jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mauro Moglianetti | Deborah Pedone | Pietro Morerio | Anna Scarsi | Pier Paolo Donati | Matteo Bustreo | Alessio Del Bue | Pier Paolo Pompa
Source: ACS Applied Materials & Interfaces (article, 2022-05-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nanocatalyst-Enabled Physically Unclonable Functions as Smart Anticounterfeiting Tags with AI-Aided Smartphone Authentication Counterfeiting is a worldwide issue affecting many industrial sectors, ranging from specialized technologies to retail market, such as fashion brands, pharmaceutical products, and consumer electronics. Counterfeiting is not only a huge economic burden (>$ 1 trillion losses/year), but it also represents a serious risk to human health, for example, due to the exponential increase of fake drugs and food products invading the market. Considering such a global problem, numerous anticounterfeit technologies have been recently proposed, mostly based on tags. The most advanced category, based on encryption and cryptography, is represented by physically unclonable functions (PUFs). A PUF tag is based on a unique physical object generated through chemical methods with virtually endless possible combinations, providing remarkable encoding capability. However, most methods adopted nowadays are based on expensive and complex technologies, relying on instrumental readouts, which make them not effective in real-world applications. To achieve a simple yet cryptography-based anticounterfeit method, herein we exploit a combination of nanotechnology, chemistry, and artificial intelligence (AI). Notably, we developed platinum nanocatalyst-enabled visual tags, exhibiting the properties of PUFs (encoding capability >10<sup>300</sup>) along with fast (1 min) ON/OFF readout and full reversibility, enabling multiple onsite authentication cycles. The development of an accurate AI-aided algorithm powers the system, allowing for smartphone-based PUF authentications. Authentication (law) ; Exploit ; Physical unclonable function ; Cryptography ; Computer science ; Electronics ; Computer security ; Encryption ; Nanotechnology ; Hardware security module ; Embedded system ; Engineering ; Materials science ; Electrical engineering Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Physical Unclonable Functions (PUFs) and Hardware Security
Authors: Astrid H. Berge | Suzi Pugh | Marion I. M. Short | Chanjot Kaur | Ziheng Lu | Jung‐Hoon Lee | Chris J. Pickard | Abdelhamid Sayari | Alexander C. Forse
Source: Nature Communications (article, 2022-12-15)
Field: Chemistry — Spectroscopy

Revealing carbon capture chemistry with 17-oxygen NMR spectroscopy Carbon dioxide capture is essential to achieve net-zero emissions. A hurdle to the design of improved capture materials is the lack of adequate tools to characterise how CO<sub>2</sub> adsorbs. Solid-state nuclear magnetic resonance (NMR) spectroscopy is a promising probe of CO<sub>2</sub> capture, but it remains challenging to distinguish different adsorption products. Here we perform a comprehensive computational investigation of 22 amine-functionalised metal-organic frameworks and discover that <sup>17</sup>O NMR is a powerful probe of CO<sub>2</sub> capture chemistry that provides excellent differentiation of ammonium carbamate and carbamic acid species. The computational findings are supported by <sup>17</sup>O NMR experiments on a series of CO<sub>2</sub>-loaded frameworks that clearly identify ammonium carbamate chain formation and provide evidence for a mixed carbamic acid - ammonium carbamate adsorption mode. We further find that carbamic acid formation is more prevalent in this materials class than previously believed. Finally, we show that our methods are readily applicable to other adsorbents, and find support for ammonium carbamate formation in amine-grafted silicas. Our work paves the way for investigations of carbon capture chemistry that can enable materials design. Nuclear magnetic resonance spectroscopy ; Spectroscopy ; Carbon fibers ; Chemistry ; Oxygen ; Chemical physics ; Materials science ; Physics ; Organic chemistry Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Atomic and Subatomic Physics Research
Authors: Weixuan Zeng | Dariusz W. Szczepanik | Hugo Bronstein
Source: Journal of Physical Organic Chemistry (article, 2022-09-26)
Field: Chemistry — Organic Chemistry

Cibalackrot‐type compounds: Stable singlet fission materials with aromatic ground state and excited state Abstract Singlet fission is a multiexciton generation process, where one singlet exciton is absorbed and two triplet excitons are produced. The potential of more efficient photovoltaic devices utilizing singlet fission materials has attracted wide interests for tuneable, stable organic chromophores with suitable excited‐state ordering. The strict energetic requirements hinder the exploration of novel organic materials, and most well‐known singlet fission materials, linear acenes, are considered to be unstable in their excited states. To solve the stability issue, excited‐state aromaticity provides a feasible research option, from which a few chromophores have been designed and studied. This review describes indolonaphthyridine (IND) derivative chromophores and discusses their ability to undergo singlet fission with superior ambient stability. Deepened theoretical analysis taking into account the excited‐state Hückel‐aromatic and diradical characters rationalizes the special properties of these chromophores. Moreover, the improved understanding of the aromatic character enables us to outline a feasible design strategy suitable for other scaffolds undergo singlet fission and excited‐state aromaticity. Hopefully, this review can light a fire on the way toward various novel singlet fission chromophores designed based on the excited‐state aromatic view. Singlet fission ; Chromophore ; Excited state ; Chemistry ; Diradical ; Singlet state ; Chemical physics ; Aromaticity ; Exciton ; Ground state ; Fission ; Photochemistry ; Acene ; Computational chemistry ; Atomic physics ; Molecule ; Organic chemistry ; Physics ; Nuclear physics ; Quantum mechanics ; Neutron Synthesis and Properties of Aromatic Compounds ; Fullerene Chemistry and Applications ; Luminescence and Fluorescent Materials
Authors: Eric Taw | Jeffrey B. Neaton
Source: Advanced Theory and Simulations (article, 2022-02-03)
Field: Chemistry — Inorganic Chemistry

Accelerated Discovery of CH <sub>4</sub> Uptake Capacity Metal–Organic Frameworks Using Bayesian Optimization Abstract High‐throughput computational studies for discovery of metal–organic frameworks (MOFs) for separations and storage applications are often limited by the costs of computing thermodynamic quantities. Recent such studies at the time of writing may use ab initio results for a narrow selection of MOFs or empirical force‐field methods for larger selections. Here, a proof‐of‐concept study is conducted using Bayesian optimization on CH 4 uptake capacity of hypothetical MOFs for an existing dataset (Wilmer et al., Nature Chem. 2012, 4 , 83). It is shown that less than 0.1% of the database needs to be screened with the Bayesian optimization approach to recover the top candidate MOFs. This opens the possibility for efficient screening of MOF databases using accurate ab initio calculations for future adsorption studies on a minimal subset of MOFs. Furthermore, Bayesian optimization and the surrogate model presented here can offer interpretable material design insights and the framework will be applicable in the context of other target properties. Bayesian optimization ; Context (archaeology) ; Metal-organic framework ; Bayesian probability ; Computer science ; Selection (genetic algorithm) ; Bayesian network ; Ab initio ; Bayesian inference ; Adsorption ; Field (mathematics) ; Throughput ; Data mining ; Chemistry ; Artificial intelligence ; Mathematics Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; X-ray Diffraction in Crystallography
Authors: J. Charlie Maier | Nicholas E. Jackson
Source: The Journal of Chemical Physics (article, 2022-09-07)
Field: Materials Science — Materials Chemistry

Bypassing backmapping: Coarse-grained electronic property distributions using heteroscedastic Gaussian processes We employ deep kernel learning electronic coarse-graining (DKL-ECG) with approximate Gaussian processes as a flexible and scalable framework for learning heteroscedastic electronic property distributions as a smooth function of coarse-grained (CG) configuration. The appropriateness of the Gaussian prior on predictive CG property distributions is justified as a function of CG model resolution by examining the statistics of target distributions. The certainties of predictive CG distributions are shown to be limited by CG model resolution with DKL-ECG predictive noise converging to the intrinsic physical noise induced by the CG mapping operator for multiple chemistries. Further analysis of the resolution dependence of learned CG property distributions allows for the identification of CG mapping operators that capture CG degrees of freedom with strong electron-phonon coupling. We further demonstrate the ability to construct the exact quantum chemical valence electronic density of states (EDOS), including behavior in the tails of the EDOS, from an entirely CG model by combining iterative Boltzmann inversion and DKL-ECG. DKL-ECG provides a means of learning CG distributions of all-atom properties that are traditionally "lost" in CG model development, introducing a promising methodological alternative to backmapping algorithms commonly employed to recover all-atom property distributions from CG simulations. Gaussian ; Statistical physics ; Computer science ; Gaussian process ; Granularity ; Scalability ; Algorithm ; Artificial intelligence ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Fuel Cells and Related Materials ; Electron and X-Ray Spectroscopy Techniques
Authors: Mark Lippke | Tobias Ohnimus | Thilo Heckmann | Dimitri Ivanov | Philip Scharfer | Wilhelm Schabel | Carsten Schilde | Arno Kwade
Source: Energy Technology (article, 2022-09-10)
Field: Materials Science — Materials Chemistry

Simulation of Structure Formation during Drying of Lithium‐Ion Battery Electrodes using Discrete Element Method Lithium‐ion batteries are state‐of‐the‐art and still their performance is subject to constant improvement. These enhancements are based, among other things, on optimization in the electrode production process chain. High optimization potential exists for the drying process of electrodes, as aiming for high drying speeds can greatly reduce both, investment costs and operating costs of the drying. However, high drying rates without appropriate precautions go hand in hand with poorer cell performance and adhesive strength, leading to a conflict between the required performance and production costs of the electrodes. Herein, a numerical approach based on the discrete element method to describe the formation of the electrode structure during drying is presented. The focus is placed on the active material structure and the effects due to particle interactions. Herein, a direct numerical description of the fluid phase is avoided by using various fluid substitute models, so that the simulation time and the computational costs can be greatly reduced. The model is validated by simulating different electrode areal loadings and comparing the achieved layer thicknesses to experimental results of the electrode drying process. A high agreement between experiment and simulation regarding density is obtained for different areal loadings. Electrode ; Battery (electricity) ; Materials science ; Lithium (medication) ; Discrete element method ; Lithium-ion battery ; Computer simulation ; Composite material ; Process (computing) ; Process engineering ; Mechanics ; Mechanical engineering ; Simulation ; Computer science ; Chemistry ; Power (physics) ; Thermodynamics ; Engineering High voltage insulation and dielectric phenomena ; Aerosol Filtration and Electrostatic Precipitation ; Advanced Battery Technologies Research
Authors: Balaji Krishna Kumar | Tarik Dickens
Source: Journal of Applied Polymer Science (article, 2022-11-04)
Field: Materials Science — Polymers and Plastics

Dynamic bond exchangeable thermoset vitrimers in 3D‐printing Abstract Dynamic bond exchanging vitrimers have emerged recently due to their malleability, self‐heal ability, recyclability, and mechanical stability. Likewise, 3D printing is consciously introduced at different platforms for ease of fabrication, high throughput, cost‐effectiveness, and waste reduction. These two distinctive techniques have recently made their consensus performance, resulting from a phenomenal change in the printing field. Conventionally, thermoplastic inks have been primarily used in 3D printing, owing to their effortless processability. At the same time, thermosets were utilized for their superior mechanical strength. However, these two essential properties have been required to be presented in the printed material. In that scenario, thermoset vitrimer materials have been introduced in 3D printing, where malleability and mechanical stability have been observed in the same material. Thus, this article details the recent vitrimer material included with the different 3D printing system systems with their reported results to understand and make them widespread. Eventually, the outlook and perspectives could be helpful to understand and enhance this specific field. Thermosetting polymer ; 3D printing ; Thermoplastic ; Materials science ; Computer science ; Malleability ; Fabrication ; Field (mathematics) ; Composite material ; Nanotechnology ; Mechanical engineering ; Engineering ; Mathematics ; Computer security Polymer composites and self-healing ; Electrospun Nanofibers in Biomedical Applications ; Advanced Polymer Synthesis and Characterization
Authors: Yinjuan Huang | Qiuyu Gong | Jing Yu
Source: Science China Materials (article, 2022-04-21)
Field: Materials Science — Polymers and Plastics

Organic crystal-based flexible smart materials Smart material ; Materials science ; Nanotechnology ; Azobenzene ; Brittleness ; Rendering (computer graphics) ; Fabrication ; Computer science ; Polymer ; Composite material ; Artificial intelligence Polymer composites and self-healing ; Advanced Materials and Mechanics ; Advanced Sensor and Energy Harvesting Materials
Authors: Giulia Zampini | F. Ortica | Alessandro Cannavale | Loredana Latterini
Source: Dyes and Pigments (article, 2022-12-05)
Field: Materials Science — Materials Chemistry

Spirooxazine loading effects on the photochromism of polymer films Photochromism ; Polymer ; Materials science ; Photochemistry ; Chemistry ; Chemical engineering ; Nanotechnology ; Composite material Photochromic and Fluorescence Chemistry ; Olfactory and Sensory Function Studies
Authors: Khursand E. Yorov | Wasim J. Mir | Xin Song | Luis Gutiérrez‐Arzaluz | Rounak Naphade | Saidkhodzha Nematulloev | Cailing Chen | Ren‐Wu Huang | Bingyao Shao | Bashir E. Hasanov | Yu Han | Omar F. Mohammed | Osman M. Bakr
Source: ACS Materials Letters (article, 2022-10-24)
Field: Materials Science — Materials Chemistry

Mn<sup>4+</sup>-Doped Fluoride Nanocrystals Enable High-Resolution Red-Emitting X-ray Imaging Screens Mn4+-doped fluorides are a growing class of narrow-band red-emitting phosphors for lighting and display technologies. However, we lack a method for synthesizing these materials as colloidal nanocrystals (NCs), making their solution processing difficult and limiting their potential applications. Herein, we propose a colloidal approach to the preparation of Mn4+-doped inorganic hexafluoride (AxB′F6:Mn4+, in which A = K, Cs and B′ = Al, Si, Sn) NCs with narrow size distributions. Our method can be extended to different matrices and dopant compositions. Furthermore, it permits the fine-tuning of the Mn4+ concentration in the NCs. The AxB′F6:Mn4+ NCs exhibit narrow-band bright-red emission with a photoluminescence quantum yield of up to ∼73% and long-term stability, and they can form colloidal solutions in various polar and nonpolar solvents. The solution processability of the NCs and their small size enabled the fabrication of transparent and flexible NC-polymer composite films, which we were fashioned into X-ray imaging scintillators. These scintillators exhibit excellent performance with a high X-ray imaging resolution of 20 lp/mm, and a relatively low detection limit of 720 nGy/s. Our synthesis strategy makes way for the exploration of a new class of red-emitting colloidal NCs for various downconversion applications. Phosphor ; Nanocrystal ; Materials science ; Photoluminescence ; Dopant ; Quantum yield ; Doping ; Colloid ; Fabrication ; Scintillator ; Nanotechnology ; Optoelectronics ; Analytical Chemistry (journal) ; Fluorescence ; Optics ; Chemistry ; Physical chemistry ; Physics ; Organic chemistry Luminescence Properties of Advanced Materials ; Inorganic Fluorides and Related Compounds ; Ga2O3 and related materials
Authors: Hareesh Pradeep | M. Bindu | Shwetha Suresh | Anjitha Thadathil | Pradeepan Periyat
Source: RSC Advances (review, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Recent trends and advances in polyindole-based nanocomposites as potential antimicrobial agents: a mini review Infections caused by multi-drug resistant microbes are a big challenge to the medical field and it necessitates the need for new biomedical agents that can act as potential candidates against these pathogens. Several polyindole based nanocomposites were found to exhibit the ability to release reactive oxygen species (ROS) and hence they show excellent antimicrobial properties. The features of polyindole can be fine-tuned to make them potential alternatives to antibiotics and antifungal medicines. This review clearly portrays the antimicrobial properties of polyindole based nanocomposites, reported so far for biomedical applications. This review will give a clear insight into the scope and possibilities for further research on the biomedical applications of polyindole based nanocomposites. Antimicrobial ; Nanotechnology ; Antifungal ; Nanocomposite ; Scope (computer science) ; Drug ; Chemistry ; Biochemical engineering ; Materials science ; Biology ; Microbiology ; Pharmacology ; Computer science ; Engineering Conducting polymers and applications ; Graphene and Nanomaterials Applications ; Antimicrobial agents and applications
Authors: Peilong Liao | Tongyue Wu | Cheng Ma | Jianbin Huang | Yun Yan
Source: Advanced Optical Materials (article, 2022-12-20)
Field: Materials Science — Materials Chemistry

Super Phosphorescence Resonance Energy Transfer (PRET) of Clusterization‐Triggered Emission Enables Full‐Spectrum Dynamic Room‐Temperature Afterglow Abstract Clusterization‐triggered emission is emerging as a powerful strategy leading to useful luminescence such as room‐temperature phosphoresce (CTE‐RTP), yet people's recognition on CTE‐RTP is still very limited, so that it remains challenging to achieve multicolor CTE‐RTP due to the difficulty in tailoring the clustering state of the atoms with lone pair electrons. The authors report that phosphorescence resonance energy transfer (PRET) can occur in the CTE‐RTP system, which enables fine‐tuning the color of the CTE‐RTP. Since the CTE‐RTP is a broad band in the range of 400–700 nm, and the dipole orientations are diverse in the CTE material, PRET can always occur between the CTE‐RTP and arbitrary fluorescent dyes to obtain delayed fluorescence ranging from green to near infrared. Because the lifetime of the delayed fluorescence depends on their molecular structure, dynamic afterglow can be facilely achieved in the ensemble of a PRET‐CTE‐RTP system, making it very appealing in anticounterfeiting. Phosphorescence ; Materials science ; Afterglow ; Luminescence ; Fluorescence ; Energy transfer ; Optoelectronics ; Nanotechnology ; Atomic physics ; Optics ; Physics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Molecular Sensors and Ion Detection
Authors: Sandhya Venkateshalu | Gracita M. Tomboc | Byeongyoon Kim | Jinghong Li | Kwangyeol Lee
Source: ChemNanoMat (article, 2022-08-30)
Field: Materials Science — Materials Chemistry

Ordered Double Transition Metal MXenes Abstract Since the discovery of MXenes, research has progressed tremendously to explore MXenes with new compositions apart from the conventional Ti 3 C 2 T x . Recently, the MXene family further expanded with the discovery of ordered double transition metal MXenes, wherein the metal sites are occupied by two different transition metals, which can be arranged in‐plane or out‐of‐plane forming i‐MXenes or o‐MXenes, respectively. The feature of optimizing the properties of ordered double transition metal MXenes by precise engineering of the composition, number of metal layers, interlayer spacing, and surface functionalities is distinctive among the existing 2D materials. This review provides a brief overview of the theoretical and experimental studies on the ordered double transition metal MXenes to elucidate its structure and properties. In addition, the recent trends in the synthesis and the effects of fine‐tuning the composition, structure, and functional groups on their electrochemical performance are elaborated. The current challenges faced by these emerging MXenes and future research directions are also proposed. MXenes ; Transition metal ; Materials science ; MAX phases ; Nanotechnology ; Chemistry ; Carbide ; Metallurgy MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Memory and Neural Computing
Authors: Ning Zhang | Ting Huang | Peisi Xie | Zhu Yang | Lan Zhang | Xiaoping Wu | Zongwei Cai
Source: ACS Applied Materials & Interfaces (article, 2022-08-22)
Field: Chemistry — Inorganic Chemistry

Epitaxial Growth of Guanidyl-Functionalized Magnetic Metal–Organic Frameworks with Multiaffinity Sites for Selective Capture of Global Phosphopeptides The flexible and controlled synthesis of metal-organic framework (MOF)-derived hybrid nanostructures is of great significance in fine tuning of their enrichment performance in large-scale and in-depth phosphoproteome analysis. Herein, a magnetic guanidyl-functionalized MOF hybrid coating with multiaffinity sites, denoted as Fe<sub>3</sub>O<sub>4</sub>@G-ZIF-8, was fast fabricated via a one-pot epitaxial growth strategy for the first time and applied for selective and highly efficient enrichment of global phosphopeptides. The intrinsic unsaturated metal sites of ZIF-8 endow the surface-mounted MOF coatings with immobilized metal ion affinity chromatography interaction with multiphosphorylated peptides. The oriented anchoring of bifunctional guanidineacetic acid on the magnetic MOF nanospheres provides additional affinity sites (guanidyl groups) for specific recognition of phosphopeptides by "salt bridge" interaction, as well as active site carboxyl groups for the coordination with the metal ions. The as-prepared Fe<sub>3</sub>O<sub>4</sub>@G-ZIF-8 exhibits large surface area (382.5 m<sup>2</sup> g<sup>-1</sup>), good superparamagnetic property (41.6 emu g<sup>-1</sup>) and stability, and size-exclusion effect (1.73 nm), which can serve as a specific adsorbent for global phosphopeptide analysis with satisfactory selectivity, great detection sensitivity (1 fmol), and rapid magnetic separation. Moreover, the successful application of Fe<sub>3</sub>O<sub>4</sub>@G-ZIF-8 for selective capture of both multi- and mono-phosphopeptides from human saliva and serum demonstrated the great potential of magnetic surface-mounted MOF coatings in effective identification of low-abundance phosphopeptides by matrix-assisted laser desorption ionization time-of-flight mass spectrometry from complicated biological matrices. Materials science ; Epitaxy ; Metal ; Metal-organic framework ; Nanotechnology ; Chemical engineering ; Combinatorial chemistry ; Inorganic chemistry ; Organic chemistry ; Adsorption ; Metallurgy ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Molecular Sensors and Ion Detection