jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Megha Choudhary | Aaruni Sharma | S. Aravind Raj | Mohamed Thariq Hameed Sultan | David Hui | Ain Umaira Md Shah
Source: Nanotechnology Reviews (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Contemporary review on carbon nanotube (CNT) composites and their impact on multifarious applications Abstract Since their discovery in 1991, carbon nanotubes (CNTs) have found widespread use in various industries, from aerospace to energy, due to their excellent mechanical, thermal, electrical, and tribological properties. Their lightweight nature, small size, incredible tensile strength, and conductivity have made them very popular as reinforcements in metals, polymers, and even finding employment in additive manufacturing. In this review, we provide a rundown of these structures and discuss in detail the numerous methods used to process CNT-reinforced materials, such as chemical vapor deposition (CVD), ball milling, hot pressing, and selective laser melting. The limitations of manufacturing and processing these composites are also discussed, strengthened by the support of different published works. To understand the changes in the properties of these composites in terms of varying parameters such as temperature, CNT length, diameter, etc ., an extensive summary is provided, describing several techniques to perform experimental analysis and giving plausible reasons for attributing these changes. Consequently, we explore the specific areas of applications for these CNT-reinforced composites in fields such as aerospace, energy, biomedical, and automobile, and how they can be further processed and changed to allow for more affordable and efficient solutions in the future. Materials science ; Carbon nanotube ; Aerospace ; Composite material ; Ultimate tensile strength ; Chemical vapor deposition ; Tribology ; Polymer ; Nanotechnology ; Aerospace engineering Carbon Nanotubes in Composites ; Graphene research and applications ; Additive Manufacturing and 3D Printing Technologies
Authors: Fouad Damiri | Md. Habibur Rahman | Mehrukh Zehravi | Aeshah A. Awaji | Mohammed Z. Nasrullah | Heba A. Gad | Mutasem Z. Bani‐Fwaz | Rajender S. Varma | Mousa O. Germoush | Hamdan S. Al-malky | Amany A. Sayed | Satish Rojekar | Mohamed M. Abdel‐Daim | Mohammed Berrada
Source: Materials (review, 2022-02-23)
Field: Materials Science — Materials Chemistry

MXene (Ti3C2Tx)-Embedded Nanocomposite Hydrogels for Biomedical Applications: A Review Polymeric nanocomposites have been outstanding functional materials and have garnered immense attention as sustainable materials to address multi-disciplinary problems. MXenes have emerged as a newer class of 2D materials that produce metallic conductivity upon interaction with hydrophilic species, and their delamination affords monolayer nanoplatelets of a thickness of about one nm and a side size in the micrometer range. Delaminated MXene has a high aspect ratio, making it an alluring nanofiller for multifunctional polymer nanocomposites. Herein, we have classified and discussed the structure, properties and application of major polysaccharide-based electroactive hydrogels (hyaluronic acid (HA), alginate sodium (SA), chitosan (CS) and cellulose) in biomedical applications, starting with the brief historical account of MXene’s development followed by successive discussions on the synthesis methods, structures and properties of nanocomposites encompassing polysaccharides and MXenes, including their biomedical applications, cytotoxicity and biocompatibility aspects. Finally, the MXenes and their utility in the biomedical arena is deliberated with an eye on potential opportunities and challenges anticipated for them in the future, thus promoting their multifaceted applications. Self-healing hydrogels ; Nanocomposite ; Materials science ; Nanotechnology ; Composite material ; Polymer chemistry MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Sina Stocker | Johannes Gasteiger | Florian Becker | Stephan Günnemann | Johannes T. Margraf
Source: Machine Learning Science and Technology (article, 2022-10-11)
Field: Materials Science — Materials Chemistry

How robust are modern graph neural network potentials in long and hot molecular dynamics simulations? Abstract Graph neural networks (GNNs) have emerged as a powerful machine learning approach for the prediction of molecular properties. In particular, recently proposed advanced GNN models promise quantum chemical accuracy at a fraction of the computational cost. While the capabilities of such advanced GNNs have been extensively demonstrated on benchmark datasets, there have been few applications in real atomistic simulations. Here, we therefore put the robustness of GNN interatomic potentials to the test, using the recently proposed GemNet architecture as a testbed. Models are trained on the QM7-x database of organic molecules and used to perform extensive molecular dynamics simulations. We find that low test set errors are not sufficient for obtaining stable dynamics and that severe pathologies sometimes only become apparent after hundreds of ps of dynamics. Nonetheless, highly stable and transferable GemNet potentials can be obtained with sufficiently large training sets. Testbed ; Computer science ; Robustness (evolution) ; Molecular dynamics ; Benchmark (surveying) ; Quantum chemical ; Graph ; Artificial intelligence ; Artificial neural network ; Machine learning ; Set (abstract data type) ; Theoretical computer science ; Molecule ; Chemistry ; Computational chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Ángel Villabona-Ortíz | Kelly J. Figueroa-López | Rodrigo Ortega‐Toro
Source: Sustainability (article, 2022-03-20)
Field: Chemistry — Analytical Chemistry

Kinetics and Adsorption Equilibrium in the Removal of Azo-Anionic Dyes by Modified Cellulose This study introduces a new and bio-friendly adsorbent based on natural and cetyltrimethylammonium chloride (CTAC)-modified adsorbent prepared from wheat straw residues for the removal of Congo red (CR) and tartrazine azo-anionic dyes from aqueous solution. The adsorbent was characterized by thermogravimetric analysis (TGA), calorimetric differential (DSC), scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM/EDX), and pH point of zero charge (pHPZC) techniques. It was found that decreasing the adsorbent dose and increasing the initial concentration favors the removal of tartrazine and Congo red. Tartrazine adsorption capacities were 2.31 mg/g for the cellulose extracted from wheat residues (WC) and 18.85 mg/g for the modified wheat residue cellulose (MWC) for tartrazine as well as 18.5 mg/g for WC and 19.92 for MWC during Congo red (CR) adsorption, respectively. Increasing the initial and decreasing the adsorbent dose concentration favored the adsorption process. From time effect analysis, it was found that the equilibrium time was reached at 120 min when modified wheat cellulose was used and at 480 min when wheat cellulose was used. The kinetics of adsorption were described by pseudo-second-order in all cases with R2 &gt; 0.95. The obtained data equilibrium from this research was well-fitted by the Freundlich isotherm model. Tartrazine ; Adsorption ; Congo red ; Freundlich equation ; Chemistry ; Thermogravimetric analysis ; Point of zero charge ; Cellulose ; Nuclear chemistry ; Aqueous solution ; Endothermic process ; Chromatography ; Organic chemistry Dye analysis and toxicity ; Electrochemical sensors and biosensors ; Adsorption and biosorption for pollutant removal
Authors: Tingting Yang | Jingming Zhai | Dong Hu | Ruyue Yang | Guidan Wang | Yuanpei Li | Gaofeng Liang
Source: Pharmaceutics (review, 2022-09-11)
Field: Materials Science — Biomaterials

“Targeting Design” of Nanoparticles in Tumor Therapy Tumor-targeted therapy based on nanoparticles is a popular research direction in the biomedical field. After decades of research and development, both the passive targeting ability of the inherent properties of NPs and the active targeting based on ligand receptor interaction have gained deeper understanding. Unfortunately, most targeted delivery strategies are still in the preclinical trial stage, so it is necessary to further study the biological fate of particles in vivo and the interaction mechanism with tumors. This article reviews different targeted delivery strategies based on NPs, and focuses on the physical and chemical properties of NPs (size, morphology, surface and intrinsic properties), ligands (binding number/force, activity and species) and receptors (endocytosis, distribution and recycling) and other factors that affect particle targeting. The limitations and solutions of these factors are further discussed, and a variety of new targeting schemes are introduced, hoping to provide guidance for future targeting design and achieve the purpose of rapid transformation of targeted particles into clinical application. Endocytosis ; Nanotechnology ; Nanomedicine ; Targeted therapy ; In vivo ; Mechanism (biology) ; Nanoparticle ; Chemistry ; Receptor ; Materials science ; Medicine ; Biology ; Biotechnology ; Cancer Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Gerard Capellades | Jacob Otabil Bonsu | Allan S. Myerson
Source: CrystEngComm (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Impurity incorporation in solution crystallization: diagnosis, prevention, and control This work highlights recent advances in the diagnosis, prevention, and control of impurity incorporation during solution crystallization. Crystallization ; Impurity ; Materials science ; Work (physics) ; Control (management) ; Nanotechnology ; Chemical engineering ; Chemistry ; Computer science ; Thermodynamics ; Engineering ; Artificial intelligence ; Physics ; Organic chemistry Crystallization and Solubility Studies ; Enzyme Structure and Function ; Crystallography and molecular interactions
Authors: Dan Guo | Luis M. Moreno-Ramírez | Jia Yan Law | Yikun Zhang | V. Franco
Source: Science China Materials (article, 2022-06-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Excellent cryogenic magnetocaloric properties in heavy rare-earth based HRENiGa2 (HRE = Dy, Ho, or Er) compounds Abstract RENiX 2 compounds, where RE = rare-earth element and X = p -block element, have been highly regarded for cryogenic magnetocaloric applications. Depending on the elements, they can crystallize in CeNiSi 2 -type, NdNiGa 2 -type, or MgCuAl 2 -type crystal structures, showing different types of magnetic ordering and thus affect their magnetic properties. Regarding the magnetocaloric effect, MgCuAl 2 -type aluminides show larger values than those of the CeNiSi 2 -type silicides and the NdNiGa 2 -type gallides due to the favored ferromagnetic ground state. However, RENiGa 2 gallides can crystallize in either NdNiGa 2 - or MgCuAl 2 -type structures depending on the RE element. In this work, we select heavy RE (HRE) elements for exploring the microstructure, magnetic ordering and magnetocaloric performance of HRENiGa 2 (HRE = Dy, Ho or Er) gallides. They all crystallize in the desired MgCuAl 2 -type crystal structure which undergoes a second-order transition from ferro- to para-magnetic state with increasing temperature. The maximum isothermal entropy change (∣∆ S iso max ∣) values are 6.2, 10.4, and 11.4 J kg −1 K −1 (0–5 T) for DyNiGa 2 , HoNiGa 2 , and ErNiGa 2 , respectively, which are comparable to many recently reported cryogenic magnetocaloric materials. Particularly, the excellent magnetocaloric properties of HoNiGa 2 and ErNiGa 2 compounds, including their composite, fall in the temperature range that enables them for the in-demand hydrogen liquefaction systems. Magnetic refrigeration ; Materials science ; Ferromagnetism ; Isothermal process ; Crystallography ; Crystal structure ; Rare earth ; Ground state ; Atmospheric temperature range ; Condensed matter physics ; Thermodynamics ; Magnetization ; Metallurgy ; Magnetic field ; Chemistry ; Physics Magnetic and transport properties of perovskites and related materials ; Rare-earth and actinide compounds ; Magnetic Properties of Alloys
Authors: Wasan A. Muslim | Talib M. Albayati | Salam K. Al-Nasri
Source: Scientific Reports (article, 2022-08-16)
Field: Chemistry — Inorganic Chemistry

Decontamination of actual radioactive wastewater containing 137Cs using bentonite as a natural adsorbent: equilibrium, kinetics, and thermodynamic studies Batch adsorption treatment using Iraqi bentonite as a natural adsorbent was adopted in this study to decontaminate actual <sup>137</sup>Cs radioactive wastewater from the Al-Tuwaitha Nuclear Research Center, located south of Baghdad. The bentonite characterization was applied before and after treatment, using chemical compositions analyses, X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), Brunauer-Emmett-Teller (BET) surface area analysis and Fourier-transform infrared spectroscopy (FT-IR). The batch adsorption mode was applied with the initial radioactivity concentration (1440.5 Bq/L), solid/liquid ratio (1 g/L), pH (6-8), contact time (1.5 h), and temperature (298°K). The adsorption experiments showed a decontamination removal efficiency of about 95.66% of <sup>137</sup>Cs. A Freundlich adsorption isotherm model was approved for the adsorption of <sup>137</sup>Cs, with a coefficient of determination R<sup>2</sup> = 0.998. A pseudo-second-order model fitted well with the adsorption of <sup>137</sup>Cs, with R<sup>2</sup> = 0.983. The positive value of ΔH° in the thermodynamic results indicated that the adsorption process was endothermic physisorption (ΔH° = 15.01 kJ mol<sup>-1</sup>), spontaneous and favorable (ΔG° = -7.66 kJ mol<sup>-1</sup> K<sup>-1</sup>), with a very low degree of disorder (ΔS° = 0.076 kJ mol<sup>-1</sup> K<sup>-1</sup>). Adsorption ; Endothermic process ; Freundlich equation ; Bentonite ; Nuclear chemistry ; Human decontamination ; Fourier transform infrared spectroscopy ; Physisorption ; Gibbs free energy ; Chemistry ; Scanning electron microscope ; Materials science ; Chemical engineering ; Waste management ; Organic chemistry ; Thermodynamics Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Radioactive contamination and transfer
Authors: Daniel Braatz | Mariam Cherri | Michael Tully | Mathias Dimde | Guoxin Ma | Ehsan Mohammadifar | Felix Reisbeck | Vahid Ahmadi | Michael Schirner | Rainer Haag
Source: Angewandte Chemie International Edition (review, 2022-05-16)
Field: Materials Science — Biomaterials

Chemical Approaches to Synthetic Drug Delivery Systems for Systemic Applications Poor water solubility and low bioavailability of active pharmaceutical ingredients (APIs) are major causes of friction in the pharmaceutical industry and represent a formidable hurdle for pharmaceutical drug development. Drug delivery remains the major challenge for the application of new small-molecule drugs as well as biopharmaceuticals. The three challenges for synthetic delivery systems are: (i) controlling drug distribution and clearance in the blood; (ii) solubilizing poorly water-soluble agents, and (iii) selectively targeting specific tissues. Although several polymer-based systems have addressed the first two demands and have been translated into clinical practice, no targeted synthetic drug delivery system has reached the market. This Review is designed to provide a background on the challenges and requirements for the design and translation of new polymer-based delivery systems. This report will focus on chemical approaches to drug delivery for systemic applications. Drug ; Drug delivery ; Computer science ; Biochemical engineering ; Risk analysis (engineering) ; Medicine ; Nanotechnology ; Pharmacology ; Engineering ; Materials science Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Dendrimers and Hyperbranched Polymers
Authors: Mohamed Ali Kouka | Fethi Abbassi | Mohamed Habibi | France Chabert | Ali Zghal | Christian Garnier
Source: Advanced Engineering Materials (article, 2022-10-25)
Field: Materials Science — Polymers and Plastics

4D Printing of Shape Memory Polymers, Blends, and Composites and Their Advanced Applications: A Comprehensive Literature Review 4D printing is defined as the additive manufacturing process of smart (stimuli‐responsive) materials. Shape memory materials are sensitive to specific stimuli such as heat, electricity, magnetic fields, etc., which can change their form or properties. This characteristic gives the material a dynamic behavior over time (the fourth dimension). The application of the 4D printing technique is currently being explored in various fields, including soft robotics, electrical devices, deployable structures, medical implants, and medicine delivery systems. This article first examines the fundamentals of 3D printing techniques, their advantages, and limitations. Then, the shape memory materials are categorized and reviewed according to their type (shape memory polymers, shape memory composites, polymer blends, etc.) and stimulus responsiveness. Finally, different properties of shape memory materials like shape memory effect, thermomechanical properties, and their compatibility with different types of additive manufacturing processes are discussed. Shape-memory alloy ; Shape-memory polymer ; Materials science ; Smart material ; 3D printing ; Compatibility (geochemistry) ; Soft robotics ; Polymer ; Composite material ; Mechanical engineering ; Computer science ; Actuator ; Artificial intelligence Polymer composites and self-healing ; Advanced Materials and Mechanics ; Advanced Sensor and Energy Harvesting Materials
Authors: Jeng-Yuan Tsai | Jinbo Pan | Hsin Lin | Arun Bansil | Qimin Yan
Source: Nature Communications (article, 2022-01-25)
Field: Materials Science — Materials Chemistry

Antisite defect qubits in monolayer transition metal dichalcogenides Being atomically thin and amenable to external controls, two-dimensional (2D) materials offer a new paradigm for the realization of patterned qubit fabrication and operation at room temperature for quantum information sciences applications. Here we show that the antisite defect in 2D transition metal dichalcogenides (TMDs) can provide a controllable solid-state spin qubit system. Using high-throughput atomistic simulations, we identify several neutral antisite defects in TMDs that lie deep in the bulk band gap and host a paramagnetic triplet ground state. Our in-depth analysis reveals the presence of optical transitions and triplet-singlet intersystem crossing processes for fingerprinting these defect qubits. As an illustrative example, we discuss the initialization and readout principles of an antisite qubit in WS<sub>2</sub>, which is expected to be stable against interlayer interactions in a multilayer structure for qubit isolation and protection in future qubit-based devices. Our study opens a new pathway for creating scalable, room-temperature spin qubits in 2D TMDs. Qubit ; Intersystem crossing ; Quantum computer ; Spin (aerodynamics) ; Realization (probability) ; Dumbbell ; Singlet state ; Transition metal ; Physics ; Nanotechnology ; Materials science ; Condensed matter physics ; Quantum ; Optoelectronics ; Chemistry ; Quantum mechanics ; Excited state 2D Materials and Applications ; Electronic and Structural Properties of Oxides ; Graphene research and applications
Authors: Ayoub Ouarga | Noureddine Lebaz | Mohamad Tarhini | Hassan Noukrati | Allal Barroug | Abdelhamid Elaı̈ssari | Hicham Ben Youcef
Source: Journal of Molecular Liquids (article, 2022-03-07)
Field: Materials Science — Polymers and Plastics

Towards smart self-healing coatings: Advances in micro/nano-encapsulation processes as carriers for anti-corrosion coatings development Self-healing ; Materials science ; Nanotechnology ; Encapsulation (networking) ; Corrosion ; Computer science ; Metallurgy ; Medicine Polymer composites and self-healing ; Corrosion Behavior and Inhibition ; Surface Modification and Superhydrophobicity
Authors: Zachary S. Parr | Jorge Borges‐González | Reem B. Rashid | Karl J. Thorley | Dilara Meli | Bryan D. Paulsen | Joseph Strzalka | Jonathan Rivnay | Christian B. Nielsen
Source: Advanced Materials (article, 2022-01-25)
Field: Materials Science — Polymers and Plastics

From p‐ to n‐Type Mixed Conduction in Isoindigo‐Based Polymers through Molecular Design Organic mixed ionic and electronic conductors are of significant interest for bioelectronic applications. Here, three different isoindigoid building blocks are used to obtain polymeric mixed conductors with vastly different structural and electronic properties which can be further fine-tuned through the choice of comonomer unit. This work shows how careful design of the isoindigoid scaffold can afford highly planar polymer structures with high degrees of electronic delocalization, while subtle structural modifications can control the dominant charge carrier (hole or electron) when probed in organic electrochemical transistors. A combination of experimental and computational techniques is employed to probe electrochemical, structural, and mixed ionic and electronic properties of the polymer series which in turn allows the derivation of important structure-property relations for this promising class of materials in the context of organic bioelectronics. Ultimately, these findings are used to outline robust molecular-design strategies for isoindigo-based mixed conductors that can support efficient p-type, n-type, and ambipolar transistor operation in an aqueous environment. Materials science ; Ambipolar diffusion ; Bioelectronics ; Delocalized electron ; Nanotechnology ; Ionic bonding ; Context (archaeology) ; Conductive polymer ; Transistor ; Organic electronics ; Organic semiconductor ; Polymer ; Optoelectronics ; Ion ; Electrical engineering ; Electron ; Organic chemistry ; Chemistry ; Voltage ; Biosensor Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Synthesis and properties of polymers
Authors: Roberto M. Diaz‐Rodriguez | Diogo A. Gálico | Daniel Chartrand | Elizaveta A. Suturina | Muralee Murugesu
Source: Journal of the American Chemical Society (article, 2022-01-06)
Field: Materials Science — Materials Chemistry

Toward Opto-Structural Correlation to Investigate Luminescence Thermometry in an Organometallic Eu(II) Complex Lanthanide-based luminescent materials have unique properties and are well-studied for many potential applications. In particular, the characteristic 5d → 4f emission of divalent lanthanide ions such as Eu<sup>II</sup> allows for tunability of the emissive properties via modulation of the coordination environment. We report the synthesis and photoluminescence investigation of pentamethylcyclopentadienyleuropium(II) tetrahydroborate bis(tetrahydrofuran) dimer (<b>1</b>), the first example of an organometallic, discrete molecular Eu<sup>II</sup> band-shift luminescence thermometer. Complex <b>1</b> exhibits an absolute sensitivity of 8.2 cm<sup>-1</sup> K<sup>-1</sup> at 320 K, the highest thus far observed for a lanthanide-based band-shift thermometer. Opto-structural correlation via variable-temperature single-crystal X-ray diffraction and fluorescence spectroscopy allows rationalization of the remarkable thermometric luminescence of complex <b>1</b> and reveals the significant potential of molecular Eu<sup>II</sup> compounds in luminescence thermometry. Luminescence ; Lanthanide ; Chemistry ; Photoluminescence ; Luminescent Measurements ; Fluorescence ; Physical chemistry ; Photochemistry ; Analytical Chemistry (journal) ; Ion ; Crystallography ; Optoelectronics ; Materials science ; Organic chemistry ; Optics Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Luminescence Properties of Advanced Materials