarding MOFs or MOF-based materials for catalytic applications are also highlighted. Metal-organic framework ; Nanotechnology ; Photocatalysis ; Electrocatalyst ; Materials science ; Porosity ; Catalysis ; Drug delivery ; Chemistry ; Electrochemistry ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Advanced Nanomaterials in Catalysis
Authors: Yohei Onodera | Shinji Kohara | Philip S. Salmon | Akihiko Hirata | Norimasa Nishiyama | Suguru Kitani | Anita Zeidler | M. Shiga | Atsunobu Masuno | Hiroyuki Inoue | Shuta Tahara | Annalisa Polidori | Henry E. Fischer | Tatsuya Mori | Seiji Kojima | Hitoshi Kawaji | А. И. Колесников | M. B. Stone | Matthew G. Tucker | Marshall McDonnell | Alex C. Hannon | Yasuaki Hiraoka | Ippei Obayashi | Takenobu Nakamura | Jaakko Akola | Yasuhiro Fujii | Koji Ohara | Takashi Taniguchi | Osami Sakata
Source: NPG Asia Materials (article, 2020-12-01)
Field: Materials Science — Ceramics and Composites

Structure and properties of densified silica glass: characterizing the order within disorder Abstract The broken symmetry in the atomic-scale ordering of glassy versus crystalline solids leads to a daunting challenge to provide suitable metrics for describing the order within disorder, especially on length scales beyond the nearest neighbor that are characterized by rich structural complexity. Here, we address this challenge for silica, a canonical network-forming glass, by using hot versus cold compression to (i) systematically increase the structural ordering after densification and (ii) prepare two glasses with the same high-density but contrasting structures. The structure was measured by high-energy X-ray and neutron diffraction, and atomistic models were generated that reproduce the experimental results. The vibrational and thermodynamic properties of the glasses were probed by using inelastic neutron scattering and calorimetry, respectively. Traditional measures of amorphous structures show relatively subtle changes upon compacting the glass. The method of persistent homology identifies, however, distinct features in the network topology that change as the initially open structure of the glass is collapsed. The results for the same high-density glasses show that the nature of structural disorder does impact the heat capacity and boson peak in the low-frequency dynamical spectra. Densification is discussed in terms of the loss of locally favored tetrahedral structures comprising oxygen-decorated SiSi 4 tetrahedra. Materials science ; Amorphous solid ; Tetrahedron ; Inelastic neutron scattering ; Neutron scattering ; Neutron diffraction ; Chemical physics ; Diffraction ; Condensed matter physics ; Scattering ; Crystallography ; Optics ; Physics Glass properties and applications ; Material Dynamics and Properties ; Theoretical and Computational Physics
Authors: Xiaolin Li | Juehua Wang | Nannan Bai | Xinran Zhang | Xue Han | Iván da Silva | Christopher G. Morris | Shaojun Xu | Damian M. Wilary | Yinyong Sun | Yongqiang Cheng | Claire A. Murray | Chiu C. Tang | Mark D. Frogley | Gianfelice Cinque | Tristan Lowe | Haifei Zhang | Anibal J. Ramirez‐Cuesta | K. Mark Thomas | Leslie W. Bolton | Sihai Yang⧫ | Martin Schröder
Source: Nature Communications (article, 2020-08-27)
Field: Chemistry — Inorganic Chemistry

Refinement of pore size at sub-angstrom precision in robust metal–organic frameworks for separation of xylenes The demand for xylenes is projected to increase over the coming decades. The separation of xylene isomers, particularly p- and m-xylenes, is vital for the production of numerous polymers and materials. However, current state-of-the-art separation is based upon fractional crystallisation at 220 K which is highly energy intensive. Here, we report the discrimination of xylene isomers via refinement of the pore size in a series of porous metal-organic frameworks, MFM-300, at sub-angstrom precision leading to the optimal kinetic separation of all three xylene isomers at room temperature. The exceptional performance of MFM-300 for xylene separation is confirmed by dynamic ternary breakthrough experiments. In-depth structural and vibrational investigations using synchrotron X-ray diffraction and terahertz spectroscopy define the underlying host-guest interactions that give rise to the observed selectivity (p-xylene < o-xylene < m-xylene) and separation factors of 4.6-18 for p- and m-xylenes. Xylene ; Ternary operation ; p-Xylene ; Materials science ; Crystallization ; Metal-organic framework ; Spectroscopy ; Selectivity ; Chemical physics ; Chemical engineering ; Analytical Chemistry (journal) ; Chemistry ; Physical chemistry ; Catalysis ; Organic chemistry ; Adsorption ; Toluene ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Membrane Separation and Gas Transport
Authors: Jiawei Zhou | Hyun D. Shin | Ke Chen | Bai Song | Ryan A. Duncan | Qian Xu | A. A. Maznev | Keith A. Nelson | Gang Chen
Source: Nature Communications (article, 2020-11-27)
Field: Materials Science — Materials Chemistry

Direct observation of large electron–phonon interaction effect on phonon heat transport As a foundational concept in many-body physics, electron-phonon interaction is essential to understanding and manipulating charge and energy flow in various electronic, photonic, and energy conversion devices. While much progress has been made in uncovering how phonons affect electron dynamics, it remains a challenge to directly observe the impact of electrons on phonon transport, especially at environmental temperatures. Here, we probe the effect of charge carriers on phonon heat transport at room temperature, using a modified transient thermal grating technique. By optically exciting electron-hole pairs in a crystalline silicon membrane, we single out the effect of the phonon-carrier interaction. The enhanced phonon scattering by photoexcited free carriers results in a substantial reduction in thermal conductivity on a nanosecond timescale. Our study provides direct experimental evidence of the elusive role of electron-phonon interaction in phonon heat transport, which is important for understanding heat conduction in doped semiconductors. We also highlight the possibility of using light to dynamically control thermal transport via electron-phonon coupling. Phonon ; Condensed matter physics ; Electron transport chain ; Physics ; Electron ; Chemistry ; Quantum mechanics Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies
Authors: Anabela Moreira | Dan Lawson | Lesley Onyekuru | Karolina Dziemidowicz | Ukrit Angkawinitwong | Pedro F. Costa | Norbert Radacsi | Gareth R. Williams
Source: Journal of Controlled Release (review, 2020-10-27)
Field: Materials Science — Biomaterials

Protein encapsulation by electrospinning and electrospraying Electrospinning ; Electrohydrodynamics ; Nanotechnology ; Emulsion ; Controlled release ; Encapsulation (networking) ; Materials science ; Chemistry ; Computer science ; Polymer ; Biochemistry Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics ; Surface Modification and Superhydrophobicity
Authors: Anu Kalia | Kamel A. Abd–Elsalam | Kamil Kuča
Source: Journal of Fungi (review, 2020-10-13)
Field: Materials Science — Materials Chemistry

Zinc-Based Nanomaterials for Diagnosis and Management of Plant Diseases: Ecological Safety and Future Prospects A facet of nanorenaissance in plant pathology hailed the research on the development and application of nanoformulations or nanoproducts for the effective management of phytopathogens deterring the growth and yield of plants and thus the overall crop productivity. Zinc nanomaterials represent a versatile class of nanoproducts and nanoenabled devices as these nanomaterials can be synthesized in quantum amounts through economically affordable processes/approaches. Further, these nanomaterials exhibit potential targeted antimicrobial properties and low to negligible phytotoxicity activities that well-qualify them to be applied directly or in a deviant manner to accomplish significant antibacterial, antimycotic, antiviral, and antitoxigenic activities against diverse phytopathogens causing plant diseases. The photo-catalytic, fluorescent, and electron generating aspects associated with zinc nanomaterials have been utilized for the development of sensor systems (optical and electrochemical biosensors), enabling quick, early, sensitive, and on-field assessment or quantification of the test phytopathogen. However, the proficient use of Zn-derived nanomaterials in the management of plant pathogenic diseases as nanopesticides and on-field sensor system demands that the associated eco- and biosafety concerns should be well discerned and effectively sorted beforehand. Current and possible utilization of zinc-based nanostructures in plant disease diagnosis and management and their safety in the agroecosystem is highlighted. Biosafety ; Nanotechnology ; Nanomaterials ; Crop productivity ; Biotechnology ; Crop protection ; Risk analysis (engineering) ; Biochemical engineering ; Computer science ; Materials science ; Biology ; Engineering ; Business ; Crop ; Ecology Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging
Authors: Melissa O.N. van de L'Isle | M. Carmen Ortega‐Liebana | Asier Unciti‐Broceta
Source: Current Opinion in Chemical Biology (review, 2020-11-02)
Field: Chemistry — Organic Chemistry

Transition metal catalysts for the bioorthogonal synthesis of bioactive agents The incorporation of abiotic transition metal catalysis into the chemical biology space has significantly expanded the tool kit of bioorthogonal chemistries accessible for cell culture and in vivo applications. A rich variety of homogeneous and heterogeneous catalysts has shown functional compatibility with physiological conditions and biostability in complex environs, enabling their exploitation as extracellular or intracellular factories of bioactive agents. Current trends in the field are focusing on investigating new metals and sophisticated catalytic devices and toward more applied activities, such as the integration of subcellular, cell- and site-targeting capabilities or the exploration of novel biomedical applications. We present herein an overview of the latest advances in the field, highlighting the increasing role of transition metals for the controlled release of therapeutics. Bioorthogonal chemistry ; Nanotechnology ; Chemistry ; Homogeneous ; Catalysis ; Chemical space ; Intracellular ; Combinatorial chemistry ; Biochemical engineering ; Biochemistry ; Materials science ; Drug discovery ; Click chemistry ; Engineering Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Peptidase Inhibition and Analysis
Authors: Nicolas Chanut | Aziz Ghoufi | Marie‐Vanessa Coulet | Sandrine Bourrelly | Bogdan Kuchta | Guillaume Maurin | Philip L. Llewellyn
Source: Nature Communications (article, 2020-03-05)
Field: Chemistry — Inorganic Chemistry

Tailoring the separation properties of flexible metal-organic frameworks using mechanical pressure Metal-organic frameworks are widely considered for the separation of chemical mixtures due to their adjustable physical and chemical properties. However, while much effort is currently devoted to developing new adsorbents for a given separation, an ideal scenario would involve a single adsorbent for multiple separations. Porous materials exhibiting framework flexibility offer unique opportunities to tune these properties since the pore size and shape can be controlled by the application of external stimuli. Here, we establish a proof-of-concept for the molecular sieving separation of species with similar sizes (CO<sub>2</sub>/N<sub>2</sub> and CO<sub>2</sub>/CH<sub>4</sub>), via precise mechanical control of the pore size aperture in a flexible metal-organic framework. Besides its infinite selectivity for the considered gas mixtures, this material shows excellent regeneration capability when releasing the external mechanical constraint. This strategy, combining an external stimulus applied to a structurally compliant adsorbent, offers a promising avenue for addressing some of the most challenging gas separations. Metal-organic framework ; Materials science ; Flexibility (engineering) ; Nanotechnology ; Gas separation ; Adsorption ; Porosity ; Separation (statistics) ; Selectivity ; Porous medium ; Computer science ; Chemistry ; Catalysis ; Composite material ; Organic chemistry ; Membrane Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Nanoplatforms for cancer theranostics