jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Petru Apostol | Sai Manoj Gali | Alice Su | Da Tie | Yan Zhang | Shubhadeep Pal | Xiaodong Lin | Vasudeva Rao Bakuru | Darsi Rambabu | David Beljonne | Mircea Dincă | Alexandru Vlad
Source: Journal of the American Chemical Society (article, 2023-11-03)
Field: Chemistry — Inorganic Chemistry

Controlling Charge Transport in 2D Conductive MOFs─The Role of Nitrogen-Rich Ligands and Chemical Functionality Two-dimensional electrically conducting metal-organic frameworks (2D-e-MOFs) have emerged as a class of highly promising functional materials for a wide range of applications. However, despite the significant recent advances in 2D-e-MOFs, developing systems that can be postsynthetically chemically functionalized, while also allowing fine-tuning of the transport properties, remains challenging. Herein, we report two isostructural 2D-e-MOFs: Ni<sub>3</sub>(HITAT)<sub>2</sub> and Ni<sub>3</sub>(HITBim)<sub>2</sub> based on two new 3-fold symmetric ligands: 2,3,7,8,12,13-hexaaminotriazatruxene (HATAT) and 2,3,8,9,14,15-hexaaminotribenzimidazole (HATBim), respectively, with reactive sites for postfunctionalization. Ni<sub>3</sub>(HITAT)<sub>2</sub> and Ni<sub>3</sub>(HITBim)<sub>2</sub> exhibit temperature-activated charge transport, with bulk conductivity values of 44 and 0.5 mS cm<sup>-1</sup>, respectively. Density functional theory analysis attributes the difference to disparities in the electron density distribution within the parent ligands: nitrogen-rich HATBim exhibits localized electron density and a notably lower lowest unoccupied molecular orbital (LUMO) energy relative to HATAT. Precise amounts of methanesulfonyl groups are covalently bonded to the N-H indole moiety within the Ni<sub>3</sub>(HITAT)<sub>2</sub> framework, modulating the electrical conductivity by a factor of ∼20. These results provide a blueprint for the design of porous functional materials with tunable chemical functionality and electrical response. Chemistry ; Isostructural ; HOMO/LUMO ; Density functional theory ; Moiety ; Metal-organic framework ; Electron transport chain ; Covalent bond ; Electrical conductor ; Conductivity ; Nanotechnology ; Electrical resistivity and conductivity ; Chemical physics ; Molecule ; Computational chemistry ; Crystallography ; Stereochemistry ; Physical chemistry ; Adsorption ; Organic chemistry ; Crystal structure ; Materials science Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Graphene research and applications
Authors: Courage Sedem Dzah | Aaron Dzigbor
Source: Journal of Food Process Engineering (article, 2023-04-10)
Field: Materials Science — Materials Chemistry

Ultrasound assisted extraction: A relook at solvent to material ratio, its effects on process efficiency and how it can be exploited for different uses Abstract Ultrasound assisted extraction (UAE) is one of the preferred green extraction techniques widely used for the extraction of bioactive compounds from plant materials. It has attracted much attention and many studies have been done to understand its mechanism, effects and efficiency. However, no study has discovered and given enough attention to the superior role solvent‐to‐material ratio (SMR) plays in moderating UAE efficiency. This study therefore emphasizes the importance of SMR as the main determinant of UAE efficiency and further proves its mechanistic effects with ultrasound physics. It discusses SMR effects on extraction medium density, acoustic energy transfer, cavitation rate, power intensity attenuation and free hydroxyl radical generation during water‐based UAE. This understanding is needed to assist researchers in the design of their extraction experiments and optimizations. Without this insight, even optimization processes will be limited in giving the true conditions needed for the highest UAE efficiency. The study shows that low SMR increases acoustic energy scattering and absorption and attenuates ultrasound power intensity and vice versa. SMR can be controlled to either preserve bioactivity of compounds or produce free radicals for microbial inactivation and elimination and oxidative degradation of natural pigments in aqueous media. Practical application A comprehensive understanding of the mechanism and physics behind the effects of solvent‐to‐material ratio (SMR) during ultrasound assisted extraction (UAE) of bioactive compounds helps in fine‐tuning SMR purposely to ensure that ultrasound power attenuation is minimized. Ultrasound power defines UAE efficiency by virtue of acoustic cavitation. Due to the fact that UAE in aqueous media generates free hydroxyl radicals (*OH) from water autolysis, SMR can be deliberately tuned to induce controlled power attenuation to limit this phenomenon. This becomes a strategy to protect bioactive compounds that are prone to oxidative degradation. As ultrasound power is linked to energy consumption, fine‐tuning SMR to minimize power attenuation can significantly improve process efficiency and reduce treatment time, saving energy and enhancing profitability, especially during large scale industrial treatments. Extraction (chemistry) ; Solvent ; Ultrasound ; Process engineering ; Materials science ; Process (computing) ; Radical ; Cavitation ; Computer science ; Chemistry ; Biochemical engineering ; Chromatography ; Acoustics ; Organic chemistry ; Physics ; Engineering Ultrasound and Cavitation Phenomena ; Edible Oils Quality and Analysis ; Microbial Inactivation Methods
Authors: Matteo Andrea Lucherelli | Víctor Oestreicher | Marta Alcaraz | Gonzalo Abellán
Source: Chemical Communications (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

Chemistry of two-dimensional pnictogens: emerging post-graphene materials for advanced applications The layered allotropes of group 15 (P, As, Sb and Bi), also called two-dimensional (2D) pnictogens, have emerged as one of the most promising families of post-graphene 2D-materials. This is mainly due to the great variety of properties they exhibit, including layer-dependent bandgap, high charge-carrier mobility and current on/off ratios, strong spin-orbit coupling, wide allotropic diversity and pronounced chemical reactivity. These are key ingredients for exciting applications in (opto)electronics, heterogeneous catalysis, nanomedicine or energy storage and conversion, to name a few. However, there are still many challenges to overcome in order to fully understand their properties and bring them to real applications. As a matter of fact, due to their strong interlayer interactions, the mechanical exfoliation (top-down) of heavy pnictogens (Sb & Bi) is unsatisfactory, requiring the development of new methodologies for the isolation of single layers and the scalable production of high-quality flakes. Moreover, due to their pronounced chemical reactivity, it is necessary to develop passivation strategies, thus preventing environmental degradation, as in the case of bP, or controlling surface oxidation, with the corresponding modification of the interfacial and electronic properties. In this Feature Article we will discuss, among others, the most important contributions carried out in our group, including new liquid phase exfoliation (LPE) processes, bottom-up colloidal approaches, the preparation of intercalation compounds, innovative non-covalent and covalent functionalization protocols or novel concepts for potential applications in catalysis, electronics, photonics, biomedicine or energy storage and conversion. The past years have seen the birth of the chemistry of pnictogens at the nanoscale, and this review intends to highlight the importance of the chemical approach in the successful development of routes to synthesise, passivate, modify, or process these materials, paving the way for their use in applications of great societal impact. Pnictogen ; Graphene ; Feature (linguistics) ; Nanotechnology ; Alchemy ; Materials science ; Chemistry ; Physics ; Superconductivity ; Condensed matter physics ; Philosophy ; Literature ; Art Graphene research and applications ; 2D Materials and Applications ; MXene and MAX Phase Materials
Authors: Ri‐Qin Xia | Tian-E. Zhang | Zhen-Na Liu | Rong‐Jia Wei | Guo‐Hong Ning | Dan Li
Source: Inorganic Chemistry Frontiers (article, 2023-11-15)
Field: Chemistry — Inorganic Chemistry

Imine-linked donor–acceptor metal–organic frameworks for an efficient photocatalytic oxidative coupling reaction We report two imine-linked donor–acceptor (D–A) MOFs with Cu( i ) cyclic trinuclear units (CTUs) via Schiff base condensations and their high photocatalytic activity for aerobic oxidation reaction of benzylamines. Imine ; Photocatalysis ; Chemistry ; Acceptor ; Schiff base ; Photochemistry ; Oxidative coupling of methane ; Metal ; Polymer chemistry ; Catalysis ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques
Authors: Tommaso A. Salamone | Lavinia Rutigliano | Beatrice Pennacchi | Sara Cerra | Roberto Matassa | Stefania Annarita Nottola | Fabio Sciubba | Chiara Battocchio | Martina Marsotto | Alessandra Del Giudice | Andrei Chumakov | Anton Davydok | Souren Grigorian | Gianluca Canettieri | Enzo Agostinelli | Ilaria Fratoddi
Source: Journal of Colloid and Interface Science (article, 2023-06-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Thiol functionalised gold nanoparticles loaded with methotrexate for cancer treatment: From synthesis to in vitro studies on neuroblastoma cell lines Colloidal gold nanoparticles (AuNPs) functionalised with hydrophilic thiols can be used as drug delivery probes, thanks to their small size and hydrophilic character. AuNPs possess unique properties for their use in nanomedicine, especially in cancer treatment, as diagnostics and therapeutic tools. Thiol functionalised AuNPs were synthesised and loaded with methotrexate (MTX). Spectroscopic and morphostructural characterisations evidenced the stability of the colloids upon interaction with MTX. Solid state (GISAXS, GIWAXS, FESEM, TEM, FTIR-ATR, XPS) and dispersed phase (UV-Vis, DLS, ζ-potential, NMR, SAXS) experiments allowed to understand structure-properties correlations. The nanoconjugate was tested in vitro (MTT assays) against two neuroblastoma cell lines: SNJKP and IMR5 with overexpressed n-Myc. Molar drug encapsulation efficiency was optimised to be > 70%. A non-covalent interaction between the π system and the carboxylate moiety belonging to MTX and the charged aminic group of one of the thiols was found. The MTX loading slightly decreased the structural order of the system and increased the distance between the AuNPs. Free AuNPs showed no cytotoxicity whereas the AuNPs-MTX nanoconjugate had a more potent effect when compared to free MTX. The active role of AuNPs was evidenced by permeation studies: an improvement on penetration of the drug inside cells was evidenced. Colloidal gold ; Chemistry ; Nanomedicine ; Nanoparticle ; Dynamic light scattering ; Drug delivery ; Small-angle X-ray scattering ; Nuclear chemistry ; MTT assay ; Covalent bond ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; In vitro ; Biochemistry Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Nanoparticle-Based Drug Delivery
Authors: Kristina Rhee | Anastasiia Tukova | Mohammad Tavakkoli Yaraki | Yuling Wang
Source: Nanoscale (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nanosupernova: a new anisotropic nanostructure for SERS Gold and/or silver nanostars are interesting anisotropic nanoparticles that have been used in surface-enhanced Raman scattering (SERS). In particular SERS nanotags consisting of gold nanostars and Raman reporter molecules have been widely utilised in biosensing and bioimaging. To improve the SERS activity of gold/silver nanostars, this paper details the development of a simple synthesis method that results in the formation of quasi-spherical SERS nanotags and larger highly anisotropic nanoparticles with a novel structure, which we have designated nanosupernova. The resulting SERS nanotags and nanosupernova contain gold/silver nanostars at their core, a self-assembled monolayer of Raman reporter molecules, and a final silver coating. The silver coating is the essential step responsible for the formation of the two types of particles, with incubation time, and type of Raman reporter molecule, the defining factor as to which forms. We discovered that the Raman reporter molecule, 5,5'-dithiobis-(2-nitrobenzoic acid) (DTNB), plays a crucial role in controlling the morphology of nanosupernova. We believe the larger highly anisotropic nanoparticles will open new applications in material sciences and in optical and electronic devices in the future. Nanotechnology ; Raman scattering ; Raman spectroscopy ; Nanostructure ; Materials science ; Colloidal gold ; Nanoparticle ; Monolayer ; Silver nanoparticle ; Coating ; Molecule ; Biosensor ; Chemistry ; Organic chemistry ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Zhen Sun | Wan Xu | Shuai Qiu | Zhiying Ma | Chunli Li | Sheng Zhang | Hua Wang
Source: Chemical Science (article, 2023-12-08)
Field: Chemistry — Organic Chemistry

Thia[<i>n</i>]helicenes with long persistent phosphorescence Helicenes with persistent luminescence have received relatively little attention, despite their demonstrated highly efficient intersystem crossing (ISC) from the excited singlet to the triplet state. Herein, we designed a series of <i>ortho</i>-fused aromatics by combining dithieno[2,3-<i>b</i>:3',2'-<i>d</i>]thiophene (DTT) with annulated benzene fragments, denoted as TB[<i>n</i>]H (<i>n</i> = 3-8), to achieve persistent luminescence. Wherein, thia[<i>n</i>]helicenes (<i>n</i> = 5-8) exhibited intense phosphorescence with millisecond-range lifetimes (<i>τ</i><sub>p</sub>) at 77 K. Particularly interesting was the observation that the odd-numbered ring helicenes displayed longer <i>τ</i><sub>p</sub> values than their neighboring even-numbered counterparts. Notably, TB[7]H showcased the longest <i>τ</i><sub>p</sub> of 628 ms. This phenomenon can be attributed to the more favorable ISC channels and stronger spin-orbital coupling (SOC) of old-numbered helicenes than even-numbered ones. Furthermore, both conformers of TB[7]H exhibited significant circularly polarized phosphorescent (CPP) responses, with luminescence dissymmetry factors (<i>g</i><sub>lum</sub>) of 0.015 and -0.014. These discoveries suggest that thiahelicenes may be a specific class of organic phosphorescent and CPP materials. Phosphorescence ; Benzene ; Photochemistry ; Thiophene ; Chemistry ; Polarization (electrochemistry) ; Medicinal chemistry ; Organic chemistry ; Physics ; Optics ; Physical chemistry ; Fluorescence Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Photoreceptor and optogenetics research
Authors: Gharam A. Alharshan | Abdelaziz M. Aboraia | M.A.M. Uosif | Ibrahim M. Sharaf | E.R. Shaaban | Mohamed Saad | Hussain Almohiy | Mohamed M. Elsenety
Source: Materials (article, 2023-03-28)
Field: Materials Science — Materials Chemistry

Optical Band Gap Tuning, DFT Understandings, and Photocatalysis Performance of ZnO Nanoparticle-Doped Fe Compounds Iron-doped Zinc oxide nanoparticles were produced by the sol-gel combustion method. This study aims to see how iron doping affects the structural, optical, and photocatalytic characteristics of ZnO composites. XRD examined all samples to detect the structural properties and proved that all active materials are a single hexagonal phase. The morphology and particle size were investigated by TEM. Computational Density functional theory (DFT) calculation of the band structure, density of state, and charge distributions for ZnO were investigated in comparison with ZnO dope iron. We reported the application results of ZnO doped Fe for Methylene blue dye removal under photocatalytic degradation effect. The iron concentrations affect the active material's band gap, producing higher photocatalytic performance. The acquired results could be employed to enhance the photocatalytic properties of ZnO. Photocatalysis ; Materials science ; Doping ; Density functional theory ; Nanoparticle ; Band gap ; Zinc ; Chemical engineering ; Particle size ; Visible spectrum ; Phase (matter) ; Methylene blue ; Nanotechnology ; Optoelectronics ; Metallurgy ; Catalysis ; Computational chemistry ; Organic chemistry ; Chemistry ZnO doping and properties ; Copper-based nanomaterials and applications ; Ga2O3 and related materials
Authors: Martin Grashei | Pascal Wodtke | Jason G. Skinner | Sandra Sühnel | Nadine Setzer | Thomas J. Metzler | Sebastian Gulde | Mihyun Park | Daniela Witt | Hermine Mohr | Christian Hundshammer | Nicole Strittmatter | Natalia S. Pellegata | Katja Steiger | Franz Schilling
Source: Nature Communications (article, 2023-08-21)
Field: Chemistry — Spectroscopy

Simultaneous magnetic resonance imaging of pH, perfusion and renal filtration using hyperpolarized 13C-labelled Z-OMPD pH alterations are a hallmark of many pathologies including cancer and kidney disease. Here, we introduce [1,5-<sup>13</sup>C<sub>2</sub>]Z-OMPD as a hyperpolarized extracellular pH and perfusion sensor for MRI which allows to generate a multiparametric fingerprint of renal disease status and to detect local tumor acidification. Exceptional long T<sub>1</sub> of two minutes at 1 T, high pH sensitivity of up to 1.9 ppm per pH unit and suitability of using the C<sub>1</sub>-label as internal frequency reference enables pH imaging in vivo of three pH compartments in healthy rat kidneys. Spectrally selective targeting of both <sup>13</sup>C-resonances enables simultaneous imaging of perfusion and filtration in 3D and pH in 2D within one minute to quantify renal blood flow, glomerular filtration rates and renal pH in healthy and hydronephrotic kidneys with superior sensitivity compared to clinical routine methods. Imaging multiple biomarkers within a single session renders [1,5-<sup>13</sup>C<sub>2</sub>]Z-OMPD a promising new hyperpolarized agent for oncology and nephrology. Magnetic resonance imaging ; Perfusion ; Renal function ; Chemistry ; In vivo ; Renal physiology ; Kidney disease ; Filtration (mathematics) ; Kidney ; Medicine ; Nuclear magnetic resonance ; Biomedical engineering ; Radiology ; Internal medicine ; Biochemistry ; Biology Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; Atomic and Subatomic Physics Research
Authors: Bai‐Qiao Song | Mohana Shivanna | Mei‐Yan Gao | Shi‐Qiang Wang | Chenghua Deng | Qing‐Yuan Yang | Sousa Javan Nikkhah | Matthias Vandichel | Susumu Kitagawa | Michael J. Zaworotko
Source: Angewandte Chemie International Edition (article, 2023-09-29)
Field: Chemistry — Inorganic Chemistry

Shape‐Memory Effect Enabled by Ligand Substitution and CO<sub>2</sub> Affinity in a Flexible SIFSIX Coordination Network We report that linker ligand substitution involving just one atom induces a shape-memory effect in a flexible coordination network. Specifically, whereas SIFSIX-23-Cu, [Cu(SiF<sub>6</sub> )(L)<sub>2</sub> ]<sub>n</sub> , (L=1,4-bis(1-imidazolyl)benzene, SiF<sub>6</sub> <sup>2-</sup> =SIFSIX) has been previously reported to exhibit reversible switching between closed and open phases, the activated phase of SIFSIX-23-Cu<sup>N</sup> , [Cu(SiF<sub>6</sub> )(L<sup>N</sup> )<sub>2</sub> ]<sub>n</sub> (L<sup>N</sup> =2,5-bis(1-imidazolyl)pyridine), transformed to a kinetically stable porous phase with strong affinity for CO<sub>2</sub> . As-synthesized SIFSIX-23-Cu<sup>N</sup> , α, transformed to less open, γ, and closed, β, phases during activation. β did not adsorb N<sub>2</sub> (77 K), rather it reverted to α induced by CO<sub>2</sub> at 195, 273 and 298 K. CO<sub>2</sub> desorption resulted in α', a shape-memory phase which subsequently exhibited type-I isotherms for N<sub>2</sub> (77 K) and CO<sub>2</sub> as well as strong performance for separation of CO<sub>2</sub> /N<sub>2</sub> (15/85) at 298 K and 1 bar driven by strong binding (Q<sub>st</sub> =45-51 kJ/mol) and excellent CO<sub>2</sub> /N<sub>2</sub> selectivity (up to 700). Interestingly, α' reverted to β after re-solvation/desolvation. Molecular simulations and density functional theory (DFT) calculations provide insight into the properties of SIFSIX-23-Cu<sup>N</sup> . Ligand (biochemistry) ; Solvation ; Pyridine ; Crystallography ; Benzene ; Density functional theory ; Chemistry ; Atom (system on chip) ; Selectivity ; Phase (matter) ; Linker ; Molecule ; Computational chemistry ; Catalysis ; Medicinal chemistry ; Receptor ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Vera Lambauer | Alexander Permann | Zdeněk Petrášek | Vanja Subotić | Christoph Hochenauer | Regina Kratzer | Markus Reichhartinger
Source: Fermentation (article, 2023-06-29)
Field: Materials Science — Biomaterials

Automatic Control of Chemolithotrophic Cultivation of Cupriavidus necator: Optimization of Oxygen Supply for Enhanced Bioplastic Production Gas fermentation is an upcoming technology to convert gaseous substrates into value-added products using autotrophic microorganisms. The hydrogen-oxidizing bacteria Cupriavidus necator efficiently uses CO2 as its sole carbon source, H2 as electron donor and O2 as electron acceptor. Surplus CO2 is stored in microbial storage material poly-(R)-3-hydroxybutyrate. O2 supply is the most critical parameter for growth and poly-(R)-3-hydroxybutyrate formation. A narrow O2 optimum between ~0.2 and ~4 mg/L was previously reported. Here, a standard benchtop bioreactor was redesigned for autotrophic growth of C. necator on explosive mixtures of CO2, H2 and O2. The bioreactor was equipped with mass flow control units and O2 and CO2 sensors. A controller for automated gas dosage based on a mathematical model including gas mass transfer, gas consumption and sensor response time was developed. Dissolved O2 concentrations were adjusted with high precision to 1, 2 and 4% O2 saturation (0.4, 0.8 and 1.5 mg/L dissolved O2, respectively). In total, up to 15 g/L cell dry weight were produced. Residual biomass formation was 3.6 ± 0.2 g/L under all three O2 concentrations. However, poly-(R)-3-hydroxybutyrate content was 71, 77 and 58% of the cell dry weight with 1, 2 and 4% dissolved O2, respectively. Cupriavidus necator ; Bioplastic ; Bioreactor ; Fermentation ; Chemistry ; Oxygen ; Industrial fermentation ; Biomass (ecology) ; Food science ; Bacteria ; Polyhydroxyalkanoates ; Biology ; Organic chemistry biodegradable polymer synthesis and properties ; Microbial Metabolic Engineering and Bioproduction ; Enzyme Catalysis and Immobilization