jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Arif Hassan Dar | Vijayendran Gowri | Rakesh Mishra | Rehan Khan | Govindasamy Jayamurugan
Source: Langmuir (article, 2021-12-29)
Field: Materials Science — Materials Chemistry

Nanotechnology-Assisted, Single-Chromophore-Based White-Light-Emitting Organic Materials with Bioimaging Properties White-light-emitting (WLE) organic materials, especially small molecules comprising a single chromophoric unit, have received much attention due to their tremendous use in modern-day electronic devices and biomaterials. They can increase the efficiency and lifetime of devices compared to the currently used combination approach. Herein, we explored a small symmetric push-pull organic molecule <b>Hexyl-TCBD</b> with a single 1,1,4,4-tetracyanobuta-1,3-diene (TCBD) chromophoric unit containing urea as a key functional group on an acceptor-donor∼donor-acceptor (A-D∼D-A) backbone for its ability to show white-light emission in solution as well as in the solid state. The luminescence was absent in the solid state due to the <i>H</i>-bonding- and π-stacking-driven quenching processes, while emission behavior in solution was tunable with variable CIE chromaticity index values via hydrogen (<i>H</i>)-bonding-governed disaggregation phenomena. Translation of WLE from the <b>Hexyl-TCBD</b> solution to a solid state was demonstrated by utilizing nonemissive polystyrene (80 wt % with respect to the chromophore) as the matrix to obtain WLE nanofibers (made by the electrospun technique) via segregating the molecules. The optical microscopy study validated the WLE nanofibers. The presence of multicolor photoluminescence, including white light, could be fine-tuned through various excitation wavelengths, solvent polarities, and polystyrene matrices. Furthermore, the detailed photophysical studies, including lifetime measurements, indicated that the inherent intramolecular charge transfer (ICT) bands of <b>Hexyl-TCBD</b> exhibit better ICT state stabilization by space charge distribution through the modulation of <i>H</i>-bonding between urea groups. Finally, a cytotoxicity study was performed for <b>Hexyl-TCBD</b> on normal and cancer cell lines using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assay to explore bioimaging applications in biosystems. MTT results revealed significant toxicity toward cancer cells, whereas normal cells exhibited good biocompatibility. Chromophore ; Luminescence ; Photoluminescence ; Photochemistry ; Intramolecular force ; Stacking ; Molecule ; Polystyrene ; Materials science ; Chemistry ; Chromaticity ; Acceptor ; Fluorophore ; Quenching (fluorescence) ; Quantum yield ; Nanotechnology ; Optoelectronics ; Fluorescence ; Optics ; Organic chemistry ; Polymer Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Conducting polymers and applications
Authors: Lulu Xue | Ying Pan | Shaohai Zhang | Yinjie Chen | Haifeng Yu | Yonggang Yang | Lixin Mo | Zhicheng Sun | Luhai Li | Huai Yang
Source: Crystals (article, 2021-07-20)
Field: Materials Science — Materials Chemistry

Fluorescent Azobenzene-Containing Compounds: From Structure to Mechanism The reversible photoisomerization of azobenzenes has been extensively studied to construct systems with optical responsiveness; however, this process limits the luminescence of these compounds. Recently, there have been many efforts to design and synthesize fluorescent azobenzene compounds, such as inhibition of electron transfer, inducing aggregation, and metal-enhancement, which make the materials ideal for application in fluorescence probes, light-emitting devices, molecular detection, etc. Herein, we review the recently reported progress in the development of various fluorescent azobenzenes and summarize the possible mechanism of their fluorescence emission. The potential applications of these materials are also discussed. Finally, in order to guide research in this field, the existing problems and future development prospects are discussed. Azobenzene ; Photoisomerization ; Fluorescence ; Luminescence ; Nanotechnology ; Mechanism (biology) ; Aggregation-induced emission ; Materials science ; Photochemistry ; Chemistry ; Combinatorial chemistry ; Molecule ; Optoelectronics ; Organic chemistry ; Optics ; Isomerization ; Physics ; Catalysis Photochromic and Fluorescence Chemistry ; Luminescence and Fluorescent Materials ; Polydiacetylene-based materials and applications
Authors: Khoa H. Ly | Inez M. Weidinger
Source: Chemical Communications (article, 2021-01-01)
Field: Chemistry — Electrochemistry

Understanding active sites in molecular (photo)electrocatalysis through complementary vibrational spectroelectrochemistry Highlighting vibrational spectroelectrochemistry for the investigation of synthetic molecular (photo) electrocatalysts for key energy conversion reactions. Electrocatalyst ; Chemistry ; Photochemistry ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Electrochemistry ; Physical chemistry ; Electrode Electrochemical Analysis and Applications ; CO2 Reduction Techniques and Catalysts ; Electrocatalysts for Energy Conversion
Authors: Louwanda Lakiss | Cassandre Kouvatas | Jean‐Pierre Gilson | Hristiyan A. Aleksandrov | Georgi N. Vayssilov | Nikolai Nesterenko | Svetlana Mintova | Valentin Valtchev
Source: Angewandte Chemie International Edition (article, 2021-10-16)
Field: Chemistry — Inorganic Chemistry

Unlocking the Potential of Hidden Sites in Faujasite: New Insights in a Proton Transfer Mechanism Zeolite Y and its ultra-stabilized hierarchical derivative (USY) are the most widely used zeolite-based heterogeneous catalysts in oil refining, petrochemisty, and other chemicals manufacturing. After almost 60 years of academic and industrial research, their resilience is unique as no other catalyst displaced them from key processes such as FCC and hydrocracking. The present study highlights the key difference leading to the exceptional catalytic performance of USY versus the parent zeolite Y in a multi-technique study combining advanced spectroscopies (IR and solid-state NMR) and molecular modeling. The results highlight a hitherto unreported proton transfer involving inaccessible active sites in sodalite cages that contributes to the exceptional catalytic performance of USY. Zeolite ; Faujasite ; Sodalite ; Catalysis ; Refining (metallurgy) ; Fluid catalytic cracking ; Chemical engineering ; Materials science ; Proton ; Mechanism (biology) ; Nanotechnology ; Chemistry ; Organic chemistry ; Metallurgy Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization ; Advanced NMR Techniques and Applications
Authors: Roberta Maria Bongiovanni | Sara Dalle Vacche | Alessandra Vitale
Source: Polymers (review, 2021-07-13)
Field: Chemistry — Organic Chemistry

Photoinduced Processes as a Way to Sustainable Polymers and Innovation in Polymeric Materials Photoinduced processes have gained considerable attention in polymer science and have greatly implemented the technological developments of new products. Therefore, a large amount of research work is currently developed in this area: in this paper we illustrate the advantages of a chemistry driven by light, the present perspectives of the technology, and summarize some of our recent research works, honoring the memory of Prof. Aldo Priola who passed away in March 2021 and was one of the first scientists in Italy to contribute to the field. Nanotechnology ; Field (mathematics) ; Engineering ethics ; Work (physics) ; Engineering physics ; Materials science ; Computer science ; Engineering ; Mechanical engineering Photopolymerization techniques and applications ; Advanced Polymer Synthesis and Characterization ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Wenyuan Li | Bo Guan | Tao Yang | Zhong‐Qiu Li | Wangying Shi | Hanchen Tian | Liang Ma | Thomas Kalapos | Xingbo Liu
Source: Journal of Power Sources (article, 2021-03-30)
Field: Materials Science — Materials Chemistry

Layer-structured triple-conducting electrocatalyst for water-splitting in protonic ceramic electrolysis cells: Conductivities vs. activity Conductivity ; Electrocatalyst ; Limiting current ; Electrolysis of water ; Desorption ; Electrolysis ; Chemistry ; Water splitting ; Rate-determining step ; Analytical Chemistry (journal) ; Ceramic ; Electrode ; Inorganic chemistry ; Electrochemistry ; Adsorption ; Chemical engineering ; Materials science ; Catalysis ; Physical chemistry ; Organic chemistry Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Advanced battery technologies research
Authors: Dakshi Kochhar | Megan K. DeBari | Rosalyn D. Abbott
Source: Frontiers in Bioengineering and Biotechnology (review, 2021-06-22)
Field: Materials Science — Biomaterials

The Materiobiology of Silk: Exploring the Biophysical Influence of Silk Biomaterials on Directing Cellular Behaviors Biophysical properties of the extracellular environment dynamically regulate cellular fates. In this review, we highlight silk, an indispensable polymeric biomaterial, owing to its unique mechanical properties, bioactive component sequestration, degradability, well-defined architectures, and biocompatibility that can regulate temporospatial biochemical and biophysical responses. We explore how the materiobiology of silks, both mulberry and non-mulberry based, affect cell behaviors including cell adhesion, cell proliferation, cell migration, and cell differentiation. Keeping in mind the novel biophysical properties of silk in film, fiber, or sponge forms, coupled with facile chemical decoration, and its ability to match functional requirements for specific tissues, we survey the influence of composition, mechanical properties, topography, and 3D geometry in unlocking the body's inherent regenerative potential. SILK ; Biomaterial ; Biocompatibility ; Cell adhesion ; Nanotechnology ; Adhesion ; Tissue engineering ; Extracellular matrix ; Chemistry ; Materials science ; Biophysics ; Cell biology ; Biomedical engineering ; Biology ; Biochemistry ; Engineering ; Composite material Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Cell Adhesion Molecules Research
Authors: Jong Hyeak Choe | Jeoung Ryul Park | Yun Seok Chae | Dae Won Kim | Doo San Choi | Hyojin Kim | Min‐Jung Kang | Hwimin Seo | Yong‐Ki Park | Chang Seop Hong
Source: Communications Materials (article, 2021-01-04)
Field: Chemistry — Inorganic Chemistry

Shaping and silane coating of a diamine-grafted metal-organic framework for improved CO2 capture Abstract Although metal-organic framework (MOF) powders can be successfully shaped by conventional methods, postsynthetic functionalization of the shaped MOFs remains almost unexplored, yet is required to overcome intrinsic limitations, such as CO 2 adsorption capacity and stability. Here, we present a scalable synthesis method for Mg 2 (dobpdc) MOF and its shaped beads, which are obtained by using a spray dry method after mixing Mg 2 (dobpdc) powders with alumina sol. The synthesized MOF/Al beads have micron-sized diameters with a moderate particle size distribution of 30–70 μm. They also maintain a high mechanical strength. N-ethylethylenediamine (een) functionalization and coating with long alkyl chain silanes results in een-MOF/Al-Si, which exhibits a significant working capacity of &gt;11 wt% CO 2 capture and high hydrophobicity. The een-MOF/Al-Si microbeads retain their crystallinity and improved CO 2 uptake upon exposure to humid conditions for three days at a desorption temperature of 140 °C. Silanes ; Silane ; Surface modification ; Materials science ; Coating ; Metal-organic framework ; Crystallinity ; Chemical engineering ; Alkyl ; Adsorption ; Desorption ; Nanotechnology ; Composite material ; Organic chemistry ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Membrane Separation and Gas Transport
Authors: Pēteris Zikmanis | Sergejs Koļesovs | Maija Ruklisha | Pāvels Semjonovs
Source: Bioresources and Bioprocessing (article, 2021-11-29)
Field: Materials Science — Biomaterials

Production of bacterial cellulose from glycerol: the current state and perspectives Current research in industrial microbiology and biotechnology focuses on the production of biodegradable microbial polymers as an environmentally friendly alternative to the still dominant fossil hydrocarbon-based plastics. Bacterial cellulose (BC) is important among microbial polymers due to its valuable properties and broad applications in variety of fields from medical to industrial technologies. However, the increase in BC production and its wider deployment is still limited by high costs of traditionally used raw materials. It is therefore necessary to focus on less expensive inputs, such as agricultural and industrial by-products or waste including the more extended use of glycerol. It is the environmentally harmful by-product of biofuel production and reducing it will also reduce the risk of environmental pollution. The experimental data obtained so far confirm that glycerol can be used as the renewable carbon source to produce BC through more efficient and environmentally friendly bioprocesses. This review summarizes current knowledge on the use of glycerol for the production of commercially prospective BC, including information on producer cultures, fermentation modes and methods used, nutrient medium composition, cultivation conditions, and bioprocess productivity. Data on the use of some related sugar alcohols, such as mannitol, arabitol, xylitol, for the microbial synthesis of cellulose are also considered, as well as the main methods and applications of glycerol pre-treatment briefly described. Environmentally friendly ; Bioprocess ; Raw material ; Xylitol ; Biochemical engineering ; Biotechnology ; Glycerol ; Waste management ; Industrial and production engineering ; Pulp and paper industry ; Environmental science ; Chemistry ; Fermentation ; Engineering ; Food science ; Organic chemistry ; Biology Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Polysaccharides and Plant Cell Walls
Authors: Tristan Giraud | Sabine Bouguet‐Bonnet | Marie‐José Stébé | Lionel Richaudeau | Guillaume Pickaert | Marie‐Christine Averlant‐Petit | Loïc Stefan
Source: Nanoscale (article, 2021-01-01)
Field: Materials Science — Biomaterials

Co-assembly and multicomponent hydrogel formation upon mixing nucleobase-containing peptides Peptide-based hydrogels are physical gels formed through specific supramolecular self-assembling processes, leading to ordered nanostructures which constitute the water entrapping scaffold of the soft material. Thanks to the inherent properties of peptides, these hydrogels are highly considered in the biomedical domain and open new horizons in terms of application in advanced therapies and biotechnologies. The use of one, and only one, native peptide to formulate a gel is by far the most reported approach to design such materials, but suffers from several limitations, including in terms of mechanical properties. To improve peptide-based hydrogels interest and give rise to innovative properties, several strategies have been proposed in the recent years, and the development of multicomponent peptide-based hydrogels appears as a promising and relevant strategy. Indeed, mixing two or more compounds to develop new materials is a much-used approach that has proven its effectiveness in a wide variety of domains, including polymers, composites and alloys. While still limited to a handful of examples, we would like to report herein on the formulation and the comprehensive study of multicomponent hybrid DNA-nucleobase/peptide-based hydrogels using a multiscale approach based on a large panel of analytical techniques (i.e., rheometry, proton relaxometry, SAXS, electronic microscopy, infrared, circular dichroism, fluorescence, Thioflavin T assays). Among the six multicomponent systems studied, the results highlight the synergistic role of the presence of the two complementary DNA-nucleobases (i.e., adenine/thymine and guanine/cytosine) on the co-assembling process from structural (e.g., morphology of the nanoobjects) to physicochemical (e.g., kinetics of formation, fluorescence properties) and mechanical (e.g., stiffness, resistance to external stress) properties. All the data confirm the relevance of the multicomponent peptide-based approach in the design of innovative hydrogels and bring another brick in the wall of the understanding of these complex and promising systems. Nucleobase ; Mixing (physics) ; DNA ; Peptide ; Self-healing hydrogels ; Chemistry ; Combinatorial chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Biochemistry Supramolecular Self-Assembly in Materials ; RNA Interference and Gene Delivery ; Advanced biosensing and bioanalysis techniques
Authors: Arunodaya Bhattacharya | Xiang Chen | Tim Graening | Josina W. Geringer | Jordan Reed | J. Henry | L. Pilloni | D. Terentyev | A. Puype | Thak Sang Byun | Yutai Katoh | M. Rieth | S.J. Zinkle
Source: Fusion Engineering and Design (article, 2021-11-25)
Field: Materials Science — Materials Chemistry

Irradiation hardening and ductility loss of Eurofer97 steel variants after neutron irradiation to ITER-TBM relevant conditions Materials science ; Ultimate tensile strength ; Necking ; Irradiation ; Elongation ; Hardening (computing) ; Ductility (Earth science) ; Metallurgy ; Strain hardening exponent ; Indentation hardness ; Work hardening ; Stress (linguistics) ; Composite material ; Microstructure ; Creep Fusion materials and technologies ; Nuclear Materials and Properties ; High Temperature Alloys and Creep
Authors: Katie Ollerton | Rebecca L. Greenaway | Anna G. Slater
Source: Frontiers in Chemistry (review, 2021-11-15)
Field: Chemistry — Organic Chemistry

Enabling Technology for Supramolecular Chemistry Supramolecular materials-materials that exploit non-covalent interactions-are increasing in structural complexity, selectivity, function, stability, and scalability, but their use in applications has been comparatively limited. In this Minireview, we summarize the opportunities presented by enabling technology-flow chemistry, high-throughput screening, and automation-to wield greater control over the processes in supramolecular chemistry and accelerate the discovery and use of self-assembled systems. Finally, we give an outlook for how these tools could transform the future of the field. Supramolecular chemistry ; Scalability ; Nanotechnology ; Exploit ; Computer science ; Automation ; Chemistry ; Materials science ; Engineering ; Molecule ; Organic chemistry Supramolecular Chemistry and Complexes ; Innovative Microfluidic and Catalytic Techniques Innovation ; Supramolecular Self-Assembly in Materials
Authors: D. Parajuli | K. Samatha
Source: Bibechana (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Structural analysis of Cu substituted Ni\Zn in Ni-Zn Ferrite Ni-Zn ferrites are soft ferrites basically popular for high-frequency devices. They have low coercivity, low permeability, and higher resistivity. These properties have their own benefits on one hand but on the other hand, we can make them more efficient by doping suitable elements in order for tuning their properties for other applications. It this work, highly conducting Cu is used for substituting Ni in Ni-Zn ferrites and prepared Ni0.5-xCuxZn0.5Fe2O4 (x = 0, 0.05, 0.1, 0.15 and 0.2) samples using the sol-gel auto-combustion process. We have studied their resulting structural parameter using X-ray Powder Diffraction (XRD) and Fourier Transform Infrared (FTIR) Spectroscopy method and compared with that of Cu substituted Zn Ni-Zn ferrites. Their structures are found to be single-phase cubic spinel similar to that of Cu substituted Zn. The lattice constant increases with Cu concentration opposite to that at Zn substitution. Likewise, the size of the crystallites was not in monotonic change with the doping concentration in both cases due to internal strain and cation distribution. The difference in the pattern of XRD and FTIR of our samples indicate their different but significant properties. The changes in the structure show the effect of Cu doping and indicate the possible interesting changes in their electric, electronic, and magnetic properties. BIBECHANA 18 (2021) 128-133 Ferrite (magnet) ; Materials science ; Metallurgy ; Composite material Magnetic Properties and Synthesis of Ferrites ; Advancements in Battery Materials ; Pigment Synthesis and Properties
Authors: Katrina W. Lexa | Kevin M. Belyk | Jeremy Henle | Bangping Xiang | Robert P. Sheridan | Scott E. Denmark | Rebecca T. Ruck | Edward C. Sherer
Source: Organic Process Research & Development (article, 2021-11-16)
Field: Materials Science — Materials Chemistry

Application of Machine Learning and Reaction Optimization for the Iterative Improvement of Enantioselectivity of Cinchona-Derived Phase Transfer Catalysts Molecular design benefits from a strong partnership between chemical intuition and machine learning. Given the proliferation of machine learning in the small molecule catalyst space, several ideas on how best to apply and interpret various 2D or 3D methods are under discussion across the field. We undertook an investigation of several methods for modeling a catalyst system with a large training set. The synthesis of the drug letermovir involves a key conjugate addition that is promoted asymmetrically by a cinchonidine-derived “bis-quat” phase transfer catalyst. An initial data set acquired from 177 catalysts was used to drive five additional rounds of optimization based on machine learning approaches. For this specific data set, random forest with 2D molecular descriptors outperformed all other 2D methods tested, alternative descriptor combinations, and 3D-based approaches. Improvement in the model performance was observed over time, and a high-throughput approach for the synthesis of new catalysts was key to iterating through larger rounds of optimization. Optimizing reaction conditions for one of the best catalysts identified during the machine learning work led to improvement of enantioselectivity to 89%. Catalysis ; Cinchona ; Cinchona Alkaloids ; Phase (matter) ; Chemistry ; Organocatalysis ; Combinatorial chemistry ; Computer science ; Organic chemistry ; Enantioselective synthesis Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Computational Drug Discovery Methods
Authors: Aanchna Sharma | T. Mukhopadhyay | Sanjay Mavinkere Rangappa | Suchart Siengchin | Vinod Kushvaha
Source: Research Square (preprint, 2021-09-14)
Field: Materials Science — Materials Chemistry

Advances in Computational Intelligence of Polymer Composite Materials: Machine Learning Assisted Modeling, Analysis and Design Composite number ; Computer science ; Artificial intelligence ; Machine learning ; Nanotechnology ; Materials science ; Algorithm Machine Learning in Materials Science ; Industrial Vision Systems and Defect Detection ; Manufacturing Process and Optimization