jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Katherine M. Marczenko | Samantha Jee | Saurabh S. Chitnis
Source: ChemRxiv (preprint, 2020-05-08)
Field: Chemistry — Organic Chemistry

Bi Is the New B: High Lewis acidity at a planar, trivalent, neutral, electropositive p-block element Geometric perturbation away from VSEPR-predicted structures can engender unusual frontier MO situations leading to high Lewis acidity. Recently we reported a T-shaped bismuth triamide, which exhibited planar Lewis acidity that was unprecedented for neutral Group 15 compounds. We now report a comprehensive computational assessment of the origins of planar Lewis acidity in such compounds. We subsequently use several metrics such as MO energies, the Global Electrophilicity Index, ligand coordination strengths, and Fluoride Ion Affinity to show that electronic variation can be combined with the unusual geometry at bismuth to achieve fine tuning of Lewis acid strength. Our calculations reveal for the first time a surprisingly high Lewis acidity – comparable to or exceeding that of polyfluorinated triarylboranes – as well as high rigidity at neutral planar bismuth triamides. These results foreshadow the potentially broad applications of a hitherto unexplored class of compounds – planar bismuthanes – in several contexts such as anion sensing, Lewis acid catalysis, weakly-coordinating anion chemistry and materials science that are currently dominated by Lewis acidic triarylboranes. &lt;br&gt; Lewis acids and bases ; Bismuth ; Chemistry ; Planar ; Fluoride ; Ion ; Electronegativity ; Electrophile ; Lewis acid catalysis ; Computational chemistry ; Inorganic chemistry ; Catalysis ; Organic chemistry ; Computer science Organoboron and organosilicon chemistry ; Inorganic Chemistry and Materials ; Synthesis and characterization of novel inorganic/organometallic compounds
Authors: Christian Henkel | Judith E. Wittmann | Johannes Träg | Johannes Will | Lisa M. S. Stiegler | Peter Strohriegl | Andreas Hirsch | Tobias Unruh | Dirk Zahn | Marcus Halik | Dirk M. Guldi
Source: Small (article, 2020-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nanoparticle Surfaces: Mixed Organic Ligand Shells: Controlling the Nanoparticle Surface Morphology toward Tuning the Optoelectronic Properties (Small 2/2020) The optical properties of perylene bisimide dyes (PBI) are strongly aggregation dependent. Thus, PBIs are perfect candidates for probing interdye interactions immobilized onto nanoparticle surfaces. The synergetic interplay of different spectroscopic techniques and molecular dynamics simulations gives insights into the aggregation in the form of H-aggregates. Overall, the conclusions presented in article number 1903729 by Marcus Halik, Dirk M. Guldi, and co-workers enable fine-tuning of the surface morphology of the attached dyes. Perylene ; Nanoparticle ; Morphology (biology) ; Materials science ; Nanotechnology ; Molecular dynamics ; Atomic force microscopy ; Aggregation-induced emission ; Surface (topology) ; Ligand (biochemistry) ; Chemical physics ; Chemical engineering ; Fluorescence ; Molecule ; Chemistry ; Computational chemistry ; Optics ; Organic chemistry ; Receptor Gold and Silver Nanoparticles Synthesis and Applications
Authors: Roberto Sánchez‐Naya | Vladimir Stepanenko | Karl Mandel | Florian Beuerle
Source: ChemRxiv (preprint, 2020-11-06)
Field: Materials Science — Materials Chemistry

Modulation of Crystallinity and Optical Properties in Composite Materials Combining Iron Oxide Nanoparticles and Dye-Containing Covalent Organic Frameworks Two series of organic-inorganic composite materials were synthesized through solvothermal imine condensation between diketopyrrolopyrrole dialdehyde &lt;b&gt;DPP-1&lt;/b&gt; and 5,10,15,20-tetrakis(4-aminophenyl)porphyrin (&lt;b&gt;TAPP&lt;/b&gt;) in the presence of varying amounts of either amino- or carboxylate-functionalized superparamagnetic iron oxide nanoparticles (&lt;b&gt;FeO&lt;/b&gt;). Whereas high &lt;b&gt;FeO&lt;/b&gt; loading induced cross-linking of the inorganic nanoparticles by amorphous imine polymers, lower &lt;b&gt;FeO&lt;/b&gt; content resulted in the formation of crystalline covalent organic framework (COF) domains. All hybrid materials were analyzed by magnetization measurements, powder X-ray diffraction, electron microscopy, IR and UV/Vis absorption spectroscopy. Crystallinity, chromophore stacking and visible absorption features are directly correlated to the mass fraction of the components, thus allowing for a fine-tuning of materials properties. Crystallinity ; Materials science ; Nanoparticle ; Amorphous solid ; Chemical engineering ; Imine ; Chromophore ; Covalent bond ; Stacking ; Polymer ; Superparamagnetism ; Hybrid material ; Porphyrin ; Iron oxide nanoparticles ; Polymer chemistry ; Photochemistry ; Organic chemistry ; Nanotechnology ; Chemistry ; Magnetization ; Composite material Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Porphyrin and Phthalocyanine Chemistry
Authors: Roberto Sánchez‐Naya | Vladimir Stepanenko | Karl Mandel | Florian Beuerle
Source: ChemRxiv (preprint, 2020-11-06)
Field: Materials Science — Materials Chemistry

Modulation of Crystallinity and Optical Properties in Composite Materials Combining Iron Oxide Nanoparticles and Dye-Containing Covalent Organic Frameworks Two series of organic-inorganic composite materials were synthesized through solvothermal imine condensation between diketopyrrolopyrrole dialdehyde &lt;b&gt;DPP-1&lt;/b&gt; and 5,10,15,20-tetrakis(4-aminophenyl)porphyrin (&lt;b&gt;TAPP&lt;/b&gt;) in the presence of varying amounts of either amino- or carboxylate-functionalized superparamagnetic iron oxide nanoparticles (&lt;b&gt;FeO&lt;/b&gt;). Whereas high &lt;b&gt;FeO&lt;/b&gt; loading induced cross-linking of the inorganic nanoparticles by amorphous imine polymers, lower &lt;b&gt;FeO&lt;/b&gt; content resulted in the formation of crystalline covalent organic framework (COF) domains. All hybrid materials were analyzed by magnetization measurements, powder X-ray diffraction, electron microscopy, IR and UV/Vis absorption spectroscopy. Crystallinity, chromophore stacking and visible absorption features are directly correlated to the mass fraction of the components, thus allowing for a fine-tuning of materials properties. Crystallinity ; Materials science ; Amorphous solid ; Covalent bond ; Nanoparticle ; Superparamagnetism ; Hybrid material ; Imine ; Chemical engineering ; Crystallography ; Nuclear chemistry ; Chemistry ; Magnetization ; Organic chemistry ; Nanotechnology ; Composite material Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Porphyrin and Phthalocyanine Chemistry
Authors: Ravi Shivaraman | Patrick S. Salter
Source:  (article, 2020-03-09)
Field: Materials Science — Materials Chemistry

Engineering laser induced periodic surface structures on single crystal diamond (Conference Presentation) Ultrashort pulses incident on diamond generates a modulating surface relief referred to as laser induced periodic surface structures. The present work demonstrates the ability to tune LIPSS geometry as well as its areal syntheses, through appropriate choice of fabrication parameters. Rigorous Coupled Wave Analysis of LIPSS derived 1D grating on single crystal diamond surface revealed an enhancement in optical transmission. Fine-tuning the process conditions to pattern such 1D gratings on diamond surface and demonstrating its efficacy opens a relatively cost-effective route to engineer highly transmissive optical elements from diamond. Diamond ; Materials science ; Grating ; Fabrication ; Laser ; Optics ; Surface (topology) ; Diamond turning ; Optoelectronics ; Composite material ; Physics ; Geometry Diamond and Carbon-based Materials Research ; Laser-induced spectroscopy and plasma ; Laser Material Processing Techniques
Authors: Julia Pignanelli
Source: Scholarship at UWindsor (University of Windsor) (article, 2020-01-01)
Field: Materials Science — Polymers and Plastics

Development of A Robust, Soft and Flexible Selfhealing Polymer Based on Dynamic Coordinate Metallig and Bonds Herein, an intrinsic autonomous self-healing polymer system has been developed and explored leading to new materials that are easily able to be fine-tuned both mechanically and chemically. Through an easy condensation reaction, the system explored incorporates dynamic and reversible bonds within polydimethylsiloxane monomer chains, namely dynamic imine and metal-coordinated bonds, to enable autonomous self-healing while also allowing for simple alteration of the system through manipulation of the metal salt used to coordinate the ligands of the monomer units. In addition to the autonomous self-healing of the system, controlled degradability at mild pH and ultra-high stretchability (up to 800% strain) are possible through alteration of the metal to ligand ratio and type of metal used in the coordination. Characterization of this dynamic system was performed through a variety of techniques such as tensile-pull strain testing, atomic force microscopy, UV-Vis spectroscopy, dynamic mechanical analysis, and shear rheology which showed that the highly dynamic imine bonds combined with the coordination with various transition metal salts allowed for the material to regenerate up to 88 % of its mechanical strength after physical damage while also being able to generate materials that ranged in their Young’s modulus from approximately 0.2 MPa to 10 MPa through simply altering the bonds formed through the metal ligand coordination interaction. Results suggest the mechanical properties of the system under investigation is directly related to its ability to regenerate upon damage. The new soft polymer has also been used as a dielectric layer in a capacitive based pressure sensor that is able to regenerate its mechanical and electrical properties upon damage, proving the possibility of our self-healing polymer for use in the next generation of self-healing electronics. Bond ; Computer science ; Business Polymer composites and self-healing ; Synthesis and properties of polymers
Authors: Arup Sarkar | Gopalan Rajaraman
Source: ChemRxiv (preprint, 2020-06-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Breaching the Axial Limits in Ln(III) Single-Ion Magnets Using External Electric Field Single-Molecule Magnets have potential applications in several nano-technology applications including in high-dense information storage devices and realization of this potential application lies in enhancing the barrier height for magnetization reversal (Ueff). Recent literature examples suggest that the maximum values that one can obtain using a ligand field are already accomplished. Here we have explored using a combination of DFT and ab initio CASSCF calculations, the way to enhance the barrier height using an oriented external electric field for top three Single-ion Magnets ([Dy(Py)5(OtBu)2]+ (1) and [Er{N(SiMe3)2}3Cl]- (2) and [Dy(CpMe3)Cl] (3)). For the first time our study reveals that, for apt molecules, if appropriate direction and value of electric fields are chosen, the barrier height could be enhanced twice that of the limit set by the ligand field. This novel non-chemical-fine tuning approach to modulate the magnetic anisotropy is expected to yield new generation SIMs. Magnet ; Electric field ; Realization (probability) ; Ab initio ; Anisotropy ; Magnetization ; Ion ; Magnetic anisotropy ; Field (mathematics) ; Yield (engineering) ; Magnetic field ; Chemistry ; Physics ; Condensed matter physics ; Materials science ; Nanotechnology ; Atomic physics ; Quantum mechanics ; Thermodynamics ; Mathematics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced Condensed Matter Physics
Authors: A. M. Rasulov | Nodirbek Ibroximov
Source: Scientific-technical journal (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

CLUSTERS DEPOSITION ON SURFACE AN ATOMIC SCALE STUDY BY COMPUTER SIMULATION METHOD The investigation is generalized to clusters with sizes up to 3000 atoms, covering this way the range of sizes experimentally available for low energy cluster beam deposition. The atomic scale modeling is carried on by both Molecular Dynamics and Metropolis Monte Carlo. This represents a huge series of simulations (175 cases) to which further calculations are added by spot when finer tuning of the parameters is necessary. Analyzing the results is a major task which is still in progress. This way, not only a realistic range of sizes is covered, but also the whole range of compositions and the temperature range relevant to the solid and the liquid states. Deposition (geology) ; Cluster (spacecraft) ; Monte Carlo method ; Range (aeronautics) ; Statistical physics ; Scale (ratio) ; Atomic units ; Molecular dynamics ; Series (stratigraphy) ; Computational physics ; Materials science ; Computer science ; Physics ; Chemistry ; Mathematics ; Computational chemistry ; Statistics Catalytic Processes in Materials Science ; Laser-induced spectroscopy and plasma ; Advanced Chemical Physics Studies
Authors: Matthew Balestriere | Paige D'Elia
Source: Digital Commons - Ursinus (Ursinus College) (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Progress in the Rational Design of Photo-induced Electron Transfer (PeT)-Based Fluorescent Probes Through Investigation of Nitrogen Heteroatom Fluorophores Fluorescent probes are used in chemical, biological, and environmental studies as a means of detecting the presence of a desired target molecule. These probes, when reacted with their target molecule, “turn on” and emit light when excited with energy. The emitted light can be detected and provides a positive indicator for the presence of the target. These fluorophores are extremely useful because they can be fine-tuned to be highly sensitive and selective toward their target. Additionally, these probes are more time and cost efficient than alternative molecular detection methods. However, there is a lack of understanding between how the change in the fluorescent probe’s structure, which is caused by the target analyte, affects its luminescent properties. A nitrogen-based heteroatom series on a coumarin scaffold fluorescent molecule will be synthesized in an attempt to link computational analyses of energy states to the fluorescent output of these probes. By synthesizing and measuring the fluorescent output of these probes, thereby generating a library of data, the hope is to be able to guide the scientific community with a rational approach to designing fluorescent probes of this nature in the future. Heteroatom ; Fluorescence ; Rational design ; Chemistry ; Photochemistry ; Electron transfer ; Nitrogen ; Photoinduced electron transfer ; Nanotechnology ; Materials science ; Organic chemistry ; Optics ; Physics Luminescence and Fluorescent Materials ; Analytical Chemistry and Sensors ; Photochemistry and Electron Transfer Studies
Authors: Mukta Sharma | R. S. Kaushal | D. Parashar
Source: International Journal of Indian Psychology (article, 2020-03-29)
Field: Chemistry — Physical and Theoretical Chemistry

Psychochemistry: the science of human interactions and relations We use a Vedic framework to understand the entire gamut of psycho-processes at the most fundamental level that take place not only in each of us but also among us with reference to human relations and interactions. For this purpose, we explore here a philosophical atom-like (called the ‘patomic’) model of human Beings. This model, inspired from the philosophy of Srimad- Bhagvad-Gita, has bearing on some undeniable essences of life (EOLs) that we all carry till our death. As a matter of fact, these EOLs actively participate not only in establishing relations but also in interactions with other Beings and with the Nature as a whole. The concept of dressing of EOLs with the consciousness of an individual further adds new dimensions to these studies, particularly in fine-tuning the analysis of these psycho-chemical reactions. Here, instead of exchange of charged ions (as in atomic chemistry) or of colored ions (as in color-quark-chemistry) the exchange of ‘tanmātrās’ is considered. Attempts are also made to analyze the interactions taking place between two-, or among three- or many-human-Being systems within this framework. To this effect analogies from the theories of physics and chemistry are frequently borrowed wherever considered appropriate. These studies are expected to help in an all-round development of the personality of a person on the one hand and of a family or a society on the other, since the latter basically are the collective versions of individuals. Several examples are cited and representative cases are analyzed. Epistemology ; Consciousness ; Chemistry ; Sociology ; Philosophy History and advancements in chemistry ; Molecular spectroscopy and chirality ; Quantum Mechanics and Applications
Authors: Julia V. Zaikina | Tori Cox | Volodymyr Gvozdetskyi
Source: Acta Crystallographica Section A Foundations and Advances (article, 2020-08-02)
Field: Chemistry — Inorganic Chemistry

Ternary alkali metal zinc antimonides and bismuthides: hydride synthesis and <i>in situ</i> X-ray diffraction study Materials discovery can be accelerated by the development of synthesis methods and in-situ characterization techniques allowing for the rapid "screening" of multicomponent systems. However, the sluggish kinetics of solidstate reactions entails the necessity of high temperatures and long annealing times, often leading to the stabilization of the thermodynamically stable products. Thus, new synthetic methods using unconventional reactive precursors must be developed to overcome limitations of traditional solid-state synthesis. Such methods will allow exploration of systems where starting materials have drastically different reactivity. We are interested in unconventional synthesis methods toward solid-state materials, using reactive, salt-like precursors. The chosen synthetic method utilizes alkali metal-hydride precursors and remedies the problem of insufficient mixing of the starting materials with ductile alkali metals, leading to faster kinetics and reduced annealing times. In addition, this route allows for targeted synthesis of specific compositions, and thus, fine tuning of physical properties. Such a synthetic approach could help bridge the gap between theoretical prediction and experimental synthesis of new materials, allowing for rapid exploration of potentially rich phase space in the ternary systems containing an alkali metal. Utilizing this synthesis method, new ternary alkali-metal zinc antimonides and bismuthides in the Na-Zn-Sb, Na-Zn-Bi, and K-Zn-Sb systems have been synthesized and characterized. These new compounds are hardly accessible via traditional solid-state route, because of the ductility and high reactivity of the alkali metal and side reactions resulting in inhomogeneous samples. The in-situ powder X-ray diffraction allowed to assess the thermal stability of the compounds and to further optimize synthesis of the phase pure samples. Additionally, in-situ powder X-ray diffraction helped to identify and subsequently synthesize high-temperature phases, which are hidden otherwise. Ternary operation ; Hydride ; Alkali metal ; Zinc ; Materials science ; In situ ; X-ray crystallography ; Diffraction ; Metal ; Inorganic chemistry ; Metallurgy ; Crystallography ; Chemistry ; Optics ; Organic chemistry ; Physics Inorganic Chemistry and Materials ; Intermetallics and Advanced Alloy Properties ; MXene and MAX Phase Materials
Authors: Jihua Chen
Source: ECS Meeting Abstracts (article, 2020-11-23)
Field: Materials Science — Polymers and Plastics

Improving Energy Storage and Ion Transport of Soft Nanostructured Complexes Using Regulated Crystallization Electron and Ion transport systems often rely on a balanced hierarchical boundary structure that spans from millimetre to nanometer scales. Systematically varied polymers and organic crystals are used to fine-tune the growth of soft nanostructured complexes. (1-2) The underlying intermolecular interactions between crystallization mediator and small molecule crystals can lead to thin films of largely enhanced performance for charge transport and energy storage purposes. In this work, controlled solution deposition was used to self-assemble a number of novel organic capacitors and solid electrolyte systems based on semicrystalline polymers, whose capacitance and ion conductivity are examined as a function of the resultant nanostructures and regulated crystallization conditions. Electrochemical impedance measurements, equivalent circuit modelling, as well as Vogel-Tamman-Fulcher relations are performed in light of microscopy studies including low-dose TEM to provide insights on capacitance enhancement and ion transport mechanism.(3) References: 1. J. Chen et al., Chem. Mater. 25 (21) 4378 2. S.Bi, J.Chen et al, J. Polym. Sci. B, 53 (20) 1450 3.This research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. (*** This manuscript has been authored in part by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).) Materials science ; Crystallization ; Crystallinity ; Electrolyte ; Nanotechnology ; Engineering physics ; Chemical engineering ; Chemistry ; Physics ; Composite material ; Physical chemistry ; Electrode ; Engineering Conducting polymers and applications ; Fuel Cells and Related Materials ; Advanced Memory and Neural Computing
Authors: Katherine M. Marczenko | Samantha Jee | Saurabh S. Chitnis
Source: ChemRxiv (preprint, 2020-05-08)
Field: Chemistry — Organic Chemistry

Bi Is the New B: High Lewis acidity at a planar, trivalent, neutral, electropositive p-block element Geometric perturbation away from VSEPR-predicted structures can engender unusual frontier MO situations leading to high Lewis acidity. Recently we reported a T-shaped bismuth triamide, which exhibited planar Lewis acidity that was unprecedented for neutral Group 15 compounds. We now report a comprehensive computational assessment of the origins of planar Lewis acidity in such compounds. We subsequently use several metrics such as MO energies, the Global Electrophilicity Index, ligand coordination strengths, and Fluoride Ion Affinity to show that electronic variation can be combined with the unusual geometry at bismuth to achieve fine tuning of Lewis acid strength. Our calculations reveal for the first time a surprisingly high Lewis acidity – comparable to or exceeding that of polyfluorinated triarylboranes – as well as high rigidity at neutral planar bismuth triamides. These results foreshadow the potentially broad applications of a hitherto unexplored class of compounds – planar bismuthanes – in several contexts such as anion sensing, Lewis acid catalysis, weakly-coordinating anion chemistry and materials science that are currently dominated by Lewis acidic triarylboranes. Lewis acids and bases ; Bismuth ; Chemistry ; Planar ; Ion ; Fluoride ; Electrophile ; Lewis acid catalysis ; Electronegativity ; Inorganic chemistry ; Computational chemistry ; Catalysis ; Organic chemistry ; Computer science Organoboron and organosilicon chemistry ; Inorganic Chemistry and Materials ; Synthesis and characterization of novel inorganic/organometallic compounds