jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qaisar Abbas | Hafsa Khurshid | Rahana Yoosuf | J. Lawrence | Bashar Issa | Mohammad Ali Abdelkareem | A.G. Olabi
Source: Research Square (preprint, 2023-06-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Engineering of Nickel, Cobalt Oxides and Nickel/Cobalt Binary Oxides by Electrodeposition and Application as Binder Free Electrodes in Supercapacitors Abstract Cobalt oxide, nickel oxide and cobalt/nickel binary oxides were synthesised by electrodeposition. To fine tune composition of CoNi alloys, growth parameters including voltage, electrolyte pH/concentration and deposition time were varied. These produced nanomaterials were used as binder free electrodes in supercapacitor cells and tested using three electrode setup in 2M KOH aqueous electrolyte. Cyclic voltammetry and galvanostatic charge/discharge were used at different scan rates (5-100mV/s) and current densities (1-10A/g) respectively to evaluate the capacitive performance. Electrochemical impedance spectroscopy was used to analyse the resistive behaviour of these electrodes in frequency range of 100kHz to 0.01Hz at applied voltage of 10mV. Binary oxide electrode displayed superior electrochemical performance with the specific capacitance of 176F/g at current density of 1A/g. This hybrid electrode also displayed capacity retention of over 83% after 5,000 charge/discharge cycles. Cell displayed low solution resistance of 0.35Ω along with high energy density of 29Wh/kg at power density of 733W/kg for CoNi composite. The proposed facile approach to synthesise binder free blended metal electrodes can result in enhanced redox activity of pseudocapacitive materials. Consequently, fine tuning of these materials by controlling the cobalt and nickel ratios can assist in broadening their applications in electrochemical energy storage in supercapacitors. Supercapacitor ; Materials science ; Nickel ; Cyclic voltammetry ; Cobalt ; Electrode ; Electrolyte ; Cobalt oxide ; Electrochemistry ; Dielectric spectroscopy ; Capacitance ; Chemical engineering ; Oxide ; Inorganic chemistry ; Metallurgy ; Chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced battery technologies research
Authors: Kaiyu Wang | Wei Yao | Xiaoyang Cai | Bruce C. Gibb
Source: Supramolecular chemistry (article, 2023-02-01)
Field: Chemistry — Organic Chemistry

Salt effects on the rates of a thiol cyclisation reaction within a yocto-litre inner-space The appreciation of the central role of Coulombic interactions in enzyme catalysis has led to the development of many ‘spin-off’ strategies for controlling chemical reactions. In particular, supramolecular chemistry has become increasingly proficient in using encapsulation/compartmentalisation to control both stoichiometric and catalytic reactions within the inner-spaces of hosts. This noted, there are still many open questions around the design of electrostatic potential fields within such hosts, and how exogenous factors can be used to fine-tune these properties. Here, we report on the cyclisation of 12-bromododecane-1-thiol 2 inside supramolecular capsule 12 to give thiacyclotridecane 3, and how the rate of this reaction changes as a function of exogenous salts. We find that this cyclisation is slowed in the presence of exogenous anions, with attenuation being highly dependent on both their nature and concentration. Thus, this work demonstrates how anions at the more-weakly solvated end of the Hofmeister series can associate with the outer walls of the capsule and so attenuate cyclisation. This suggests new ways in which reactions in inner-spaces can be indirectly modulated by exogeneous chemical entities. Chemistry ; Supramolecular chemistry ; Catalysis ; Stoichiometry ; Thiol ; Salt (chemistry) ; Hofmeister series ; Organic chemistry ; Molecule Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Molecular spectroscopy and chirality
Authors: Jonathan B. Lefton | Wenhao Liu | Claire McGuire | Bing Lv | Craig M. Brown | Ryan A. Klein | Tomče Runčevski
Source: Journal of Physics and Chemistry of Solids (article, 2023-07-24)
Field: Materials Science — Materials Chemistry

Synthesis, structure and canted antiferromagnetism of layered cobalt hydroxide sorbate Antiferromagnetism ; Magnetism ; Hydroxide ; Cobalt hydroxide ; Ferrimagnetism ; Neutron diffraction ; Materials science ; Crystallography ; Rietveld refinement ; Hydrothermal synthesis ; Transition metal ; Magnetic susceptibility ; Magnetization ; Brucite ; Hybrid material ; Chemistry ; Crystal structure ; Inorganic chemistry ; Hydrothermal circulation ; Chemical engineering ; Physical chemistry ; Nanotechnology ; Condensed matter physics ; Organic chemistry ; Catalysis Layered Double Hydroxides Synthesis and Applications ; Advanced Condensed Matter Physics ; Copper-based nanomaterials and applications
Authors: Minghuey Shieh | Yu‐Huei Li | Yun-Huai Chang | Kai-Siang Lu | Chien-Nan Lin | Biing-Ruey Ho
Source: Journal of Organometallic Chemistry (article, 2023-09-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Selective uptake and removal of aromatic and heterocyclic compounds by para-dicyanobenzene-linked, EFe3(CO)9-incorporated (E = Te, Se), semiconducting Cu chain polymers Chemistry ; Benzene ; Moiety ; Polymer ; Adsorption ; Alkyl ; Molecule ; Organic chemistry Organic and Molecular Conductors Research ; Magnetism in coordination complexes ; Ionic liquids properties and applications
Authors: Miguel Tinoco | José Miguel Lendínez | J.M. González-Calbet | Bianchi Méndez | P. Hidalgo | Julio Ramírez‐Castellanos
Source: Preprints.org (preprint, 2023-09-11)
Field: Materials Science — Materials Chemistry

Controllable Synthesis and Morphology-Dependent Light Emission Efficiency of Zn2GeO4 Nanophosphors Zn2GeO4 is considered a very promising alternative to current luminescent semiconductors. Previous results suggest that its emitted wavelength may depend on different variables, such as particle size and morphology, among others. In this work, we have prepared pure and highly homogeneous Zn2GeO4 nanorods under hydrothermal synthesis conditions with a willemite-like structure. Their luminescent properties have been explored and their band gap estimated, which are distinct to previously reported Zn2GeO4 bulk particles. Therefore, our results identify particle morphology as a crucial factor for maximizing and fine-tuning the luminesce of Zn2GeO4 nano-phosphors. Nanorod ; Phosphor ; Materials science ; Morphology (biology) ; Luminescence ; Hydrothermal circulation ; Particle (ecology) ; Homogeneous ; Band gap ; Particle size ; Semiconductor ; Chemical engineering ; Nanotechnology ; Optoelectronics ; Hydrothermal synthesis ; Work (physics) ; Physics ; Thermodynamics Luminescence Properties of Advanced Materials ; Advanced Photocatalysis Techniques ; Catalytic Processes in Materials Science
Authors: S. Shurooque Kanneth | Diana Mathew | Pattiyil Parameswaran | Anjali K. Sajeev | K. N. Narayanan Unni | Lakshmi Chakkumkumarath
Source: The Journal of Organic Chemistry (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

Substituent-Controlled Photophysical Responses in Dihydropyridine Derivatives and Their Application in the Detection of Volatile Organic Contaminants In the ever-expanding realm of organic fluorophores, structurally simple and synthetically straightforward molecules with unique photophysical properties have received special attention. Among these, 1,4-dihydropyridine (DHP) is an important scaffold that permits fine-tuning of their photophysical properties through substituents on the periphery. Herein, we describe a series of solid-emissive N-substituted 2,6-dimethyl-4-methylene-1,4-dihydropyridine derivatives appended with electron-withdrawing substituents (dicyanomethylene or 2-dicyanomethylene-3-cyano-2,5-dihydrofuran) at the C-4 position and alkyl or alkylaryl groups on the DHP nitrogen. Electronic and steric tuning exerted by these substituents resulted in interesting photophysical properties such as negative solvatochromism, solidstate, and aggregation-induced emission (AIE). Theoretical calculations were carried out to explain the solvatochromic properties. Insight into the AIE properties was obtained through variable-temperature nuclear magnetic resonance and viscosity- and temperature-dependent emission studies. The variations in molecular packing in the crystal lattice with changes in the N-substituents contributed to the tuning of solid state emission properties. Detection of aromatic volatile organic compounds (VOCs) was achieved using the aggregates of the DHP derivatives. Among the VOCs, p-xylene elicited a significant enhancement in emission, allowing its detection at submicromolar levels. Solvatochromism ; Steric effects ; Chemistry ; Substituent ; Alkyl ; Photochemistry ; Molecule ; Methylene ; Electronic effect ; Polar effect ; Organic chemistry Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Porphyrin and Phthalocyanine Chemistry
Authors: Riinu Härmas | Rasmus Palm | Miriam Koppel | Laura Kalder | Margarita Russina | Heisi Kurig | Eneli Härk | Jaan Aruväli | Indrek Tallo | Jan Peter Embs | Enn Lust
Source: EPJ Web of Conferences (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

The ortho-para transition, confinement and self-diffusion of H<sub>2</sub> in three distinct carbide-derived carbons by quasi- and inelastic neutron scattering Microporous carbon materials are promising for hydrogen storage due to their structural variety, high specific surface area, large pore volume and relatively low cost. Carbide-derived carbons are highly valued as model materials because their porous structure is fine-tuned through the choice of the precursor carbide and the synthesis route. This study investigates H 2 adsorption in three carbide derived carbons with well-defined pores and pore size distributions with quasi- and inelastic neutron scattering methods. Concerning previous studies, a wider neutron energy transfer window is investigated, and a detailed quantitative evaluation of the graphitic structure is presented. The graphitic structure of the carbon is shown to influence the speed of the ortho-to-para transition of H 2 . Namely, the ortho-para transition was the slowest in carbon derived from TiC, which also had the smallest average stacking size of graphene layers. The possibility to inhibit the ortho-para transition in cryo-adsorption devices is sought after to mitigate the evaporation of H 2 during storage. In addition, the self-diffusion of H 2 in different timescales is detected in carbon derived from Mo 2 C, demonstrating the usefulness of obtaining data in a wide energy window. Materials science ; Microporous material ; Neutron scattering ; Inelastic neutron scattering ; Carbon fibers ; Hydrogen storage ; Carbide ; Diffusion ; Graphene ; Chemical physics ; Scattering ; Neutron ; Chemical engineering ; Nanotechnology ; Thermodynamics ; Chemistry ; Composite material ; Physics ; Nuclear physics ; Composite number ; Optics Hydrogen Storage and Materials ; Quantum, superfluid, helium dynamics ; Advanced NMR Techniques and Applications
Authors: Danfeng Ye | Zhongyu Li | Xiaoyan Xu | Man Zhang | Mouwei Liu | Qi Zou | Liangliang Zhu
Source: Dyes and Pigments (article, 2023-06-10)
Field: Chemistry — Spectroscopy

Ortho-pyridinyl anilines: A class of fluorescent chemoprobes for quantitatively visualizing proton donating ability Fluorescence ; Hydrogen bond ; Proton ; Intermolecular force ; Chemistry ; Proton NMR ; Molecule ; Combinatorial chemistry ; Computational chemistry ; Photochemistry ; Organic chemistry Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Photoreceptor and optogenetics research
Authors: Amrutha Kizhuvedath | Jose John Mallikasseri | Jomon Mathew
Source: Structural Chemistry (article, 2023-04-27)
Field: Chemistry — Inorganic Chemistry

Electronic effects of substituents on the reactivity of silenes: a computational analysis Isomerization ; Reactivity (psychology) ; Diradical ; Chemistry ; Silylene ; Substituent ; Photochemistry ; Silene ; Computational chemistry ; Adduct ; Medicinal chemistry ; Organic chemistry ; Physics ; Catalysis ; Silicon Synthesis and characterization of novel inorganic/organometallic compounds ; Organoboron and organosilicon chemistry ; Synthesis and Properties of Aromatic Compounds
Authors: Sehrish Sarfaraz | Ahmed Lakhani | Riaz Hussain | Khurshid Ayub
Source: Journal of Computational Biophysics and Chemistry (article, 2023-07-28)
Field: Materials Science — Polymers and Plastics

Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight Nanographene provides a wide range of possibilities in graphene engineering for future applications due to the higher degrees of configurational freedom with the electronic parameters that may also be continuous or discrete, depending on the intended application. Therefore, the optical and electronic properties of nanographene are of substantial technological interest. Moreover, doping of graphene with heteroatoms (B, P, N, and S, etc.) alters their chemical and electronic characteristics which are suitable for the economical construction of optoelectronic devices. Herein, geometric, electronic, and optical properties of nanographene are evaluated as a function of the nature and position of dopant. Three different nanographene including coronene, hexabenzocoronene (HBC), and dodecabenzocoronene (DBC) are considered for doping (N and B as dopants) in this study with the key focus on DBC-doped systems. For any dopant number, all possible dopant sites are studied except edge position in order to avoid the edge effect. Frontier molecular orbital (FMO) analysis is performed to evaluate the perturbations in electronic characteristics of doped nanographene. A decrease in energy gap is seen for all doped systems. Natural bond orbital (NBO) analysis indicates that doping of boron (B) and nitrogen (N) results in variation in distribution of charges over the nanographene surfaces. The density of states (DOS) analysis reveals that Fermi level ([Formula: see text] is shifted for all B- and N-doped systems. The UV-visible (UV-Vis) absorption spectra are computed to evaluate the changes in the intensity and maximum adsorption wavelength ([Formula: see text] in all doped DBC. Various chemical reactivity descriptors are also evaluated which reveal the degree of stability and chemical reactivity of doped systems. The results indicate that multiple B and N atoms doping offers a new possibility for fine-tuning of electronic and optical properties of nanographene at atomic level, thus providing guidance in development of future advanced optoelectronic devices. Dopant ; Materials science ; Heteroatom ; Doping ; Graphene ; Band gap ; Chemical physics ; Fermi level ; Electronic structure ; Density functional theory ; Nanotechnology ; Computational chemistry ; Optoelectronics ; Chemistry ; Organic chemistry ; Physics ; Ring (chemistry) Conducting polymers and applications ; Molecular Junctions and Nanostructures ; Graphene research and applications
Authors: Fajar Inggit Pambudi | Muhammad Najib
Source: Theoretical Chemistry Accounts (article, 2023-08-15)
Field: Chemistry — Inorganic Chemistry

Structure and electronic properties of Aun cluster (n = 2,4,6,8,10,12,14) in zirconium-based metal–organic framework (MOF-801): density functional theory studies Density functional theory ; Cluster (spacecraft) ; Zirconium ; Intermolecular force ; Chemical physics ; Octahedron ; Metal-organic framework ; Chemistry ; Band gap ; Electronic structure ; Crystallography ; Adsorption ; Materials science ; Computational chemistry ; Nanotechnology ; Crystal structure ; Physical chemistry ; Molecule ; Inorganic chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Nanocluster Synthesis and Applications ; Machine Learning in Materials Science
Authors: Tanu Sharma | Abinash Swain | Gopalan Rajaraman
Source: ChemRxiv (preprint, 2023-10-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Pushing Boundaries in Single Molecule Magnets: An Ab Initio Perspective on Harnessing Unusual Oxidation States for Unprecedented Lanthanide SMM Performance The recent breakthrough of attaining blocking temperature near liquid N2 temperature rekindled the interest in lanthanide-based Single Molecule Magnets towards end-user applications. Within this realm, several challenges are present, with a key objective being the further enhancement of the blocking temperature. As the current set of molecules based on Dy(III) has already reached their maximum potential barrier height for magnetization reversal (Ueff), chemical insights-based developments are hampered. In this connection, using DFT and ab initio CASSCF methods, we have explored the possibility of obtaining lanthanide SMMs in unusual oxidation states such as +4 and +5. We are encouraged by the fact that several such complexes are already reported, with some of them found to exhibit performant SMM characteristics. We begin with various small models of [LnO2], [LnO2]−, and [LnO2]+ (Ln varying from Ce to Lu) systems to correlate the nature of the lanthanides to the SMM characteristics. We have also extended our study to include five complexes reported earlier possessing +4 and +5 oxidation states to offer clues to improve the SMM characteristics. Our calculations reveal several advantages in fine-tuning the oxidation state in lanthanide SMMs, and this includes (i) the lanthanide-ligand covalency found to increase as high as 45% compared to the LnIII counterpart (ii) yield barrier height for magnetization reversal as high as 8500 cm-1, an unprecedented tuning up to three times larger compared to the best-in-class LnIII counterpart (iii) among various ways to stabilise such high-oxidation state including encapsulation yield several targets with HoO2@SWCNT(4,4) predicted to yield an impressive energy barrier of ~5400 cm−1 (iv) the stronger lanthanide-ligand bonds also found to help in tuning the spin-phonon relaxation as stronger bonds found to offset the vibrations that cause the relaxation, potentially yield larger blocking temperatures - offering a never-before-seen strategy to new class lanthanide SMMs. Lanthanide ; Ab initio ; Ab initio quantum chemistry methods ; Oxidation state ; Molecule ; Materials science ; Crystallography ; Magnetization ; Chemistry ; Chemical physics ; Metal ; Physics ; Ion ; Magnetic field ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Magnetic and transport properties of perovskites and related materials
Authors: Gustavo P. Carmo | J. Mesquita‐Guimarães | Joana Baltazar | Susana M. Olhero | P. Vale Antunes | P.M.C. Torres | Sónia Gouveia | João Dias-de-Oliveira | J. Pinho-da-Cruz
Source: Ceramics International (article, 2023-05-11)
Field: Materials Science — Ceramics and Composites

Multiscale modelling of the thermoelastic properties of alumina-zirconia ceramics for 3D printing Additive manufacturing appears to facilitate the accurate manufacturing of alumina-zirconia technical ceramics. Nevertheless, the fine tuning of the manufacturing of these components by 3D printing requires an analysis of the parameters that influence their final thermoelastic properties. In this context, this work presents the application of (finite element-based) numerical procedures that aim at the prediction of the effective thermoelastic properties of 3D-printed alumina-zirconia ceramics. The numerical modelling considers three different scales: micro-, meso- and macroscale. The microscale corresponds to the microstructural level of, sintered at 1500 °C, slip-casted samples with different compositions of alumina-zirconia. On the other hand, the macroscale corresponds to the macrostructural level of porous lattice of 3D-printed ceramics, being defined at the mesoscale level by a periodic unit cell. Thus, an initial microstructural analysis (at microscale level) provides the influence of the alumina/zirconia ratio on the (macroscopically homogeneous and isotropic) material thermoelastic properties, which together with the definition of the geometry of a periodic unit cell (at mesoscale level), provides, by a second analysis (at both the meso- and macroscale levels), the coupled influence of material and geometry of the macrostructural lattice on the structural (macroscopically heterogeneous and anisotropic) thermoelastic properties. Moreover, experimental thermoelastic properties of the sintered slip-casted specimens were obtained for several alumina/zirconia ratios and analysed together with microstructure patterns. Prediction of the microstructural effective thermoelastic properties was also made using micromechanics and composite theory (analytical) models. All the numerical, experimental and analytical results for the microstructural level are presented and compared. Numerical results for the meso- and macrostructural levels are also presented. Thermoelastic damping ; Materials science ; Microscale chemistry ; Cubic zirconia ; Ceramic ; Composite material ; Micromechanics ; Microstructure ; Isotropy ; Slip (aerodynamics) ; Material properties ; Porosity ; Composite number ; Thermal ; Thermodynamics Advanced ceramic materials synthesis ; Injection Molding Process and Properties ; Composite Material Mechanics
Authors: Xueli Liu | Rui Gao | Zhen Liu | Jialin Ming | Yi Qiu | Jie Su | Liangbing Gan
Source: Chinese Journal of Chemistry (article, 2023-01-17)
Field: Chemistry — Organic Chemistry

Synthesis of <scp>Open‐Cage</scp> Fullerene Derivatives Containing Multiple Hydroxyl and Amino Groups on the Rim of the Orifice<sup>†</sup> Comprehensive Summary Most of the known open‐cage fullerene derivatives contain carbonyl and other relatively inert groups on the rim of the orifice. It is difficult to rationally design further reactions and attach other functional groups on to these open‐cage derivatives. In the present work, two molecules of difunctional 1,4‐benzenediamine have been incorporated into the rim of an open‐cage C 60 derivative through one amino group leaving the other amino group free for further functionalization. The difunctional 4‐aminophenol reacted analogously to form an open‐cage derivative with a free OH group each on the two phenyl rings. The amino and hydroxyl groups on the phenyl ring above the rim of the orifice showed similar reactivity as aniline and phenol. One of the carbonyl groups on the rim of the orifice could be selectively reduced by NaBH 4 and P(OEt) 3 . The reduction reactions were reversible and the reduced products could be readily converted back to the carbonyl precursor. Thus, this redox process acts as a tool to fine tune the size of the orifice for host‐guest studies. Chemistry ; Aniline ; Cage ; Fullerene ; Reactivity (psychology) ; Derivative (finance) ; Medicinal chemistry ; Ring (chemistry) ; Stereochemistry ; Organic chemistry Fullerene Chemistry and Applications ; Carbon Nanotubes in Composites ; Synthesis and Properties of Aromatic Compounds