jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Austine Ofondu Chinomso Iroegbu | Suprakas Sinha Ray
Source: Macromolecular Materials and Engineering (article, 2023-06-04)
Field: Materials Science — Biomaterials

Chitin Nanomaterials as Multifunctional Systems in Advanced Applications – Progress and Challenges toward Sustainability Abstract There is an emerging agreement that “de‐fossilization” and not “decarbonization” is the way to mitigate global warming, achieving sustainable manufacturing and a viable bioeconomy. The finite supply, nonrenewability, and associated environmental and economic challenges of conventional materials derived from fossil hydrocarbons are causative in pursuing sustainable, renewable, ecological, efficient, and practical alternatives. Chitin is a biobased hydrocarbon that ranks among the most abundant and renewable polysaccharidal materials on Earth and is momentous in the pursuit of sustainability and a circular bioeconomy. It possesses tunable surface properties with unique multidimensional physiognomy for various adaptations while exhibiting characteristic nanoscale self‐ordered assemblages and chiral nematic phases at different dimensional ranges. This review reports the fundamental and functional properties of nanoscale chitin as a multifunctional material for advanced applications. A concise overview sets the background with a brief description of various chitin nanomaterials. Significant advancements in green(er) and sustainable technologies in material usage while elucidating essential research gaps and current challenges are also underscored. Finally, an outlook is provided toward consolidating the role of chitin as a primal but crucial material that offers significant developmental opportunity in the pursuit of sustainability with considerable gains toward mitigating the overbearing negative impact of the fossil economy. Sustainability ; Chitin ; Nanotechnology ; Nanocellulose ; Sustainable development ; Circular economy ; Materials science ; Business ; Ecology ; Engineering ; Chitosan ; Biology ; Chemical engineering Nanocomposite Films for Food Packaging ; Pickering emulsions and particle stabilization
Authors: Shyamapada Nandi | Asma Mansouri | Iurii Dovgaliuk | Philippe Boullay | G. Patriarche | Ieuan Cornu | Pierre Florian | Georges Mouchaham | Christian Serre
Source: Communications Chemistry (article, 2023-07-06)
Field: Chemistry — Inorganic Chemistry

A robust ultra-microporous cationic aluminum-based metal-organic framework with a flexible tetra-carboxylate linker Al-based cationic metal-organic frameworks (MOFs) are uncommon. Here, we report a cationic Al-MOF, MIP-213(Al) ([Al<sub>18</sub>(μ<sub>2</sub>-OH)<sub>24</sub>(OH<sub>2</sub>)<sub>12</sub>(mdip)<sub>6</sub>]6Cl·6H<sub>2</sub>O) constructed from flexible tetra-carboxylate ligand (5,5'-Methylenediisophthalic acid; H<sub>4</sub>mdip). Its crystal structure was determined by the combination of three-dimensional electron diffraction (3DED) and high-resolution powder X-ray diffraction. The structure is built from infinite corner-sharing chains of AlO<sub>4</sub>(OH)<sub>2</sub> and AlO<sub>2</sub>(OH)<sub>3</sub>(H<sub>2</sub>O) octahedra forming an 18-membered rings honeycomb lattice, similar to that of MIL-96(Al), a scarce Al-polycarboxylate defective MOF. Despite sharing these structural similarities, MIP-213(Al), unlike MIL-96(Al), lacks the isolated μ<sub>3</sub>-oxo-bridged Al-clusters. This leads to an ordered defective cationic framework whose charge is balanced by Cl<sup>-</sup> sandwiched between two Al-trimers at the corner of the honeycomb, showing strong interaction with terminal H<sub>2</sub>O coordinated to the Al-trimers. The overall structure is endowed by a narrow quasi-1D channel of dimension ~4.7 Å. The Cl<sup>-</sup> in the framework restrains the accessibility of the channels, while the MOF selectively adsorbs CO<sub>2</sub> over N<sub>2</sub> and possesses high hydrolytic stability. Cationic polymerization ; Metal-organic framework ; Crystallography ; Carboxylate ; Microporous material ; Tetra ; Octahedron ; Materials science ; Crystal structure ; Linker ; Ligand (biochemistry) ; Chemistry ; Stereochemistry ; Polymer chemistry ; Adsorption ; Organic chemistry ; Composite material ; Medicinal chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon dioxide utilization in catalysis
Authors: Eli Gerber | Steven B. Torrisi | Sara Shabani | Eric Seewald | Jordan Pack | Jennifer E. Hoffman | Cory R. Dean | Abhay N. Pasupathy | Eun-Ah Kim
Source: Nature Communications (article, 2023-12-01)
Field: Materials Science — Materials Chemistry

High-throughput ab initio design of atomic interfaces using InterMatch Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for an optimal interface design. Here we introduce a high-throughput computational framework, InterMatch, for efficiently predicting charge transfer, strain, and superlattice structure of an interface by leveraging the databases of individual bulk materials. Specifically, the algorithm reads in the lattice vectors, density of states, and the stiffness tensors for each material in their isolated form from the Materials Project. From these bulk properties, InterMatch estimates the interfacial properties. We benchmark InterMatch predictions for the charge transfer against experimental measurements and supercell density-functional theory calculations. We then use InterMatch to predict promising interface candidates for doping transition metal dichalcogenide MoSe<sub>2</sub>. Finally, we explain experimental observation of factor of 10 variation in the supercell periodicity within a few microns in graphene/α-RuCl<sub>3</sub> by exploring low energy superlattice structures as a function of twist angle using InterMatch. We anticipate our open-source InterMatch algorithm accelerating and guiding ever-growing interfacial design efforts. Moreover, the interface database resulting from the InterMatch searches presented in this paper can be readily accessed online. Supercell ; Ab initio ; Superlattice ; Density functional theory ; Interface (matter) ; Benchmark (surveying) ; Computer science ; Materials science ; Lattice (music) ; Throughput ; Computational science ; Chemical physics ; Physics ; Computational chemistry ; Chemistry ; Parallel computing ; Optoelectronics ; Quantum mechanics Machine Learning in Materials Science ; 2D Materials and Applications ; Quantum Dots Synthesis And Properties
Authors: Jiaxiang Zhang | Mao‐Yin Ran | Xin‐Tao Wu | Hua Lin | Qi‐Long Zhu
Source: Inorganic Chemistry Frontiers (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

An overview of Mg-based IR nonlinear optical materials This review article provides an overview of Mg-based IR nonlinear optical materials including synthetic methods, structural chemistry, structure–activity relationships, current problems and future development. Nonlinear optical ; Nanotechnology ; Nonlinear system ; Materials science ; Biochemical engineering ; Chemistry ; Computer science ; Engineering physics ; Engineering ; Physics Crystal Structures and Properties ; Nonlinear Optical Materials Research ; Solid State Laser Technologies
Authors: Peng Gao | Liu Quan-xiao | Jiao Wu | Jun Jing | Wenguan Zhang | Junying Zhang | Tao Jiang | Jigang Wang | Yuansheng Qi | Zhenjun Li
Source: Nanomaterials (article, 2023-07-09)
Field: Materials Science — Materials Chemistry

Enhanced Fluorescence Characteristics of SrAl2O4: Eu2+, Dy3+ Phosphor by Co-Doping Gd3+ and Anti-Counterfeiting Application A series of long-afterglow luminescent materials (SrAl<sub>2</sub>O<sub>4</sub>: Eu<sup>2+</sup> (SAOE), SrAl<sub>2</sub>O<sub>4</sub>: Eu<sup>2+</sup>, Dy<sup>3+</sup> (SAOED) and SrAl<sub>2</sub>O<sub>4</sub>: Eu<sup>2+</sup>, Dy<sup>3+</sup>, Gd<sup>3+</sup> (SAOEDG)) was synthesized via the combustion method. Temperature and concentration control experiments were conducted on these materials to determine the optimal reaction temperature and ion doping concentration for each sample. The crystal structure and luminescent properties were analyzed via X-ray diffraction (XRD), photoluminescence (PL), and afterglow attenuation curves. The outcomes demonstrate that the kind of crystal structure and the location of the emission peak were unaffected by the addition of ions. The addition of Eu<sup>2+</sup> to the matrix's lattice caused a broad green emission with a central wavelength of 508 nm, which was attributed to the characteristic 4f<sup>6</sup>5d<sup>1</sup> to 4f<sup>7</sup> electronic dipole, which allowed the transition of Eu<sup>2+</sup> ions. While acting as sensitizers, Dy<sup>3+</sup> and Gd<sup>3+</sup> could produce holes to create a trap energy level, which served as an electron trap center to catch some of the electrons produced by the excitation of Eu<sup>2+</sup> but did not itself emit light. After excitation ceased, this allowed them to gently transition to the ground state to produce long-afterglow luminescence. It was observed that with the addition of sensitizer ions, the luminous intensity of the sample increased, and the afterglow duration lengthened. The elemental structure and valence states of the doped ions were determined with an X-ray photoelectron spectrometer (XPS). Scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDX) were used to characterize the samples. The results show that the sample was synthesized successfully, and the type and content of ions in the fluorescent powder could be determined. The fluorescence lifetime, quantum yield, bandgap value, afterglow decay time, and coordinate position in the coherent infrared energy (CIE) diagram of the three best sample groups were then analyzed and compared. Combining the prepared phosphor with ink provides a new idea and method for the field of anti-counterfeiting through screen printing. Phosphor ; Doping ; Fluorescence ; Materials science ; Persistent luminescence ; Luminescence ; Europium ; Nanotechnology ; Chemical engineering ; Optoelectronics ; Analytical Chemistry (journal) ; Chemistry ; Environmental chemistry ; Optics ; Physics Luminescence Properties of Advanced Materials ; Gas Sensing Nanomaterials and Sensors ; Advanced Photocatalysis Techniques
Authors: Erik Ekström | Simon Hurand | Arnaud le Febvrier | Anna Elsukova | Per O. Å. Persson | Biplab Paul | Fredrik Eriksson | Geetu Sharma | Oleksandr Voznyy | Davide G. Sangiovanni | Ganpati Ramanath | Per Eklund
Source: Materials & Design (article, 2023-03-26)
Field: Materials Science — Polymers and Plastics

Microstructure control and property switching in stress-free van der Waals epitaxial VO2 films on mica Realizing stress-free inorganic epitaxial films on weakly bonding substrates is of importance for applications that require film transfer onto surfaces that do not seed epitaxy. Film-substrate bonding is usually weakened by harnessing natural van der Waals layers (e.g., graphene) on substrate surfaces, but this is difficult to achieve in non-layered materials. Here, we demonstrate van der Waals epitaxy of stress-free films of a non-layered material VO2 on mica. The films exhibit out-of-plane 010 texture with three in-plane orientations inherited from the crystallographic domains of the substrate. The lattice parameters are invariant with film thickness, indicating weak film-substrate bonding and complete interfacial stress relaxation. The out-of-plane domain size scales monotonically with film thickness, but the in-plane domain size exhibits a minimum, indicating that the nucleation of large in-plane domains supports subsequent island growth. Complementary ab initio investigations suggest that VO2 nucleation and van der Waals epitaxy involves subtle polarization effects around, and the active participation of, surface potassium atoms on the mica surface. The VO2 films show a narrow domain-size-sensitive electrical-conductivity-temperature hysteresis. These results offer promise for tuning the properties of stress-free van der Waals epitaxial films of non-layered materials such as VO2 through microstructure control. Materials science ; van der Waals force ; Epitaxy ; Nucleation ; Mica ; Microstructure ; Substrate (aquarium) ; Condensed matter physics ; Thin film ; Chemical physics ; Crystallography ; Nanotechnology ; Composite material ; Layer (electronics) ; Thermodynamics ; Chemistry Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; Ga2O3 and related materials
Authors: Tareq Abu‐Izneid | Abdur Rauf | Zubair Ahmad | Syed Abdul Wadood | Khurshid Ayub | Naveed Muhammad | Yahya S. Al‐Awthan | Maria Maqbool | Omar Bahattab | Hassan A. Hemeg | Saima Naz | Dorota Formanowicz
Source: Saudi Pharmaceutical Journal (article, 2023-12-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Density functional theory (DFT), molecular docking, and xanthine oxidase inhibitory studies of dinaphthodiospyrol S from Diospyros kaki L In this work, we investigated Diospyros kaki extract and an isolated compound for their potential as xanthine oxidase (XO) inhibitors, a target enzyme involved in inflammatory disorders. The prepared extract was subjected to column chromatography, and dinaphthodiospyrol S was isolated. Then XO inhibitory properties were assessed using a spectrophotometry microplate reader. DMSO was taken as a negative control, and allopurinol was used as a standard drug. The molecular docking study of the isolated compound to the XO active site was performed, followed by visualization and protein-ligand interaction. The defatted chloroform extract showed the highest inhibitory effect, followed by the chloroform extract and the isolated compound. The isolated compound exhibited significant inhibitory activity against XO with an IC50 value of 1.09 µM. Molecular docking studies showed that the compound strongly interacts with XO, forming hydrogen bond interactions with Arg149 and Cys113 and H-pi interactions with Cys116 and Leu147. The binding score of -7.678 kcal/mol further supported the potential of the isolated compound as an XO inhibitor. The quantum chemical procedures were used to study the electronic behavior of dinaphthodiospyrol S isolated from D. kaki. Frontier molecular orbital (FMO) analysis was performed to understand the distribution of electronic density, highest occupied molecular orbital HOMO, lowest unoccupied molecular orbital LUMO, and energy gaps. The values of HOMO, LUMO, and energy gap were found to be -6.39, -3.51 and 2.88 eV respectively. The FMO results indicated the intramolecular charge transfer. Moreover, reactivity descriptors were also determined to confirm the stability of the compound. The molecular electrostatic potential (MEP) investigation was done to analyze the electrophilic and nucleophilic sites within a molecule. The oxygen atoms in the compound exhibited negative potential, indicating that they are favorable sites for electrophilic attacks. The results indicate its potential as a therapeutic agent for related disorders. Further studies are needed to investigate this compound's in vivo efficacy and safety as a potential drug candidate. Density functional theory ; Diospyros kaki ; Chemistry ; Xanthine oxidase ; Docking (animal) ; Stereochemistry ; Inhibitory postsynaptic potential ; Biochemistry ; Computational chemistry ; Enzyme ; Biology ; Botany ; Medicine Nonlinear Optical Materials Research ; Free Radicals and Antioxidants ; Synthesis and biological activity
Authors: Ravindra B. Malabadi | Kiran P. Kolkar | Raju K. Chalannavar | Reshanth Vassanthini | Bhagyavana S. Mudigoudra
Source: World Journal of Advanced Research and Reviews (article, 2023-10-22)
Field: Materials Science — Polymers and Plastics

Industrial Cannabis sativa: Hemp Plastic-Updates This review paper updates the benefits of using hemp fibre for the production hemp plastic. Traditional fossil-fuel based plastic production emits massive levels of greenhouse gasses, and the material can take hundreds of years to break down. Traditionally, plastics are made from petroleum-based compounds, which release toxic gases into the atmosphere. Petroleum-based plastics and its by-product have a devastating effect on the land, water, and wildlife. Biodegradable plastics are produced using petro-chemicals just like conventional plastics except some additives are included in their manufacturing which helps them in there fast degradation. Hemp plastic is a type of biodegradable plastic made from hemp fibres, which has a sufficiently high cellulose concentration in manufacturing polymers. The resulting material is fully biodegradable and recyclable. It can then be processed into various products, including packaging, consumer goods, automotive parts, and more conventional plastics. Hemp plastic which is 100% biodegradable, can be a better alternative to synthetic plastic. Hemp plastic is also lightweight, with an impressively high density to weight ratio. This makes hemp plastic a potentially good material for making lightweight components in the car and aerospace industry. Conversely, hemp plastic helps to minimize the greenhouse effect. Hemp plastic offers great thermal, UV, and dimensional stability. Some types of hemp plastic are also resistant to flame. Hemp plastic is solely produced using the cellulose extracted from hemp plant and therefore, causes no toxicity during its production. Biodegradable plastic ; Plastic bag ; Plastic waste ; Materials science ; Bioplastic ; Environmental science ; Cellulose ; Waste management ; Solid wood ; Pulp and paper industry ; Composite material ; Engineering Natural Fiber Reinforced Composites
Authors: William J. Howitz | Taylor Frey | Shannon J. Saluga | Melanie M. Nguyen | Kameryn Denaro | Kimberly D. Edwards
Source: Journal of Chemical Education (article, 2023-01-31)
Field: Chemistry — Physical and Theoretical Chemistry

A Specifications-Graded, Sports Drink-Themed General Chemistry Laboratory Course Using an Argument-Driven Inquiry Approach This paper describes the creation of a theme-based first quarter, of a two quarter sequence, general chemistry laboratory course following an argument driven inquiry format and employing specifications grading. The course contains four, two-week projects investigating the chemistry of a popular sports drink. The sugar content, dye concentration, buffering capacity, and the kinetics of dye decomposition are investigated for various flavors of Gatorade. Specifications grading is used to foster teamwork and to provide an opportunity for revision and resubmission of student work. A modified LCAS survey measured student perception of course content. Grading (engineering) ; Teamwork ; Mathematics education ; Argument (complex analysis) ; Course (navigation) ; Chemistry ; General chemistry ; Computer science ; Engineering ; Psychology ; Organic chemistry ; Biochemistry Various Chemistry Research Topics ; Innovative Teaching Methods ; Science Education and Pedagogy
Authors: Deepak Kumar | Amrendra Kumar | Vinay Kumar | Arjesh Raj | Raja Ram Mohan | Vishal Baliyan | Nitish Kumar
Source: Journal for Research in Applied Sciences and Biotechnology (review, 2023-04-11)
Field: Chemistry — Spectroscopy

A Comprehensive Review on Analytical Method Development using RP-HPLC and Recent Advances in Pharmaceutical Applications The analytical technique of choice for separating, identifying, and quantifying complex mixtures is high-performance liquid chromatography (HPLC). Reverse-phase liquid chromatography (RP-HPLC) is the preferred separation mode for high-performance liquid chromatography (HPLC) due to its adaptability and higher selectivity for hydrophobic compounds. This review article discusses the fundamentals of reversed-phase high-performance liquid chromatography (RP-HPLC). This covers the separation principle, various stationary and mobile phase types, and separation-affecting variables. This article highlights the need of developing and testing such methods in addition to outlining the advantages of using RP-HPLC in industries like pharmaceutical, food, and environmental analysis. As examples of more recent advancements in RP-HPLC, new stationary and mobile phases, RP-HPLC downsizing, and hyphenated methods are also discussed. This review article provides a comprehensive tool for designing, refining, and validating RP-HPLC processes. High-performance liquid chromatography ; Chromatography ; Chemistry ; Reversed-phase chromatography Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Chromatography in Natural Products
Authors: Jan Očenášek | J. Minář | Jorge Alcalá
Source: npj Computational Materials (article, 2023-07-03)
Field: Materials Science — Materials Chemistry

Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures Abstract The nexus between classic ferroelectricity and the structure of perovskite materials hinges on the concept of lattice disorder. Although the ordered perovskites display short-range displacements of the central cations around their equilibrium points, the lattice disorder dynamically unfolds to generate a myriad of distorted rhombohedral lattices characterized by the hopping of the central cations across &lt;111&gt; directions. It is discovered that the lattice disorder correlates with the emergence of minimum configuration energy &lt;100&gt; pathways for the central cations, resulting in spatially modulated ultrafast polarization nanocluster arrangements that are stabilized by the electric charge defects in the material. Through high-resolution phonon dispersion analyses encompassing molecular dynamics (MD) and density functional theory (DFT) simulations, we provide unequivocal evidence linking the hopping of central cations to the development of diffuse soft phonon modes observed throughout the phase transitions of the perovskite. Through massive MD simulations, we unveil the impact of lattice disorder on the structures of domain walls at finite-temperature vis-à-vis collective activation and deactivation of &lt;100&gt; pathways. Furthermore, our simulations demonstrate the development of hierarchical morphotropic phase boundary (MPB) nanostructures under the combined influence of externally applied pressure and stress relaxation, characterized by sudden emergence of zig-zagged monoclinic arrangements that involve dual &lt;111&gt; shifts of the central cations. These findings have implications for tailoring MPBs in thin-film structures and for the light-induced mobilization of DWs. Avenues are finally uncovered to the exploration of lattice disorder through gradual shear strain application. Condensed matter physics ; Ferroelectricity ; Materials science ; Phonon ; Lattice (music) ; Chemical physics ; Perovskite (structure) ; Chemistry ; Crystallography ; Physics ; Dielectric Ferroelectric and Piezoelectric Materials ; Perovskite Materials and Applications ; Multiferroics and related materials