jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wei Zhang | Michael J. Bojdys | Nicola Pinna
Source: ChemRxiv (preprint, 2022-08-24)
Field: Chemistry — Inorganic Chemistry

A universal synthesis protocol for tuneable metal-organic framework nanohybrid Metal-organic frameworks (MOFs) with encapsulated functional nanoparticles (NPs) enjoy a vastly expanded application potential in catalysis, filtration, and sensing. In general, diffusion-controlled infiltration and metal ion-based strategies that force heterogeneous nucleation have yielded piecemeal, partial successes in overcoming the lattice mismatch between the MOF-shells and NP-cores. To this date, however, no universally applicable synthesis for MOF-nanohybrids emerged that covers the full diversity of all possible core-shell combinations. Here, we show a versatile, general synthesis protocol using a representative set of seven MOF-shells (ZIF-zni, ZIF-8, ZIF-67, FJU-30, MIL-88(Fe), HKUST-1, and MOF-74(Co)) and six NP-cores (Ag, Au, NaYF4, β-FeOOH, Fe2O3 and Ni3[Fe(CN)6]2) that are fine-tuned to incorporate from single to hundreds of cores in mono-, bi-, tri- and quaternary composites. Our key strategy is to regulate the rate of diffusion of alkaline vapours that deprotonate the organic building blocks and trigger the controlled MOF-growth and encapsulation of NP-cores. This strategy is expected to pave the way for the exploration of sophisticated MOF-nanohybrids that draws from the full range of hitherto known MOF-architectures and core-compositions. Metal-organic framework ; Nucleation ; Nanotechnology ; Materials science ; Nanoparticle ; Chemical engineering ; Catalysis ; Chemistry ; Adsorption ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Advanced Nanomaterials in Catalysis
Authors: Renas Wali Mustafa
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Ceramics and Composites

Mixed Alkali Effect as a Tunable Way of Controlling the Electrical and Optical Properties of Manganese-Phosphate Semiconducting Glasses Manganese ; Alkali metal ; Phosphate ; Materials science ; Inorganic chemistry ; Chemistry ; Metallurgy ; Organic chemistry Glass properties and applications ; Magneto-Optical Properties and Applications ; Transition Metal Oxide Nanomaterials
Authors: Miroslav Hennel | Ladislav Galdun | R. Varga
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Analysis of Magnetocaloric Effect in Ni2fega-Based Glass-Coated Microwires Magnetic refrigeration ; Materials science ; Composite material ; Nanotechnology ; Physics Magnetic and transport properties of perovskites and related materials ; Shape Memory Alloy Transformations ; Solidification and crystal growth phenomena
Authors: K. V. Shilna | El Jamal | Ganesh K. Prasanth
Source: Materials Today Communications (article, 2022-10-21)
Field: Materials Science — Materials Chemistry

Signal profile of synthesized nano CuAlO2 on human skin epidermoid carcinoma epithelial cells Materials science ; Nanoparticle ; Nanocrystalline material ; Keratinocyte ; Annealing (glass) ; Nanotechnology ; Fourier transform infrared spectroscopy ; Cell culture ; Biophysics ; Chemical engineering ; Composite material ; Biology Nanoparticles: synthesis and applications ; Copper-based nanomaterials and applications ; Advanced Nanomaterials in Catalysis
Authors: Irina Werner | Jan Griebel | Albert Masip‐Sánchez | Xavier López | Karol Załęski | Piotr Kozłowski | Axel Kahnt | M. Börner | Ziyan Warneke | Jonas Warneke | Kirill Yu. Monakhov
Source: ChemRxiv (preprint, 2022-09-21)
Field: Materials Science — Materials Chemistry

Molecular Nanocomposites with Lanthanide- and Counter-Cation-Mediated Interfacial Electron Transfer between Phthalocyanine and Polyoxovanadate A series of {V12}-nuclearity polyoxovanadate cages covalently functionalised with one or sandwiched by two phthalocyaninato (Pc) lanthanide (Ln) moieties via V-O-Ln bonds were prepared and fully characterised for paramagnetic Ln = Sm III -Er III and diamagnetic Ln = Lu III , including Y III . The LnPc-functionalised {V12O32} cages with fully-oxidised vanadium centres in the ground state were isolated as (nBu4N)3[HV12O32Cl(LnPc)] and (nBu4N)2[HV12O32Cl(LnPc)2] compounds. As corroborated by a combined experimental (EPR, DC and AC SQUID, laser photolysis transient absorption spectroscopy, electrochemistry) and computational methods (DFT, MD, model Hamiltonian approach), the compounds feature intra-and intermolecular electron transfer that is responsible for a partial reduction at V(3d) centres from V V to V IV in the solid state and at high sample concentrations. The effects are generally Ln-dependent and are clearly demonstrated for the (nBu4N)3[HV12O32Cl(LnPc)] representative with Ln= Lu III or Dy III . Intramolecular charge transfer takes place for Ln = Lu III and occurs from a Pc ligand via the Ln centre to the {V12O32} core of the same molecule, whereas for Ln= Dy III only intermolecular charge transfer is allowed, which is realised from Pc in one molecule to {V12O32} core of another molecule usually via the nBu4N + counter-cation. For all Ln but Dy III two of these phenomena may be present in different proportions. Besides, it is demonstrated that (nBu4N)3[HV12O32Cl(DyPc)] is a field induced single molecule magnet with a maximal relaxation time of order 10 -3 s. The obtained results open up the way to further exploration and fine-tuning of these three-modular molecular nanocomposites regarding tailoring and control of their Ln-dependent charge-separated states (induced by intramolecular transfer) and relaxation dynamics as well as of electron hopping between molecules. This should enable to realise ultra-sensitive polyoxometalate powered quasi-superconductors, sensors and data storage/processing materials for quantum technologies. Lanthanide ; Intramolecular force ; Chemistry ; Intermolecular force ; Molecule ; Crystallography ; Electron paramagnetic resonance ; Phthalocyanine ; Electron transfer ; Covalent bond ; Ion ; Physical chemistry ; Stereochemistry ; Nuclear magnetic resonance Polyoxometalates: Synthesis and Applications ; Porphyrin and Phthalocyanine Chemistry ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Lei Wang | Huan Peng | Shunli Shi | Shengchen Li | Shunmin Ding | Dan Zhao | Shuhua Wang | Chao Chen
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Microwave Non-Thermal Fusion of Mofs Derived Cu-O-Ce Interface for Boosting Co Preferential Oxidation Boosting (machine learning) ; Fusion ; Materials science ; Microwave ; Thermal ; Chemical engineering ; Computer science ; Artificial intelligence ; Thermodynamics ; Physics ; Engineering ; Telecommunications Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Catalytic Cross-Coupling Reactions
Authors: Eric C. Mohan | Adewole O. Atoyebi | Christian Brückner
Source: Journal of Porphyrins and Phthalocyanines (article, 2022-02-04)
Field: Materials Science — Materials Chemistry

Studies on the mechanochemically induced chromene-annulation of <i>meso</i>-tetrakis(pentafluorophenyl)-2,3-dihydroxychlorin: Non-innocence of the grinding aids The modification of chlorins to fine-tune their optical properties is important for their application in medical and technical fields. The solution phase, base-induced formation of a chromene-annulated chlorin from the corresponding meso-tetrakis(pentafluorophenyl)-2,3-dihydroxychlorin by intramolecular S[Formula: see text]Ar displacement of an [Formula: see text]-F atom of a meso-aryl group by an adjacent hydroxy group is well-known. Organic transformations performed by grinding the dry reagents together promise to be a much greener and possibly simpler method compared to traditional solution-based reactions. However, the use of such mechanochemical approaches to accomplish porphyrinoid chromophore modifications are virtually unexplored. We report here the translation of the solution-based base-induced formation of a chromene-annulated chlorin to a solid state mechanochemical reaction in a planetary powder mill. The factors determining the success (and failure) of the reaction are delineated. While this report shows that porphyrinoid framework modifications can principally be induced mechanochemically, the mechanochemical reaction is not (yet) competitive with the solution state reaction. The outcome of the reaction is very sensitive to the particular milling conditions, specifically-and importantly as it is unexpected – the grinding aids used. What we previously believed to be inert or merely basic aids affected a significant degradation of the chlorins under the milling conditions, a finding that might generally limit mechanochemical approaches in porphyrinoid chemistry, or at least require careful adjustments. Chemistry ; Grinding ; Mechanochemistry ; Intramolecular force ; Chromophore ; Annulation ; Aryl ; Photochemistry ; Reagent ; Organic chemistry ; Materials science ; Catalysis Porphyrin and Phthalocyanine Chemistry ; Photodynamic Therapy Research Studies ; Porphyrin Metabolism and Disorders
Authors: Miroslav Hennel | Ladislav Galdun | R. Varga
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Analysis of Magnetocaloric Effect in Ni2fega-Based Glass-Coated Microwires Magnetic refrigeration ; Materials science ; Condensed matter physics ; Engineering physics ; Nanotechnology ; Physics ; Magnetization ; Quantum mechanics ; Magnetic field Magnetic and transport properties of perovskites and related materials ; Shape Memory Alloy Transformations ; Solidification and crystal growth phenomena
Authors: Gregorio Dal Sasso | M.C. Dalconi | G. Ferrari | J.S. Pedersen | S. Tamburini | F. Bertolotti | A. Guagliardi | M. Bruno | L. Valentini | G. Artioli
Source: Acta Crystallographica Section A Foundations and Advances (article, 2022-08-23)
Field: Materials Science — Materials Chemistry

Structure and morphology of C-S-H-based hardening accelerator nanoparticles by X-ray total scattering techniques Calcium silicate hydrate (C-S-H) is the main binding phase in Portland cement.The addition of C-S-H nanoparticles as nucleation seeds has successfully been used to accelerate the hydration process and the precipitation of binding phases either in conventional Portland cement or in alternative binders.Indeed, the modulation of the hydration kinetics during the early-stage dissolution-precipitation reactions, by acting on the nucleation and growth of binding phases, improves the early strength development.The fine-tuning of concrete properties in terms of compressive strength and durability by designed structural modifications can be achieved through the detailed description of the reaction products at the atomic scale.The nano-sized, chemically complex and structurally disordered nature of these phases hamper their thorough structural characterization.To this aim, we implement a novel multi-scale approach by combining forefront small-angle Xray scattering (SAXS) and synchrotron wide-angle X-ray total scattering (WAXTS) analyses for the characterization of Cudoped C-S-H nanoparticles dispersed in a colloidal suspension, used as hardening accelerator.SAXS and WAXTS data were analysed under a unified modelling approach by developing suitable atomistic models for C-S-H nanoparticles to be used to simulate the experimental X-ray scattering pattern through the Debye scattering equation [1].The optimization of atomistic models against the experimental pattern, together with complementary information on the structural local order from 29 Si solid-state nuclear magnetic resonance and X-ray absorption spectroscopy, provided a comprehensive description of the structure, size and morphology of C-S-H nanoparticles from the atomic to the nanometre scale.C-S-H nanoparticles were modelled as an assembly of layers composed of 7-fold coordinated Ca atoms and decorated by silicate dimers and chains.The structural layers are a few tens of nanometres in length and width, with a crystal structure resembling that of a defective tobermorite, but lacking any ordering between stacking layers [2]. X-ray ; Materials science ; Scattering ; Small-angle X-ray scattering ; Morphology (biology) ; Nanoparticle ; Hardening (computing) ; Crystallography ; Optics ; Chemistry ; Physics ; Nanotechnology ; Geology Diamond and Carbon-based Materials Research ; Polymer Nanocomposite Synthesis and Irradiation ; Boron and Carbon Nanomaterials Research
Authors: Achilleas Savva | Janire Sáez | Chiara Barberio | Zixuan Lu | Chrysanthi‐Maria Moysidou | Konstantinos Kallitsis | Aimee Withers | Charalampos Pitsalidis | Róisı́n M. Owens
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-03-30)
Field: Materials Science — Polymers and Plastics

3D Organic Bioelectronics for Monitoring <i>In Vitro</i> Stem Cell Cultures Abstract Three-dimensional in vitro stem cell models has enabled a fundamental understanding of cues that direct stem cell fate and be used to develop novel stem cell treatments. While sophisticated 3D tissues can be generated, technology that can accurately monitor these complex models in a high-throughput and non-invasive manner is not well adapted. Here we show the development of 3D bioelectronic devices based on the electroactive polymer poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) - PEDOT:PSS and their use for non-invasive, electrical monitoring of stem cell growth. We show that the electrical, mechanical and wetting properties as well as the pore size/architecture of 3D PEDOT:PSS scaffolds can be fine-tuned simply by changing the processing crosslinker additive. We present a comprehensive characterization of both 2D PEDOT:PSS thin films of controlled thicknesses, and 3D porous PEDOT:PSS structures made by the freeze-drying technique. By slicing the bulky scaffolds we show that homogeneous, porous 250 um thick PEDOT:PSS slices are produced, generating biocompatible 3D constructs able to support stem cell cultures. These multifunctional membranes are attached on Indium-Tin oxide substrates (ITO) with the help of an adhesion layer that is used to minimize the interface charge resistance. The optimum electrical contact result in 3D devices with a characteristic and reproducible, frequency dependent impedance response. This response changes drastically when human adipose derived stem cells grow within the porous PEDOT:PSS network as revealed by fluorescence microscopy. The increase of these stem cell population within the PEDOT:PSS porous network impedes the charge flow at the interface between PEDOT:PSS and ITO, enabling the interface resistance to be extracted by equivalent circuit modelling, used here as a figure of merit to monitor the proliferation of stem cells. The strategy of controlling important properties of 3D PEDOT:PSS structures simply by altering processing parameters can be applied for development of a number of stem cell in vitro models. We believe the results presented here will advance 3D bioelectronic technology for both fundamental understanding of in vitro stem cell cultures as well as the development of personalized therapies. PEDOT:PSS ; Bioelectronics ; Materials science ; Stem cell ; Nanotechnology ; Indium tin oxide ; Conductive polymer ; Polymer ; Thin film ; Layer (electronics) ; Composite material ; Biosensor ; Cell biology Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Neuroscience and Neural Engineering
Authors: Erika Michela Dematteis | Jussara Barale | Giovanni Capurso | Stefano Deledda | Magnus H. Sørby | Fermín Cuevas | M. Latroche | Marcello Baricco
Source: arXiv (Cornell University) (preprint, 2022-08-24)
Field: Materials Science — Materials Chemistry

In-situ neutron diffraction during reversible deuterium loading in Ti-rich and Mn-substituted Ti(Fe,Mn)0.90 alloys Hydrogen is an efficient energy carrier that can be produced from renewable sources, enabling the transition towards CO2-free energy. Hydrogen can be stored for a long period in the solid-state, with suitable alloys. Ti-rich TiFe0.90 compound exhibits a mild activation process for the first hydrogenation, and Ti(Fe,Mn)0.90 substituted alloys can lead to the fine tuning of equilibrium pressure as a function of the final application. In this study, the crystal structure of TiFe(0.90-x)Mnx alloys (x = 0, 0.05 and 0.10) and their deuterides has been determined by in-situ neutron diffraction, while recording Pressure-Composition Isotherms at room temperature. The investigation aims at analysing the influence of Mn for Fe substitution in Ti-rich Ti(Fe,Mn)0.90 alloys on structural properties during reversible deuterium loading, which is still unsolved and seldom explored. After activation, samples have been transferred into custom-made stainless-steel and aluminium alloy cells used for in-situ neutron diffraction experiments during deuterium loading at ILL and ISIS neutron facilities, respectively. The study enables remarkable understanding on hydrogen storage, basic structural knowledge, and support to the industrial application of TiFe-type alloys for integrated hydrogen tank in energy storage systems by determining the volume expansion during deuteration. Furthermore, the study demonstrates that different contents of Mn do not significantly change the volumetric expansion during phase transitions, affecting only the deuterium content for the γ phase and the cell evolution for the \b{eta} phase. The study confirms that the deuterated structures of the γ phase upon absorption, \b{eta} and α phase upon desorption, correspond to S.G. Cmmm, P2221 and Pm-3m, respectively. Neutron diffraction ; Deuterium ; Hydrogen storage ; Materials science ; Hydrogen ; Alloy ; Phase (matter) ; Crystal structure ; Metallurgy ; Crystallography ; Chemistry ; Atomic physics ; Organic chemistry Hydrogen Storage and Materials ; Nuclear Materials and Properties ; Fusion materials and technologies
Authors: Sen Li | Fengrong Weng | Peng Yang | Xiaolong Li | Xuerui Cheng | Lamei Zhang | Haiyan Wang | Wenyan Zhang | Zhifeng Zhang | Kun Yang
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Anti-Solvent Polarity Engineering for Structure, Morphology and Composition Control of Cesium Copper (I) Halide with Efficient, Stable and Adjustable Photoluminescence Photoluminescence ; Halide ; Caesium ; Copper ; Solvent polarity ; Polarity (international relations) ; Solvent ; Materials science ; Chemistry ; Chemical engineering ; Inorganic chemistry ; Optoelectronics ; Organic chemistry ; Engineering Crystal Structures and Properties ; Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications
Authors: Jinyu Zhao | Guangming Guo | Danbo Wang | Hui Liu | Zhenxiu Zhang | Lishui Sun | Naixiu Ding | Zhibo Li | Yingjie Zhao
Source: ChemRxiv (preprint, 2022-09-04)
Field: Materials Science — Biomaterials

Confinement effect catalysis with covalent organic frameworks for highly efficient synthesis of lactide The efficient synthesis of lactide with high purity is the key to poly-lactic acid (PLA) production. Here, we demonstrated a 2D COFs-based catalyst, which could convert L-lactic acid into L-lactide directly in an excellent yield (80%) under mild conditions. Similar to enzymatic catalysis in which the product selectivity is controlled by the enzyme pocket, the precision confinement effect of the highly ordered channels and adjustable structures with functional moieties of the COFs play key roles in converting the monomer to the cyclic dimer directly and avoiding oligomerization. This strategy is sharply different from the current two-stage process for synthesizing lactide and renders COFs materials as an ideal heterogeneous catalyst with confinement effect. Lactide ; Monomer ; Catalysis ; Lactic acid ; Dimer ; Yield (engineering) ; Selectivity ; Covalent bond ; Chemistry ; Combinatorial chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Polymer ; Bacteria ; Polymerization biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Gerard P. McGlacken | David J. Jones | Justin D. Holmes | Gillian Collins | Éadaoin Casey | Roberta A. Kehoe | Andreas Larsson | Mikael Råsander | Scott A. May | Alison N. Campbell | H.A. Moynihan
Source: ChemRxiv (preprint, 2022-09-14)
Field: Chemistry — Inorganic Chemistry

A unified approach to the synthesis of amines through a highly selective and broadly applicable imine reduction using modified Pd-nanoparticles A remarkably broad range of substrates is facilitated in a highly selective imine reduction using PVP stabilised Pd nanoparticles, molecular hydrogen at 1 atm, at just above RT in aqueous ethanol. Very good yields are achieved across previously-problematic substrate classes, and the protocol circumvents issues associated with more popular synthetic approaches. The utility of this system was further demonstrated in the context of late-stage functionalisation of APIs, deuterium incorporation and one-pot multi-step reaction sequences. Through a combination of synthetic mechanistic studies, surface analysis and computational approximations, insights into the features governing the selectivity of this system, and the key binding interactions between the PVP and Pd surface have been gleaned. Imine ; Combinatorial chemistry ; Context (archaeology) ; Selectivity ; Chemistry ; Nanoparticle ; Aqueous solution ; Substrate (aquarium) ; Surface modification ; Nanotechnology ; Materials science ; Catalysis ; Organic chemistry ; Physical chemistry Asymmetric Hydrogenation and Catalysis ; Nanomaterials for catalytic reactions ; Chemical Reactions and Isotopes
Authors: Gavin Hum | Si Jia Isabel Phang | How Chee Ong | Shina Quek | Félix León | Yi Xin Joycelyn Khoo | Chenfei Li | Jack K. Clegg | Jesús Dı́az | Mihaiela C. Stuparu | Felipe Garcı́a
Source: ChemRxiv (preprint, 2022-06-28)
Field: Chemistry — Inorganic Chemistry

NH-bridged Dimeric Phosphazanes: Inorganic Molecular Switches based on Anion Responsive Bifurcated to Trifurcated Hydrogen Bond Transitions Molecular machines and switches, supramolecular chemistry, and crystal engineering are vibrant areas of research. Organic chemists have devoted considerable efforts to develop a wide range of complex functional building blocks with enhanced properties and chemically responsive properties to advance these fields. However, the rational design of topologically versatile and chemically responsive building blocks in the main group arena is largely unexplored. Within this context, we have rationally designed a series of NH-bridged acyclic dimeric cyclodiphosphazanes species, [(μ-NH){PE(μ-NtBu)2PE(NHtBu)}2] (E= O and S), displaying bimodal bifurcated R21(8) and trifurcated R31(8,8) hydrogen bonding motifs. The reported species reversibly switch their topological arrangement in the presence of anions. Our results underscore these species as versatile building blocks for molecular machines and switches, as well as supramolecular chemistry and crystal engineering based on cyclophosphazane frameworks. Supramolecular chemistry ; Hydrogen bond ; Crystal engineering ; Context (archaeology) ; Molecular machine ; Chemistry ; Molecular engineering ; Ion ; Rational design ; Nanotechnology ; Crystal structure ; Crystallography ; Molecule ; Materials science ; Organic chemistry ; Biology Metal-Organic Frameworks: Synthesis and Applications ; Synthesis and characterization of novel inorganic/organometallic compounds ; Supramolecular Chemistry and Complexes