jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ziyuan Han | Yongcun Song | Luoning County Market Supervision Administration, Luoning, 471700, China | Jingxuan Wang | Sichao Li | Duo Pan | Chuntai Liu | Zhanhu Guo
Source: ES Energy & Environments (article, 2023-01-01)
Field: Chemistry — Spectroscopy

Research Progress of Thermal Insulation Materials used in Spacesuits This paper analyzes the design requirements of advanced spacesuit thermal insulation materials, sorts out the development direction of advanced spacesuit thermal insulation materials, and provides ideas for further research. Thermal insulation ; Engineering ; Thermal ; Mechanical engineering ; Materials science ; Engineering physics ; Architectural engineering ; Construction engineering ; Nanotechnology ; Physics Aerogels and thermal insulation ; Space Exploration and Technology ; Silicone and Siloxane Chemistry
Authors: Júlio Cesar Mendes Lobato | Tiago da Silva Arouche | Jordan Del Nero | TarcisoAndrade Filho | Rosivaldo S. Borges | Antônio Maia de Jesus Chaves Neto
Source: Journal of Molecular Structure (article, 2023-04-18)
Field: Chemistry — Physical and Theoretical Chemistry

Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics Molecular dynamics ; Chemistry ; Zigzag ; Carbon nanotube ; Docking (animal) ; Interaction energy ; Molecular model ; Potential of mean force ; Nanotube ; Chemical physics ; Metadynamics ; Computational chemistry ; Nanotechnology ; Molecule ; Stereochemistry ; Materials science thermodynamics and calorimetric analyses ; Computational Drug Discovery Methods ; SARS-CoV-2 and COVID-19 Research
Authors: Andrew Tarzia | Emma H. Wolpert | Kim E. Jelfs | Giovanni M. Pavan
Source: Chemical Science (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Systematic exploration of accessible topologies of cage molecules <i>via</i> minimalistic models Cages are macrocyclic structures with an intrinsic internal cavity that support applications in separations, sensing and catalysis. These materials can be synthesised <i>via</i> self-assembly of organic or metal-organic building blocks. Their bottom-up synthesis and the diversity in building block chemistry allows for fine-tuning of their shape and properties towards a target property. However, it is not straightforward to predict the outcome of self-assembly, and, thus, the structures that are practically accessible during synthesis. Indeed, such a prediction becomes more difficult as problems related to the flexibility of the building blocks or increased combinatorics lead to a higher level of complexity and increased computational costs. Molecular models, and their coarse-graining into simplified representations, may be very useful to this end. Here, we develop a minimalistic toy model of cage-like molecules to explore the stable space of different cage topologies based on a few fundamental geometric building block parameters. Our results capture, despite the simplifications of the model, known geometrical design rules in synthetic cage molecules and uncover the role of building block coordination number and flexibility on the stability of cage topologies. This leads to a large-scale and systematic exploration of design principles, generating data that we expect could be analysed through expandable approaches towards the rational design of self-assembled porous architectures. Cage ; Network topology ; John Cage ; Computer science ; Topology (electrical circuits) ; Mathematics ; Combinatorics ; Computer network ; History Supramolecular Chemistry and Complexes ; Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography
Authors: Hailong Fan
Source: Polymer Journal (review, 2023-03-03)
Field: Materials Science — Surfaces, Coatings and Films

Getting glued in the sea Adhesive ; Seawater ; Adhesion ; Materials science ; Polymer science ; Nanotechnology ; Composite material ; Layer (electronics) ; Geology ; Oceanography Polymer Surface Interaction Studies ; Surface Modification and Superhydrophobicity ; Marine Biology and Environmental Chemistry
Authors: Franklin Oré Areche | C. M. Caira Mamani | José A. Cárdenas | Liliana Asunción Sumarriva-Bustinza | Pedro Antonio Palomino Pastrana | María Soledad Porras Roque | Maxgabriel Alexis Calla Huayapa | Cristhian Yimmy Hilasaca Zea | Olga Giovanna Valderrama Ríos | Javier Enrrique Sotelo Montes | Elizabeth Paitán-Anticona | Nadia Lys Chávez-Sumarriva | Abel Alberto Muñiz Paucarmayta | Víctor Guillermo Sánchez Araujo | Marco Herber Muñiz Paucarmayta | S. M. Carrasco | Rafael Julián Malpartida Yapias | D. C. Paricanaza-Ticona
Source: Brazilian Journal of Biology (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

A comprehensive review on monitoring and purification of water through tunable 2D nanomaterials Instead of typical household trash, the heavy metal complexes, organic chemicals, and other poisons produced by huge enterprises threaten water systems across the world. In order to protect our drinking water from pollution, we must keep a close eye on the situation. Nanotechnology, specifically two-dimensional (2D) nanomaterials, is used in certain wastewater treatment systems. Graphene, g-C3N4, MoS2, and MXene are just a few examples of emerging 2D nanomaterials that exhibit an extraordinary ratio of surface (m3), providing material consumption, time consumption, and treatment technique for cleaning and observing water. In this post, we'll talk about the ways in which 2D nanomaterials may be tuned to perform certain functions, namely how they can be used for water management. The following is a quick overview of nanostructured materials and its possible use in water management: Also discussed in length are the applications of 2D nanomaterials in water purification, including pollutant adsorption, filtration, disinfection, and photocatalysis. Fluorescence sensors, colorimetric, electrochemical, and field-effect transistors are only some of the devices being studied for their potential use in monitoring water quality using 2D nanomaterials. Utilizing 2D content has its benefits and pitfalls when used to water management. New developments in this fast-expanding business will boost water treatment quality and accessibility in response to rising awareness of the need of clean, fresh water among future generations. Nanomaterials ; Nanotechnology ; Portable water purification ; Water quality ; Pollutant ; Water pollutants ; Water treatment ; Materials science ; Wastewater ; Biochemical engineering ; Environmental science ; Environmental engineering ; Environmental chemistry ; Engineering ; Chemistry ; Biology MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Advanced biosensing and bioanalysis techniques
Authors: Lei Zhou | Yaqiong Su | Tong‐Liang Hu
Source: Science China Materials (article, 2023-07-06)
Field: Materials Science — Materials Chemistry

Theoretical insights into the selective oxidation of methane to methanol on single-atom alloy catalysts Methane ; Catalysis ; Methanol ; Dissociation (chemistry) ; Density functional theory ; Anaerobic oxidation of methane ; Materials science ; Atom (system on chip) ; Physical chemistry ; Photochemistry ; Inorganic chemistry ; Chemistry ; Computational chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Gyoung Gug Jang | Jiheon Jun | Sinchul Yeom | Mina Yoon | Yi Su | John E. Wade | Michael S. Stephens | Jong K. Keum
Source: Coatings (article, 2023-05-10)
Field: Materials Science — Biomaterials

Atmospheric Pressure Plasma Treatment of Magnesium Alloy for Enhanced Coating Adhesion and Corrosion Resistance Atmospheric pressure plasma (AP) treatment, using an open-air jet of ionized CO2, N2, or air, was applied to AZ91D Mg alloy surfaces to investigate its effects on primer coating adhesion and corrosion resistance. The CO2 and air AP treatments formed an O- and C-rich surface layer (Mg-O-C) consisting of agglomerated nanoparticles and pits with a depth of a few microns and increasing the surface roughness by 6–8 times compared with the reference 600 grit-finished surface. Then, three commercial primers, zinc phosphate (ZnP), chromate-containing epoxy, and MIL23377, were applied on the treated surfaces to evaluate the corrosion resistance associated with the coating adhesion. Microscopic analysis demonstrated stronger interlocking between the primer layer and the nano-/microrough Mg-O-C surface compared to the untreated (600 grit-finished) surfaces, indicating improved coating adhesion and corrosion resistance. Crosscut tests of the MIL23377 primer on the CO2 and air AP-treated surfaces showed the highest level of adhesion, ASTM class 5B. Salt spray corrosion tests showed that after 8 days of exposure, the primer coatings on air AP-treated surfaces had corrosion areas that were more than four times smaller than that of the 600 grit-finished surface. The N2 AP treatment showed similar adhesion enhancement. The preliminary operation expenses for AP treatment using CO2, N2, and air were estimated at USD 30.62, USD 35.45, and USD 29.75 (from an air cylinder)/USD 0.66 (from an air compressor) per m2, respectively. Corrosion ; Materials science ; Primer (cosmetics) ; Coating ; Atmospheric-pressure plasma ; Chromate conversion coating ; Adhesion ; Surface roughness ; Metallurgy ; Composite material ; Surface finish ; Plasma ; Chemistry Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; MXene and MAX Phase Materials
Authors: Jianqing Li | Zeyan Zhuang | Jingjing Guo | Xiaobin Dong | Junyi Gong | Ben Zhong Tang | Zujin Zhao
Source: Advanced Science (article, 2023-10-23)
Field: Materials Science — Materials Chemistry

Free Radical‐Mediated Photocyclization of Triphenylphosphindole Oxides for Photoactivated and Self‐Reported Lipid Peroxidation Photocyclization is demonstrated as a powerful tool for building complicated polycyclic molecules. And efficient photocyclization is competent as an artful strategy to develop photo-responsive smart materials. Herein, an efficient free radical-mediated photocyclization for triphenylphosphindole oxide (TPPIO) derivatives to generate tribenzophosphindole oxide (TBPIO) derivatives at ambient condition is reported. The reaction mechanism and substituent effect on photocyclization efficiency are thoroughly investigated. Additionally, photophysical and photochemical properties of TPPIO and TBPIO derivatives are measured for comparison and deeply deciphered by theoretical calculation. TPPIO derivatives own typical aggregation-induced emission feature but barely generate reactive oxygen species (ROS), while TBPIO derivatives experience aggregation-caused quenching but show efficient Type I ROS generation capacity. Further, in vitro experiments demonstrate that this photo-conversion can efficiently occur in situ in living cells to activate photodynamic therapy (PDT) effect to trigger lipid peroxidation with selective fluorescence "light up" in lipid droplet area under continuous irradiation. This work extends the optoelectronically and biologically interesting phosphindole oxide-containing π-conjugated systems through an efficient synthetic strategy, provides in-depth mechanistic descriptions in the aspects of reaction and property, and further presents their great potentials for photoactivated and self-reported PDT. Chemistry ; Lipid peroxidation ; Conjugated system ; Photochemistry ; Reactive oxygen species ; Quenching (fluorescence) ; Photodynamic therapy ; Fluorescence ; Substituent ; BODIPY ; Radical ; Molecule ; Combinatorial chemistry ; Antioxidant ; Organic chemistry ; Biochemistry Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Radical Photochemical Reactions
Authors: Oleksiy Myronyuk | Denys Baklan | Aleksej M. Rodin | Egidijus Vanagas | Yong Zuo
Source: Coatings (article, 2023-06-15)
Field: Materials Science — Surfaces, Coatings and Films

Owens–Wendt Characterization of Femtosecond-Laser-Textured Hydrophobic Aluminum Surfaces The eligibility of applying the Owens–Wendt approach to determining the free surface energy of liquid-repellent aluminum surfaces, with micro- and nanotextures formed by a femtosecond laser, was considered. This approach has been shown to be applicable using two essential parameters that can be derived from the graphs. The first is related to the fraction of the contact area between the liquid and the solid surface in the Cassie state. The second is related to the degree of intrinsic polarity of the surface material or the applied organic modifier. The presented interpretation was used to compare the liquid repellency of the obtained textures. A microtexture with a period of 60 μm and a groove width of 45 μm has been shown to be the most liquid repellent. Among the modifiers, 1H,1H,2H,2H-perfluoroctyltriethoxysilane was the most effective, and stearic acid was only slightly inferior, but promising in terms of cost and environmental friendliness. It was shown that spontaneous hydrophobization provided a contact angle with water up to 159°, but the stability of such textures was inferior to the considered modifiers. Femtosecond ; Contact angle ; Materials science ; Surface energy ; Texture (cosmology) ; Groove (engineering) ; Characterization (materials science) ; Laser ; Stearic acid ; Aluminium ; Composite material ; Analytical Chemistry (journal) ; Optics ; Nanotechnology ; Chemistry ; Chromatography ; Metallurgy Surface Modification and Superhydrophobicity ; Adhesion, Friction, and Surface Interactions ; Laser Material Processing Techniques
Authors: Anjusha Mathew | Frans Giskes | Alexandros Lekkas | Jean‐François Greisch | Gert B. Eijkel | Ian G. M. Anthony | Kyle L. Fort | Albert J. R. Heck | Dimitris Papanastasiou | Alexander Makarov | Shane R. Ellis | Ron M. A. Heeren
Source: Journal of the American Society for Mass Spectrometry (article, 2023-06-15)
Field: Chemistry — Spectroscopy

An Orbitrap/Time-of-Flight Mass Spectrometer for Photofragment Ion Imaging and High-Resolution Mass Analysis of Native Macromolecular Assemblies We discuss the design, development, and evaluation of an Orbitrap/time-of-flight (TOF) mass spectrometry (MS)-based instrument with integrated UV photodissociation (UVPD) and time/mass-to-charge ratio (<i>m</i>/<i>z</i>)-resolved imaging for the comprehensive study of the higher-order molecular structure of macromolecular assemblies (MMAs). A bespoke TOF analyzer has been coupled to the higher-energy collisional dissociation cell of an ultrahigh mass range hybrid quadrupole-Orbitrap MS. A 193 nm excimer laser was employed to photofragment MMA ions. A combination of microchannel plates (MCPs)-Timepix (TPX) quad and MCPs-phosphor screen-TPX3CAM assemblies have been used as axial and orthogonal imaging detectors, respectively. The instrument can operate in four different modes, where the UVPD-generated fragment ions from the native MMA ions can be measured with high-mass resolution or imaged in a mass-resolved manner to reveal the relative positions of the UVPD fragments postdissociation. This information is intended to be utilized for retrieving higher-order molecular structural details that include the conformation, subunit stoichiometry, and molecular interactions as well as to understand the dissociation dynamics of the MMAs in the gas phase. Orbitrap ; Chemistry ; Mass spectrometry ; Ion ; Dissociation (chemistry) ; Analytical Chemistry (journal) ; Photodissociation ; Time-of-flight mass spectrometry ; Hybrid mass spectrometer ; Fragmentation (computing) ; Tandem mass spectrometry ; Photochemistry ; Selected reaction monitoring ; Chromatography ; Ionization ; Physical chemistry Mass Spectrometry Techniques and Applications ; Ion-surface interactions and analysis ; Atomic and Molecular Physics
Authors: Lin Wang | Jingyang Wang | Bin Ouyang
Source: Advanced Energy Materials (article, 2023-10-27)
Field: Materials Science — Materials Chemistry

Computational Investigation of MAX as Intercalation Host for Rechargeable Aluminum‐Ion Battery Abstract Layered carbides and their analogs with MAX phase (general formula AM n+1 X n ) have emerged as promising candidates for energy storage and conversion applications. One frontier for energy storage is using MAX as an Al‐ion intercalation electrode. Given that many MAXs have Al as the A sites, the structure can potentially serve as a stable host for Al intercalation. Here in this work, 425 ternary MAX Al‐ion battery electrodes are computationally enumerated. Specifically, first principal phase diagram calculations are performed on the combinatorial space of 17 types of typical transition metals, five types of anions (C, N, B, Si, and P), three types of stoichiometries (n = 1, 2, and 3) and two types of layered stackings (α and β). Among all the ternary MAX materials, 44 candidates show reasonable synthetic accessibility, and six with extraordinary performance are predicted to be promising Al‐ion battery electrodes. With the phase stability, and electrochemical performance (average voltage, theoretical capacity, energy density, and Al diffusion barrier), the work provides a comprehensive computational assessment of the great opportunities behind MAX‐based Al‐ion batteries. Intercalation (chemistry) ; Materials science ; Battery (electricity) ; Ternary operation ; Electrode ; Ion ; Phase diagram ; Electrochemistry ; Work (physics) ; Density functional theory ; Phase (matter) ; Stoichiometry ; Nanotechnology ; Chemical physics ; Thermodynamics ; Inorganic chemistry ; Physical chemistry ; Computational chemistry ; Computer science ; Chemistry MXene and MAX Phase Materials ; Advancements in Battery Materials ; Semiconductor materials and devices
Authors: Luzia S. Germann | Elvio Carlino | A. Taurino | Oxana V. Magdysyuk | Dario Voinovich | Robert E. Dinnebier | Dejan-Krešimir Buč̌ar | Dritan Hasa
Source: Angewandte Chemie International Edition (article, 2023-01-09)
Field: Chemistry — Physical and Theoretical Chemistry

Modulating Thermal Properties of Polymers through Crystal Engineering Crystal engineering has exclusively focused on the development of advanced materials based on small organic molecules. We now demonstrate how the cocrystallization of a polymer yields a material with significantly enhanced thermal stability but equivalent mechanical flexibility. Isomorphous replacement of one of the cocrystal components enables the formation of solid solutions with melting points that can be readily fine-tuned over a usefully wide temperature range. The results of this study credibly extend the scope of crystal engineering and cocrystallization from small molecules to polymers. Crystal engineering ; Cocrystal ; Polymer ; Materials science ; Molecular engineering ; Thermal stability ; Molecule ; Flexibility (engineering) ; Crystal (programming language) ; Melting point ; Thermal ; Crystal structure ; Nanotechnology ; Chemistry ; Crystallography ; Organic chemistry ; Hydrogen bond ; Thermodynamics ; Composite material ; Computer science ; Physics Crystallography and molecular interactions ; Energetic Materials and Combustion ; Thermal and Kinetic Analysis
Authors: Muhammad Usman Akbar | Arslan Akbar | Umair Ali Khan Saddozai | Malik Ihsan Ullah Khan | Muhammad Zaheer | Muhammad Badar
Source: Materials Advances (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

A multivariate metal–organic framework based pH-responsive dual-drug delivery system for chemotherapy and chemodynamic therapy By combining two different ligands and metals, MOFs can be fine-tuned for effective encapsulation and delivery of two anticancer drugs. Drug delivery ; Multivariate statistics ; Dual (grammatical number) ; Chemotherapy ; Multivariate analysis ; Metal-organic framework ; Chemistry ; Medicine ; Computer science ; Internal medicine ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Chemical Synthesis and Characterization
Authors: Chi Zhang | Ali Shomali | Benoît Coasne | Dominique Derome | Jan Carmeliet
Source: ACS Nano (article, 2023-02-27)
Field: Chemistry — Spectroscopy

Sorption–Deformation–Percolation Model for Diffusion in Nanoporous Media Diffusion of molecules in porous media is a critical process that is fundamental to numerous chemical, physical, and biological applications. The prevailing theoretical frameworks are challenged when explaining the complex dynamics resulting from the highly tortuous host structure and strong guest-host interactions, especially when the pore size approximates the size of diffusing molecule. This study, using molecular dynamics, formulates a semiempirical model based on theoretical considerations and factorization that offer an alternative view of diffusion and its link with the structure and behavior (sorption and deformation) of material. By analyzing the intermittent dynamics of water, microscopic self-diffusion coefficients are predicted. The apparent tortuosity, defined as the ratio of the bulk to the confined self-diffusion coefficients, is found to depend quantitatively on a limited set of material parameters: heat of adsorption, elastic modulus, and percolation probability, all of which are experimentally accessible. The proposed sorption-deformation-percolation model provides guidance on the understanding and fine-tuning of diffusion. Percolation (cognitive psychology) ; Nanoporous ; Diffusion ; Porous medium ; Sorption ; Materials science ; Tortuosity ; Percolation theory ; Deformation (meteorology) ; Thermal diffusivity ; Chemical physics ; Fragility ; Percolation threshold ; Diffusion process ; Statistical physics ; Porosity ; Thermodynamics ; Nanotechnology ; Adsorption ; Physical chemistry ; Chemistry ; Physics ; Conductivity ; Composite material ; Computer science ; Electrical resistivity and conductivity Diffusion Coefficients in Liquids ; Mesoporous Materials and Catalysis ; Surfactants and Colloidal Systems
Authors: Khairi Rihab | Abdelkader Bougarech | Sami Zaidi | Ibrahim O. Althobaiti | Majdi Abid | Armando J. D. Silvestre | Andreia F. Sousa | Souhir Abid
Source: ACS Sustainable Chemistry & Engineering (article, 2023-07-06)
Field: Materials Science — Biomaterials

Biobased Semi-Crystalline Polyesteramides from 2,5-Furandicarboxylic Acid and 5,5′-Isopropylidene Bis(2-furfurylamine): Synthesis toward Crystallinity and Chemical Stability Polymers based on furans have received much attention in recent years due to their renewable origin and high-performance properties; nevertheless, the important class of polyesteramides still remains overlooked. Thus, here we introduced a new series of polyesteramides based on 2,5-furandicarboxylic acid (FDCA), 5,5′-isopropylidene bis(2-furfurylamine) (DAF), and 1,6-hexanediol (HD) (PEAFs), designed to be fully biobased, chemically stable under hydrolytic and/or oxidative conditions, and to simultaneously meet fine-tuned thermal and crystallinity properties. The ensuing PEAFs were readily synthesized through bulk polycondensation, reaching very promising green metric values in terms of atom economy (ca. 90%) and low process mass intensities (ca. 1.4). They showed to be semi-crystalline, displaying a glass transition and a melting temperature of up to 28 and 136 °C, respectively, thus opening new perspectives for the preparation of high-performance polymers suitable for high chemical stability demanding applications. Crystallinity ; Thermal stability ; Materials science ; Glass transition ; Chemical engineering ; Polymer ; Condensation polymer ; Organic chemistry ; Polymer chemistry ; Chemistry ; Composite material biodegradable polymer synthesis and properties ; Catalysis for Biomass Conversion ; Carbon dioxide utilization in catalysis