jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ricardo Alcántara | Pedro Lavela | Kristina Edström | Maximilian Fichtner | Top Khac Le | Christina Floraki | Dimitris Aivaliotis | Dimitra Vernardou
Source: Nanomaterials (article, 2023-12-15)
Field: Materials Science — Polymers and Plastics

Metal-Ion Intercalation Mechanisms in Vanadium Pentoxide and Its New Perspectives The investigation into intercalation mechanisms in vanadium pentoxide has garnered significant attention within the realm of research, primarily propelled by its remarkable theoretical capacity for energy storage. This comprehensive review delves into the latest advancements that have enriched our understanding of these intricate mechanisms. Notwithstanding its exceptional storage capacity, the compound grapples with challenges arising from inherent structural instability. Researchers are actively exploring avenues for improving electrodes, with a focus on innovative structures and the meticulous fine-tuning of particle properties. Within the scope of this review, we engage in a detailed discussion on the mechanistic intricacies involved in ion intercalation within the framework of vanadium pentoxide. Additionally, we explore recent breakthroughs in understanding its intercalation properties, aiming to refine the material's structure and morphology. These refinements are anticipated to pave the way for significantly enhanced performance in various energy storage applications. Pentoxide ; Vanadium ; Intercalation (chemistry) ; Materials science ; Metal ; Inorganic chemistry ; Ion ; Chemistry ; Metallurgy ; Organic chemistry Transition Metal Oxide Nanomaterials ; Advanced battery technologies research ; Advancements in Battery Materials
Authors: Yuxin Chen | Yunjia Jiang | Jiahao Li | Xianghao Hong | Hao‐Fei Ni | Lingyao Wang | Nan Ma | Mingman Tong | Rajamani Krishna | Yuanbin Zhang
Source: AIChE Journal (article, 2023-11-28)
Field: Chemistry — Inorganic Chemistry

Optimizing the cask effect in multicomponent natural gas purification to provide high methane productivity Abstract The efficient separation of CH 4 from natural gas containing C 2 H 6 and C 3 H 8 impurities is an important topic. Previous work on the separation of CH 4 /C 2 H 6 /C 3 H 8 mixtures often focuses on the C 3 H 8 /CH 4 selectivity, inadvertently sidelining the critical importance of C 2 H 6 /CH 4 selectivity. This oversight results in reduced CH₄ productivity and compromised separation efficiency, a phenomenon often termed as the “cask effect.” Herein, we fine‐tune the interrelationship between thermodynamics and kinetics, targeting enhanced CH 4 production. A synergistic thermodynamic–kinetic C 3 H 8 /CH 4 and C 2 H 6 /CH 4 selectivity is achieved using dynamic breakthrough experiments, underpinned by the stable metal–organic framework TIFSIX‐Cu‐TPA. The CH 4 productivity in TIFSIX‐Cu‐TPA is up to 5 mmol g −1 , surpassing most of the popular materials. Detailed density functional theory and molecular dynamics computational insights reveal a counteractive thermodynamic–kinetic relationship, proving pivotal for the simultaneous breakthrough of C 2 H 6 and C 3 H 8 under optimal conditions. Moreover, precise adsorption sites of C 2 H 6 and C 3 H 8 are clearly determined through in situ single‐crystal structures. Selectivity ; Chemistry ; Methane ; Adsorption ; Kinetics ; Density functional theory ; Natural gas ; Kinetic energy ; Molecular dynamics ; Thermodynamics ; Computational chemistry ; Physical chemistry ; Organic chemistry ; Catalysis ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Covalent Organic Framework Applications
Authors: Zong Yang Kong | Vincentius Surya Kurnia Adi | Juan Gabriel Segovia‐Hernández | Jaka Sunarso
Source: Digital Chemical Engineering (article, 2023-09-26)
Field: Materials Science — Materials Chemistry

Complementary role of large language models in educating undergraduate design of distillation column: Methodology development This paper explores the integration of large language models (LLMs), such as Chat-GPT, in chemical engineering education, departing from conventional practices that may not be universally accepted. While there is ongoing debate surrounding the acceptance of LLMs, driven by concerns over computational instability and potential inconsistencies, their inevitability in shaping our communication and interaction with technology cannot be ignored. As educators, we are positioned to play a vital role in guiding students toward the responsible, effective, and synergetic use of LLMs. Focusing specifically on distillation column design in undergraduate mass-transfer courses, this study demonstrates how Chat-GPT can be utilized as an auxiliary tool to create interactive learning environments and simulate real-world engineering thinking processes. It emphasizes the need for students to develop critical thinking skills and a thorough understanding of LLM principles, taking responsibility for their use and creations. While Chat-GPT should not be solely relied upon, its integration with fundamental principles of chemical engineering is crucial. The effectiveness and limitations of Chat-GPT are exemplified through two case studies, showcasing the importance of manual calculations and established simulation software as primary tools for guiding and validating engineering results and analyses. This paper also addresses the pedagogical implications of integrating LLMs into mass transfer courses, encompassing curriculum integration, facilitation, guidance, and ethical considerations. Recommendations are provided for incorporating LLMs effectively into the curriculum. Overall, this study contributes to the advancement of chemical engineering education by examining the benefits and limitations of LLMs as educational aids in the design process. Curriculum ; Engineering ethics ; Process (computing) ; Critical thinking ; Computer science ; Engineering ; Psychology ; Mathematics education ; Pedagogy Machine Learning in Materials Science
Authors: Michael Arkas | Michail Vardavoulias | Georgia Kythreoti | Dimitrios A. Giannakoudakis
Source: Pharmaceutics (review, 2023-02-04)
Field: Materials Science — Polymers and Plastics

Dendritic Polymers in Tissue Engineering: Contributions of PAMAM, PPI PEG and PEI to Injury Restoration and Bioactive Scaffold Evolution The capability of radially polymerized bio-dendrimers and hyperbranched polymers for medical applications is well established. Perhaps the most important implementations are those that involve interactions with the regenerative mechanisms of cells. In general, they are non-toxic or exhibit very low toxicity. Thus, they allow unhindered and, in many cases, faster cell proliferation, a property that renders them ideal materials for tissue engineering scaffolds. Their resemblance to proteins permits the synthesis of derivatives that mimic collagen and elastin or are capable of biomimetic hydroxy apatite production. Due to their distinctive architecture (core, internal branches, terminal groups), dendritic polymers may play many roles. The internal cavities may host cell differentiation genes and antimicrobial protection drugs. Suitable terminal groups may modify the surface chemistry of cells and modulate the external membrane charge promoting cell adhesion and tissue assembly. They may also induce polymer cross-linking for healing implementation in the eyes, skin, and internal organ wounds. The review highlights all the different categories of hard and soft tissues that may be remediated with their contribution. The reader will also be exposed to the incorporation of methods for establishment of biomaterials, functionalization strategies, and the synthetic paths for organizing assemblies from biocompatible building blocks and natural metabolites. Scaffold ; Dendrimer ; Tissue engineering ; Surface modification ; Chemistry ; Nanotechnology ; Regeneration (biology) ; Cell adhesion ; Polymer ; Biocompatible material ; Cell ; Materials science ; Cell biology ; Biomedical engineering ; Biochemistry ; Biology ; Organic chemistry Dendrimers and Hyperbranched Polymers ; Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies
Authors: Laura Velasco‐Garcia | Carla Casadevall
Source: Communications Chemistry (review, 2023-12-04)
Field: Materials Science — Materials Chemistry

Bioinspired photocatalytic systems towards compartmentalized artificial photosynthesis Artificial photosynthesis aims to produce fuels and chemicals from simple building blocks (i.e. water and carbon dioxide) using sunlight as energy source. Achieving effective photocatalytic systems necessitates a comprehensive understanding of the underlying mechanisms and factors that control the reactivity. This review underscores the growing interest in utilizing bioinspired artificial vesicles to develop compartmentalized photocatalytic systems. Herein, we summarize different scaffolds employed to develop artificial vesicles, and discuss recent examples where such systems are used to study pivotal processes of artificial photosynthesis, including light harvesting, charge transfer, and fuel production. These systems offer valuable lessons regarding the appropriate choice of membrane scaffolds, reaction partners and spatial arrangement to enhance photocatalytic activity, selectivity and efficiency. These studies highlight the pivotal role of the membrane to increase the stability of the immobilized reaction partners, generate a suitable local environment, and force proximity between electron donor and acceptor molecules (or catalysts and photosensitizers) to increase electron transfer rates. Overall, these findings pave the way for further development of bioinspired photocatalytic systems for compartmentalized artificial photosynthesis. Artificial photosynthesis ; Photosynthesis ; Photocatalysis ; Artificial light ; Environmental science ; Nanotechnology ; Astrobiology ; Materials science ; Chemistry ; Biology ; Physics ; Biochemistry Porphyrin and Phthalocyanine Chemistry ; Covalent Organic Framework Applications ; Electrocatalysts for Energy Conversion
Authors: Anjana Sathyan | Linlin Deng | Tessa Loman | Anja R. A. Palmans
Source: Catalysis Today (article, 2023-03-14)
Field: Chemistry — Organic Chemistry

Bioorthogonal catalysis in complex media: Consequences of using polymeric scaffold materials on catalyst stability and activity Bioorthogonal catalysis using transition-metal-based complexes (TMCs) is a promising approach for converting substrates to desired products in complex cellular media. Notably, the in situ activation of prodrugs or synthesis of active drugs with the aim to complement existing treatments in diseases such as cancer has received significant attention. Whereas the focus has initially been on optimizing ligands to enhance the activity and stability of the metal complexes, more recently the benign effects of compartmentalization of the catalyst into homogeneous or heterogeneous scaffolds have been unveiled. Such tailor-made carrier materials not only afford active catalysts but also permit to guide the catalyst to the site of interest in in vivo applications. This review will emphasize the potential of synthetic amphiphilic polymers that form compartmentalized nanostructures for TMCs. The use of amphiphilic polymers is well established in the field of nanomedicine for i.e. drug delivery purposes, but their application as homogeneous carrier materials for TMCs has been less well explored. Since synthetic polymers are readily functionalized with ligands and targeting moieties, they can act as versatile catalysts carriers. After a short overview of the state-of-the-art in bioorthogonal catalysis using ligand-based TMCs, we summarize the advances in using homogeneous natural polymers as scaffolds and synthetic heterogeneous carrier materials for bioorthogonal catalysis. We end this review by highlighting the recent advances of catalysis in complex media using TMCs embedded in nanostructures formed by amphiphilic synthetic polymers. The combination of polymer science and homogeneous catalysis with the field of nanomedicine may open up new opportunities for advancing the exciting field of bioorthogonal catalysis for therapeutic applications. Bioorthogonal chemistry ; Nanomedicine ; Catalysis ; Nanotechnology ; Amphiphile ; Polymer ; Combinatorial chemistry ; Chemistry ; Drug delivery ; Heterogeneous catalysis ; Materials science ; Nanoparticle ; Organic chemistry ; Copolymer ; Click chemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Cancer Research and Treatments
Authors: Tommaso Lorenzetto | Fabrizio Fabris | Alessandro Scarso
Source: Current Opinion in Colloid & Interface Science (article, 2023-02-24)
Field: Chemistry — Organic Chemistry

Recent metallosurfactants for sustainable catalysis in water In the field of green chemistry, micellar catalysis plays a central role for organic solvent replacement. Micelles ensure the solubilization or dispersion of catalyst and organic substrates in water imparting unique features in terms of chemo-, regio- and stereoselectivity. For metal-catalyzed reactions, a more robust approach for catalyst recycling consists in the synthesis of so-called metallosurfactants, in which a hydrophilic metal–containing headgroup is endowed with a hydrophobic ponytail, leading in water to the formation of metallomicelles. This fast-growing field of research is critically reviewed in this contribution, describing new trends and classifying the literature since 2017 based on the nature of the newly formed bond. Particular emphasis is reported on the specific features of metallosurfactants in terms of activities, selectivities and recyclability of the self-assembling catalysts. Catalysis ; Chemistry ; Nanotechnology ; Materials science ; Organic chemistry Chemical Synthesis and Reactions ; Nanomaterials for catalytic reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Jonathan Trouvé | Khalil Youssef | Sitthichok Kasemthaveechok | Rafael Gramage‐Doria
Source: ACS Catalysis (article, 2023-03-17)
Field: Chemistry — Inorganic Chemistry

Catalyst Complexity in a Highly Active and Selective Wacker-Type Markovnikov Oxidation of Olefins with a Bioinspired Iron Complex Palladium-catalyzed Wacker-type reactions occupy a central place in organic synthesis with important implications in industry. Pursuing more benign protocols by replacing palladium with first-row transition metals allowed the identification of iron as a privileged one in the last few years. Although the anti-Markovnikov selectivity for iron catalysts is well developed, the Markovnikov-selective reactions still afford significant quantities of alcohol side-products, and identification of reaction intermediates has remained elusive so far. Herein, we present an iron catalyst that affords Markovnikov ketone products from (hetero)aromatic and aliphatic olefins in up to 99% selectivity under ambient conditions with 190,000 turnover numbers and turnover frequencies of 74 h–1 at 50 °C. The catalyst design is based on the promiscuous activity encountered in the family of the cytochromes P-450 enzymes, and it enables the formation of iron-hydride species under catalytically relevant reaction conditions. Substrate scope assessment and mechanistic investigations suggest that the Markovnikov-selective catalytic cycle competes with unprecedented three additional catalytic cycles (alcohol formation, hydrogenation, and reductive homo-coupling) depending on the nature of the olefin and the reaction conditions. Markovnikov's rule ; Chemistry ; Catalysis ; Catalytic cycle ; Selectivity ; Combinatorial chemistry ; Organic chemistry ; Olefin fiber ; Wacker process ; Palladium ; Regioselectivity Metal-Catalyzed Oxygenation Mechanisms ; Catalytic C–H Functionalization Methods ; Metal complexes synthesis and properties
Authors: Hongxu Liu | Hung‐Hsun Lu | Yasin Alp | Ruiling Wu | S. Thayumanavan
Source: Progress in Polymer Science (article, 2023-12-09)
Field: Materials Science — Biomaterials

Structural determinants of stimuli-responsiveness in amphiphilic macromolecular nano-assemblies Amphiphile ; Macromolecule ; Nanotechnology ; Depolymerization ; Nano- ; Materials science ; Biophysics ; Chemistry ; Polymer ; Biology ; Copolymer ; Biochemistry Supramolecular Self-Assembly in Materials ; Luminescence and Fluorescent Materials ; Advanced Polymer Synthesis and Characterization
Authors: Huiru Yang | Hermenegildo Garcı́a | Changwei Hu
Source: Green Chemistry (review, 2023-12-16)
Field: Chemistry — Inorganic Chemistry

Hydrogenation of amides to amines by heterogeneous catalysis: a review A comprehensive summary of heterogeneous catalysts for the hydrogention of various amides with differnent structural feactures to amines. Catalysis ; Chemistry ; Heterogeneous catalysis ; Organic chemistry ; Combinatorial chemistry Asymmetric Hydrogenation and Catalysis ; Nanomaterials for catalytic reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Feng Zhao | Lin Lin | Jian Zhang | Jing Liu | Junyou Shi | Yann Le Godec | Alexandre Courac
Source: Advanced Materials Technologies (article, 2023-04-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ice‐Templating: Integrative Ice Frozen Assembly to Tailor Pore Morphology of Energy Storage and Conversion Devices Abstract Ice‐templating, also known as directional freezing or freeze‐casting, features the tunability of microstructure, the wide applicability of functional nanomaterials, and the fabrication of multiscale well‐controlled biomimetic materials. Recently, integrating ice‐templating with other materials’ processing technologies (such as, spraying, spinning, filtration, and hydrothermal), it has been investigated to tailor pore morphology of scaffolds for emerging applications. Such integration endows materials with various structures (cellular, dendritic, and lamellar) and dimensions (0D, 1D, 2D, and 3D), which opens up a new avenue for improving material properties and developing new materials. Herein, this review probes into the relationship of integrative ice frozen assembly with structure and describes the fundamental principles and synthesis strategies for preparing multi‐scale materials with complex biomimetic structures via ice‐templating. Focusing on ice crystal nucleation and growth, it summarizes the performance of ice‐templating in constructing pore geometries. Additionally, the review analyzes in depth the correlation between microstructure and macromorphology of final scaffolds, highlighting the application of integrative ice frozen assembly in electrochemical energy storage and conversion, and prospects for future research directions for this field. Materials science ; Nanotechnology ; Lamellar structure ; Microstructure ; Nanomaterials ; Nucleation ; Ice crystals ; Microscale chemistry ; Composite material ; Chemistry Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Aerogels and thermal insulation
Authors: Jan C. Fischer | Chun Li | Sebastian Hamer | Lars Heinke | Rainer Herges | Bryce S. Richards | Ian A. Howard
Source: Advanced Materials Interfaces (article, 2023-03-14)
Field: Chemistry — Inorganic Chemistry

GIWAXS Characterization of Metal–Organic Framework Thin Films and Heterostructures: Quantifying Structure and Orientation Abstract For optoelectronic applications of metal–organic framework (MOF) thin films, it is important to be able to fabricate films and heterostructures that are highly oriented relative to the substrate's surface normal. However, process optimization to achieve this is difficult without sufficiently detailed structural characterization of the deposited films. It is demonstrated that 2D grazing‐incidence wide‐angle X‐ray scattering (GIWAXS) data from a laboratory system go a long way to providing such characterization and can 1) better test structural models than 1D scans, 2) provide a quantitative estimate—useful for process optimization—of the fraction of the deposited film that has the desired surface‐oriented texture (2D powder), and 3) deliver such information as a function of depth into the film—useful for heterostructure characterization. Herein, GIWAXS data collection and analysis are introduced in the context of understanding MOF thin films, then it is shown how the desired oriented fraction (2D powder fraction) of UiO‐66 fabricated by vapor‐assisted conversion can be increased from 4% to over 95% by minimizing nucleation in solution. Finally, it is demonstrated that heterostructures of UiO‐66 and UiO‐67 can be grown wherein both layers are highly ordered (UiO‐66 83%, UiO‐67 &gt;94%) once synthetic protocols are optimized. Materials science ; Heterojunction ; Characterization (materials science) ; Nucleation ; Thin film ; Context (archaeology) ; Substrate (aquarium) ; Optoelectronics ; Nanotechnology ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; X-ray Diffraction in Crystallography
Authors: Amandine L. Flourat | Lorenzo Pezzana | S. Belgacem | Abdouramane Dosso | Marco Sangermano | Sami Fadlallah | Florent Allais
Source: Green Chemistry (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Levoglucosenone to 3D-printed green materials: synthesizing sustainable and tunable monomers for eco-friendly photo-curing Novel monomers were prepared through a chemo-enzymatic route from cellulose-based levoglucosenone and polymerized via thiol-ene click-chemistry. The resulting materials proved suitable for 3D-printing, offering well-defined three-dimensional objects. Monomer ; Environmentally friendly ; 3d printed ; Cellulose ; Polymerization ; Green chemistry ; 3D printing ; Curing (chemistry) ; Organic chemistry ; Chemistry ; Thiol ; Polymer science ; Materials science ; Chemical engineering ; Polymer chemistry ; Polymer ; Molecule ; Composite material ; Supramolecular chemistry ; Engineering Click Chemistry and Applications ; Photochromic and Fluorescence Chemistry ; biodegradable polymer synthesis and properties
Authors: Alexey Gusev | Elena Braga | Ekaterina Zamnius | Mikhail A. Kiskin | Amjad Ali | Glib Baryshnikov | Wolfgang Linert
Source: Dalton Transactions (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Mononuclear copper(<scp>i</scp>) complexes bearing a 3-phenyl-5-(pyridin-4-yl)-1,2,4-triazole ligand: synthesis, crystal structure, TADF-luminescence, and mechanochromic effects Three new mononuclear heteroleptic copper(I) halide complexes, [CuL(PPh<sub>3</sub>)<sub>2</sub>X] (X = Cl, Br, I), based on 3-phenyl-5-(pyridin-4-yl)-1,2,4-triazole (L) and triphenylphosphine (PPh<sub>3</sub>) ligands, have been prepared by reaction of CuX (X = Cl, Br, I), L and PPh<sub>3</sub> in a molar ratio of 1 : 1 : 2 in MeCN solutions. The synthesized complexes exhibit blue light emission in solutions and bright green emission in the crystal state with quantum yields of up to 100%. The luminescence decay analysis and density functional theory calculations revealed that the emission of solid samples at room temperature corresponds to the thermally activated delayed fluorescence, while that at 77 K is assigned to phosphorescence. Utilizing the studied complexes in OLED heterostructures resulted in high-performing green-emitting devices with an external quantum efficiency of up to 13.4%. Ligand (biochemistry) ; Luminescence ; Copper ; Bearing (navigation) ; Chemistry ; Organic chemistry ; Materials science ; Receptor ; Optoelectronics Luminescence and Fluorescent Materials ; Synthesis and Reactivity of Heterocycles ; Organic Light-Emitting Diodes Research