jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lihua Chen | Joseph Kern | Jordan P. Lightstone | Rampi Ramprasad
Source: Applied Physics Reviews (article, 2021-07-15)
Field: Materials Science — Materials Chemistry

Data-assisted polymer retrosynthesis planning Polymer informatics is being utilized to accelerate polymer discovery. However, the practical realization of the designed polymer is still slow due to synthesis challenges, e.g., difficulties with the identification of potential polymerization mechanisms and optimal reactants/solvents/processing conditions. In the past, synthesis pathways adopted for a target polymer have been heavily dependent on chemical intuition and past experience. To expedite this process, we have developed a data-driven approach to assist in polymer retrosynthesis planning. In this work, a dataset of polymerization reactions was manually accumulated from various resources to extract hundreds of synthetic templates and used as the training set. Further, a similarity metric was adopted to select synthetic templates and similar existing reactants for the new target polymer. Finally, prediction accuracy was measured by comparison with ground truth and/or bench chemists' estimation. The proposed data-driven polymer synthesis recommendation model has been deployed at https://www.polymergenome.org. Retrosynthetic analysis ; Template ; Computer science ; Intuition ; Polymer ; Polymerization ; Process (computing) ; Ground truth ; Artificial intelligence ; Materials science ; Chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemistry and Chemical Engineering
Authors: Shijun Long | Zhihua Ye | Yiqi Jin | Jiacheng Huang | Yiwan Huang | Yonggui Liao | Xuefeng Li
Source: Macromolecular Rapid Communications (article, 2021-01-25)
Field: Materials Science — Materials Chemistry

High‐Performance Photochromic Hydrogels for Rewritable Information Record Rewritable information record materials usually demand not only reversibly stimuli-responsive ability, but also strong mechanical properties. To achieve one photochromic hydrogel with super-strong mechanical strength, hydrophobic molecule spiropyran (SP) has been introduced into a copolymer based on ion-hybrid crosslink. The hydrogels exhibit both photoinduced reversible color changes and excellent mechanical properties, i.e., the tensile stress of 3.22 MPa, work of tension of 12.8 MJ m<sup>-3</sup> , and modulus of elasticity of 8.6 MPa. Moreover, the SP-based Ca<sup>2+</sup> crosslinked hydrogels can be enhanced further when exposed to UV-light via ionic interaction coordination between Ca<sup>2+</sup> , merocyanine (MC) with polar copolymer chain. In particular, hydrogels have excellent reversible conversion behavior, which can be used to realize repeatable writing of optical information. Thus, the novel design is demonstrated to support future applications in writing repeatable optical information, optical displays, information storage, artificial intelligence systems, and flexible wearable devices. Self-healing hydrogels ; Merocyanine ; Photochromism ; Spiropyran ; Copolymer ; Materials science ; Ultimate tensile strength ; Ionic bonding ; Elasticity (physics) ; Swelling ; Polymer chemistry ; Chemical engineering ; Nanotechnology ; Composite material ; Polymer ; Chemistry ; Ion ; Organic chemistry Photochromic and Fluorescence Chemistry ; Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications
Authors: Mohd Hafiz Mohd Zaid | H.A.A. Sidek | Khamirul Amin Matori | A. Abdu | K.A. Mahmoud | Maha M. AlShammari | E. Lacomme | Mohammad A. Imheidat | M.I. Sayyed
Source: Journal of Materials Research and Technology (article, 2021-02-03)
Field: Materials Science — Materials Chemistry

Influence of heavy metal oxides to the mechanical and radiation shielding properties of borate and silica glass system Six borate and silica glasses with varying compositions were investigated for their mechanical and radiation shielding viability. Makishima-Mackenzie elastic model was utilized to study the elastic properties of the investigated glasses. The obtained results illustrated that PbO and Bi2O3 oxides reduced the glass samples' mechanical properties. For instance, the bulks' model decreased between 68.15 and 44.10 GPa, the shear model also followed the same trend and decreased from 31.95 to 23.33 GPa, reducing the PbO and Bi2O3 ratios in the studied glass samples. Monte Carlo N-Particle Transport Code (MCNP-5) was utilized to evaluate the investigated glasses' shielding capacity. The obtained results depict that the highest linear attenuation coefficient (LAC) occurred at 0.356 MeV; it takes values 0.618, 1.024, 1.161, 1.271, 1.963, and 2.071 cm−1 for G1, G2, G3, G4, G5, and G6. Based on the simulated values of LAC, other shielding properties such as transmission rate (TR), radiation protection efficiency (RPE), half-value layer (HVL) were evaluated. The calculated results illustrated that the shielding properties enhanced with Bi2O3 and PbO insertion ratios. Materials science ; Electromagnetic shielding ; Boron ; Radiation shielding ; Composite material ; Attenuation ; Shielding effect ; Borate glass ; Metal ; Radiation ; Metallurgy ; Doping ; Optics ; Nuclear physics Radiation Shielding Materials Analysis ; Nuclear materials and radiation effects ; Advanced X-ray and CT Imaging
Authors: Alexander B. Sorokin
Source: Catalysis Today (article, 2021-03-24)
Field: Materials Science — Materials Chemistry

From mononuclear iron phthalocyanines in catalysis to μ-nitrido diiron complexes and beyond Catalysis ; Phthalocyanine ; Bimetallic strip ; Porphyrin ; Chemistry ; Combinatorial chemistry ; Metal ; Organic chemistry ; Nanotechnology ; Materials science Porphyrin and Phthalocyanine Chemistry ; Metal-Catalyzed Oxygenation Mechanisms ; Metalloenzymes and iron-sulfur proteins
Authors: Jakub Jadwiszczak | Daniel J. Kelly | Junqing Guo | Yangbo Zhou | Hongzhou Zhang
Source: ACS Applied Electronic Materials (article, 2021-04-07)
Field: Materials Science — Materials Chemistry

Plasma Treatment of Ultrathin Layered Semiconductors for Electronic Device Applications The incorporation of two-dimensional (2D) semiconductors into future electronic devices will require electronic-grade, large-scale, and cost-effective means of doping and chemical control over the electronic properties of the utilized materials. In general, the approaches currently employed in the semiconductor industry may prove ineffective or inefficient in the nanofabrication of devices based on large-scale synthetic 2D monolayers. Some reasons for this include low interaction cross-sections with ion beams and the local variability in doping level of as-synthesized 2D materials. Plasma processing has emerged in recent years as a promising candidate to enable this large-scale modification of 2D materials in a time-efficient and cost-effective manner. However, challenges remain in fine-tuning of the chemical functionalization of 2D materials, such that they can act as reliable building blocks for monolithic components in future, low-dimensional circuitry capable of rivaling integrated complementary metal–oxide–semiconductor (CMOS) solutions based on bulk silicon. In this Review, we discuss recent progress in understanding of the chemical and physical etching processes that occur when 2D semiconductors are exposed to reactive plasma. We overview aspects of mobility engineering and doping control in 2D field-effect transistors (FETs) treated with plasma, with a particular focus on contact and gate dielectric interfaces. We also discuss functional devices, such as photodetectors and energy harvesters, based on plasma-activated 2D materials and summarize the operational parameters encountered in the literature for the successful tuning of 2D semiconductor properties with different types of plasma. Materials science ; Semiconductor ; Nanotechnology ; Doping ; Electronics ; Transistor ; Semiconductor device ; Microelectronics ; Optoelectronics ; Field-effect transistor ; Surface modification ; Plasma etching ; Silicon ; Engineering physics ; Etching (microfabrication) ; Electrical engineering ; Layer (electronics) ; Engineering ; Mechanical engineering 2D Materials and Applications ; Nanowire Synthesis and Applications ; Graphene research and applications
Authors: Ganapathi Rao Kandregula | Sudip Mandal | Kothandaraman Ramanujam
Source: Journal of Photochemistry and Photobiology A Chemistry (article, 2021-01-23)
Field: Materials Science — Materials Chemistry

Molecular engineering of near-infrared active boron dipyrromethene moiety with various donors and acceptors for tuning the absorption behavior and electron injection of the resultant dyes BODIPY ; Chemistry ; Photochemistry ; Dye-sensitized solar cell ; Carbazole ; Acceptor ; Moiety ; Triphenylamine ; Phenothiazine ; Electron donor ; Density functional theory ; Cyanine ; Absorption (acoustics) ; Electron acceptor ; Molecule ; HOMO/LUMO ; Fluorescence ; Organic chemistry ; Computational chemistry ; Physical chemistry ; Materials science Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Carbon and Quantum Dots Applications
Authors: Jiabin Cui | Somnath Koley | Yossef E. Panfil | Adar Levi | Yonatan Ossia | Nir Waiskopf | Sergei Remennik | Meirav Oded | Uri Banin
Source: Journal of the American Chemical Society (article, 2021-11-18)
Field: Materials Science — Materials Chemistry

Neck Barrier Engineering in Quantum Dot Dimer Molecules via Intraparticle Ripening Coupled colloidal quantum dot (CQD) dimers represent a new class of artificial molecules composed of fused core/shell semiconductor nanocrystals. The electronic coupling and wave function hybridization are enabled by the formation of an epitaxial connection with a coherent lattice between the shells of the two neighboring quantum dots where the shell material and its dimensions dictate the quantum barrier characteristics for the charge carriers. Herein we introduce a colloidal approach to control the neck formation at the interface between the two CQDs in such artificial molecular constructs. This allows the tailoring of the neck barrier in prelinked homodimers formed via fusion of multifaceted wurtzite CdSe/CdS CQDs. The effects of reaction time, temperature, and excess ligands are studied. The neck filling process follows an intraparticle ripening mechanism at relatively mild reaction conditions while avoiding interparticle ripening. The degree of surface ligand passivation plays a key role in activating the surface atom diffusion to the neck region. The degree of neck filling strongly depends also on the initial relative orientation of the two CQDs, where homonymous plane attachment allows for facile neck growth, unlike the case of heteronymous plane attachment. Upon neck filling, the observed red-shift of the absorption and fluorescence measured both for ensemble and single dimers is assigned to enhanced hybridization of the confined wave function in CQD dimer molecules, as supported by quantum calculations. The fine-tuning of the particle interface introduced herein provides therefore a powerful tool to further control the extent of hybridization and coupling in CQD molecules. Chemistry ; Quantum dot ; Chemical physics ; Molecule ; Nanoparticle ; Nanotechnology ; Molecular physics ; Crystallography ; Materials science ; Organic chemistry Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Nanocluster Synthesis and Applications
Authors: Worawat Wattanathana | Natapol Suetrong | Peetikamol Kongsamai | Kantapat Chansaenpak | Nutthawat Chuanopparat | Yuranan Hanlumyuang | Pongsakorn Kanjanaboos | Suttipong Wannapaiboon
Source: Molecules (article, 2021-09-06)
Field: Materials Science — Materials Chemistry

Crystallographic and Spectroscopic Investigations on Oxidative Coordination in the Heteroleptic Mononuclear Complex of Cerium and Benzoxazine Dimer Among lanthanide-based compounds, cerium compounds exhibit a significant role in a variety of research fields due to their distinct tetravalency, high economic feasibility, and high stability of Ce(IV) complexes. Herein, a systematic investigation of crystallographic information, chemical properties, and mechanistic formation of the novel Ce(IV) complex synthesized from cerium(III) nitrate hexahydrate and 2,2'-(methylazanediyl)bis(methylene)bis(4-methylphenol) (MMD) ligand has been explored. According to the analysis of the crystallographic information, the obtained complex crystal consists of the Ce(IV) center coordinated with two nitrate ligands and two bidentate coordinated (<i>N</i>-protonated and O,O-deprotonated) MMD ligands. The fingerprint plots and the Hirshfeld surface analyses suggest that the C-H⋯O and C-H⋯π interactions significantly contribute to the crystal packing. The C-H⋯O and C-H⋯π contacts link the molecules into infinite molecular chains propagating along the [100] and [010] directions. Synchrotron powder X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS) techniques have been employed to gain an understanding of the oxidative complexation of Ce(IV)-MMD complex in detail. This finding would provide the possibility to systematically control the synthetic parameters and wisely design the precursor components in order to achieve the desired properties of novel materials for specific applications. Cerium ; Denticity ; Deprotonation ; Chemistry ; Crystallography ; Dimer ; Ligand (biochemistry) ; Lanthanide ; X-ray absorption spectroscopy ; Crystal structure ; Molecule ; Coordination complex ; Absorption spectroscopy ; Metal ; Inorganic chemistry ; Organic chemistry Lanthanide and Transition Metal Complexes ; Radioactive element chemistry and processing ; Thermal and Kinetic Analysis
Authors: Frédéric Dumur
Source: European Polymer Journal (article, 2021-08-27)
Field: Chemistry — Organic Chemistry

Recent advances on perylene-based photoinitiators of polymerization Photopolymer ; Perylene ; Polymerization ; Photoinitiator ; Monomer ; Photochemistry ; Materials science ; Nanotechnology ; Polymer science ; Chemistry ; Polymer ; Organic chemistry ; Molecule ; Composite material Photopolymerization techniques and applications ; Advanced Polymer Synthesis and Characterization ; Photochromic and Fluorescence Chemistry
Authors: Alessandro Bismuto | Patrick Finkelstein | Patrick Müller | Bill Morandi
Source: Helvetica Chimica Acta (article, 2021-11-15)
Field: Chemistry — Organic Chemistry

The Journey of Ni(I) Chemistry Abstract In the last twenty years, nickel has successfully imprinted its role in the field of homogeneous catalysis as a valid and complementary alternative to palladium and platinum catalysts. However, compared to those, there are often many different available pathways in nickel catalysis due to the facile access of intermediate oxidation states. Among them, Ni(I) has been increasingly proposed as a key oxidation state in multiple transformations. This oxidation state had already been suggested a long time ago but has only recently undergone a renaissance with extensive ligand design which has led to over 100 isolated Ni(I) complexes. In addition, the analysis of many catalytic cycles has revealed that the Ni(I) species can not only occur as a decomposition product perturbing a Ni(0)–Ni(II) pathway but can also play a key role in alternative Ni(I)–Ni(III) cycles. This behavior is highly dependent on the class of transformation and ligand employed in catalysis. Herein, we concisely describe the journey of this oxidation state, combining the information gathered from inorganic synthesis and mechanistic investigations, from its synthesis to its postulated role in different catalytic cycles. Chemistry ; Catalysis ; Nickel ; Oxidation state ; Catalytic cycle ; Palladium ; Ligand (biochemistry) ; Homogeneous ; Combinatorial chemistry ; Decomposition ; The Renaissance ; Platinum ; Homogeneous catalysis ; Organic chemistry Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Pavle Spasojević | Sanja I. Šešlija | Maja D. Marković | Olga Pantić | Katarina M. Antić | M. Spasojević
Source: Polymers (article, 2021-08-10)
Field: Materials Science — Biomaterials

Optimization of Reactive Diluent for Bio-Based Unsaturated Polyester Resin: A Rheological and Thermomechanical Study Nowadays, unsaturated polyester resins (UPR) are mainly obtained from non-renewable resources. The ever-increasing regulations and the continuous demand for more sustainability have led to extensive research towards more environmentally suitable alternatives to petroleum-based materials. However, one of the main disadvantages of bio-based UPR is their relatively high viscosity compared to petrochemical ones. In order to overcome this drawback, in this work, we investigated the possibility to lower the resin viscosity utilizing a mixture of dimethyl itaconate (DMI) and methyl methacrylate (MMA) as a reactive diluent. The effect of the DMI and MMA ratio on resin rheological properties was investigated. The optimal curing parameters were determined and all UPRs had a high gel content, which was shown to be dependent on the DMI and MMA ratio in the formulation. Furthermore, thermomechanical and mechanical properties of the resulting network were also found to be affected by the used reactive diluent mixture. A small substitution of DMI by MMA proved to be advantageous since it offers lower resin viscosity and improved mechanical properties. Diluent ; Rheology ; Materials science ; Petrochemical ; Viscosity ; Curing (chemistry) ; Polyester ; Chemical engineering ; Composite material ; Organic chemistry ; Chemistry biodegradable polymer synthesis and properties ; Catalysis for Biomass Conversion ; Polymer composites and self-healing
Authors: Samson Afewerki | Nicole Bassous | Samarah Vargas Harb | Marcus Alexandre Finzi Corat | Sushila Maharjan | Guillermo U. Ruiz‐Esparza | Mirian Michelle Machado de Paula | Thomas J. Webster | Carla Roberta Tim | Bartolomeu C. Viana | Danquan Wang | Xichi Wang | Fernanda Roberta Marciano | Anderson Oliveira Lobo
Source: Communications Biology (article, 2021-02-19)
Field: Materials Science — Biomaterials

Engineering multifunctional bactericidal nanofibers for abdominal hernia repair The engineering of multifunctional surgical bactericidal nanofibers with inherent suitable mechanical and biological properties, through facile and cheap fabrication technology, is a great challenge. Moreover, hernia, which is when organ is pushed through an opening in the muscle or adjacent tissue due to damage of tissue structure or function, is a dire clinical challenge that currently needs surgery for recovery. Nevertheless, post-surgical hernia complications, like infection, fibrosis, tissue adhesions, scaffold rejection, inflammation, and recurrence still remain important clinical problems. Herein, through an integrated electrospinning, plasma treatment and direct surface modification strategy, multifunctional bactericidal nanofibers were engineered showing optimal properties for hernia repair. The nanofibers displayed good bactericidal activity, low inflammatory response, good biodegradation, as well as optimal collagen-, stress fiber- and blood vessel formation and associated tissue ingrowth in vivo. The disclosed engineering strategy serves as a prominent platform for the design of other multifunctional materials for various biomedical challenges. Nanofiber ; Tissue engineering ; Scaffold ; Hernia repair ; Electrospinning ; Biomedical engineering ; Inflammation ; In vivo ; Hernia ; Materials science ; Medicine ; Surgery ; Nanotechnology ; Immunology ; Biology ; Biotechnology ; Polymer ; Composite material Electrospun Nanofibers in Biomedical Applications ; Hernia repair and management ; Tissue Engineering and Regenerative Medicine
Authors: Nabil A. Alhakamy | Osama A. A. Ahmed | Usama A. Fahmy | Shadab Md
Source: Polymers (article, 2021-03-13)
Field: Chemistry — Organic Chemistry

Development and In Vitro Evaluation of 2-Methoxyestradiol Loaded Polymeric Micelles for Enhancing Anticancer Activities in Prostate Cancer The present study aimed to formulate and optimize 2ME-loaded PMs (2ME-PMs) for enhancing the anticancer activity of 2ME in prostate cancer (PC). The 2ME-PMs were formulated using PEG-PLGA (PL), Tween 80 (TW80), and alpha-lipoic acid (ALA). The optimization was carried out using a Box-Behnken design with the PL, TW80, and ALA as the independent variables and particle size (PS) as the response. The formulation was optimized for the lowest possible PS, and the software suggested optimum formula with 100.282 mg, 2%, and 40 mg for PL, TW80, and ALA, respectively. The optimized PMs had spherical morphology with PS of 65.36 ± 2.2 nm, polydispersity index (PDI) of 0.273 ± 0.03, and entrapment efficiency of 65.23 ± 3.5%. The in vitro drug release was 76.3 ± 3.2% after 24 h. The cell line studies using PC-3 cells showed IC<sub>50</sub> values of 18.75 and 54.41 µmol for 2ME-PM and 2ME, respectively. The estimation of tumor biomarkers was also carried out. The tumor biomarkers caspase-9 (17.38 ± 1.42 ng/mL), tumor protein P53 (p53) (1050.0 ± 40.9 pg/mL), nitric oxide (NO) (0.693 ± 0.03 pg/mL), interleukin-1β (IL-1β) (25.84 ± 2.23 pg/mL), nuclear factor kappa B (NF-kB) (0.719 ± 0.07 pg/mL), interleukin-6 (IL-6) (2.53 ± 0.16 folds), and cyclooxygenase-2 (COX-2) (3.04 ± 0.5 folds) were determined for 2ME-PMs and the results showed that these values changed significantly compared to those of 2ME. Overall, the results showed that the formulation of 2ME to 2ME-PMs enhances the anticancer effect. The exploration of the combined advantages of PEG, PLGA, ALA, and PMs in cancer therapy and the delivery of 2ME is the major importance of this research work. PEG reduces the elimination of 2ME, PLGA enhances 2ME loading, ALA has an inherent apoptotic effect, and PMs can efficiently target tumor cells. 2-Methoxyestradiol ; Chemistry ; In vitro ; Prostate cancer ; Nuclear chemistry ; Cancer ; Biochemistry ; Medicine ; Internal medicine Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Computational Drug Discovery Methods
Authors: Ádám Révész | Marcell Gajdics
Source: Energies (review, 2021-02-04)
Field: Materials Science — Materials Chemistry

High-Pressure Torsion of Non-Equilibrium Hydrogen Storage Materials: A Review As the most abundant element in the world, hydrogen is a promising energy carrier and has received continuously growing attention in the last couple of decades. At the very moment, hydrogen fuel is imagined as the part of a sustainable and eco-friendly energy system, the “hydrogen grand challenge”. Among the large number of storage solutions, solid-state hydrogen storage is considered to be the safest and most efficient route for on-board applications via fuel cell devices. Notwithstanding the various advantages, storing hydrogen in a lightweight and compact form still presents a barrier towards the wide-spread commercialization of hydrogen technology. In this review paper we summarize the latest findings on solid-state storage solutions of different non-equilibrium systems which have been synthesized by mechanical routes based on severe plastic deformation. Among these deformation techniques, high-pressure torsion is proved to be a proficient method due to the extremely high applied shear strain that develops in bulk nanocrystalline and amorphous materials. Hydrogen storage ; Hydrogen ; Energy carrier ; Materials science ; Nanocrystalline material ; Hydrogen fuel ; Torsion (gastropod) ; Severe plastic deformation ; Fuel cells ; Process engineering ; Nanotechnology ; Nuclear engineering ; Chemical engineering ; Composite material ; Chemistry ; Engineering ; Microstructure Hydrogen Storage and Materials ; Boron and Carbon Nanomaterials Research ; High-pressure geophysics and materials