jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Katarzyna Merkel | Barbara Loska | Yuki Arakawa | Georg H. Mehl | Jakub Karcz | A. Kocot
Source: International Journal of Molecular Sciences (article, 2022-09-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

How Do Intermolecular Interactions Evolve at the Nematic to Twist–Bent Phase Transition? Polarized beam infrared (IR) spectroscopy provides valuable information on changes in the orientation of samples in nematic phases, especially on the role of intermolecular interactions in forming the periodically modulated twist-bent phase. Infrared absorbance measurements and quantum chemistry calculations based on the density functional theory (DFT) were performed to investigate the structure and how the molecules interact in the nematic (N) and twist-bend (N<sub>TB</sub>) phases of thioether dimers. The nematic twist-bend phase observed significant changes in the mean IR absorbance. On cooling, the transition from the N phase to the N<sub>TB</sub> phase was found to be accompanied by a marked decrease in absorbance for longitudinal dipoles. Then, with further cooling, the absorbance of the transverse dipoles increased, indicating that transverse dipoles became correlated in parallel. To investigate the influence of the closest neighbors, DFT calculations were performed. As a result of the optimization of the molecular cores system, we observed changes in the square of the transition dipoles, which well corresponds to absorbance changes observed in the IR spectra. Interactions of molecules dominated by pairing were observed, as well as the axial shift of the core to each other. Absorbance ; Liquid crystal ; Intermolecular force ; Phase transition ; Dipole ; Infrared spectroscopy ; Chemistry ; Bent molecular geometry ; Infrared ; Chemical physics ; Molecular physics ; Phase (matter) ; Molecule ; Materials science ; Crystallography ; Optics ; Condensed matter physics ; Physics ; Organic chemistry Liquid Crystal Research Advancements ; Spectroscopy and Quantum Chemical Studies ; Material Dynamics and Properties
Authors: Jonathan Berry | Thisbe K. Lindhorst | Guillaume Despras
Source: Chemistry - A European Journal (article, 2022-05-10)
Field: Materials Science — Materials Chemistry

Sulfur and Azobenzenes, a Profitable Liaison: Straightforward Synthesis of Photoswitchable Thioglycosides with Tunable Properties Azobenzene photoswitches are valuable tools for controlling properties of molecular systems with light. We have been investigating azobenzene glycoconjugates to probe carbohydrate-protein interactions and to design glycoazobenzene macrocycles with chiroptical and physicochemical properties modulated by light irradiation. To date, direct conjugation of glycosides to azobenzenes was performed by reactions providing target compounds in limited yields. We therefore sought a more effective and reliable coupling method. In this paper, we report on a straightforward thioarylation of azobenzene derivatives with glycosyl thiols as well as other thiols, thereby increasing the scope of azobenzene conjugation. Even challenging unsymmetrical conjugates can be achieved in good yields via sequential or one-pot procedures. Importantly, red-shifted azoswitches, which are addressed with visible light, were easily functionalized. Additionally, by oxidation of the sulfide bridge to the respective sulfones, both the photochromic and the thermal relaxation properties of the core azobenzene can be tuned. Utilizing this option, we realized orthogonal three-state photoswitching in mixtures containing two distinct azobenzene thioglycosides. Azobenzene ; Photochromism ; Chemistry ; Combinatorial chemistry ; Photoswitch ; Photochemistry ; Organic chemistry ; Molecule Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Supramolecular Self-Assembly in Materials
Authors: Chang Sub Kim | Kyoung-Won Park | Dmitri Kalaev | Clément Nicollet | Harry L. Tuller
Source: Journal of Materials Chemistry A (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Effect of structure on oxygen diffusivity in layered oxides: a combined theoretical and experimental study Effect of structure on oxygen diffusion D 0 in two different structures of La 2 CuO 4 . Higher density of mobile defects in T-structure leads to higher D 0 , but the lower activation energy for T′-structure is correlated with its lower migration energy. Thermal diffusivity ; Oxygen ; Activation energy ; Diffusion ; Materials science ; Chemical physics ; Chemistry ; Condensed matter physics ; Thermodynamics ; Physical chemistry ; Physics Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Advancements in Solid Oxide Fuel Cells
Authors: Mohammad A. Rahman | Unesco Chakma | Ajoy Kumer | Md. Mostafizur Rahman | Mohammed Mahbubul Matin
Source: Biointerface Research in Applied Chemistry (article, 2022-01-30)
Field: Chemistry — Organic Chemistry

Uridine-Derived 4-Aminophenyl 1-Thioglucosides: DFT Optimized FMO, ADME, and Antiviral Activities Study The biological roles of carbohydrates, especially their synthetic glycoconjugates, are at the forefront of research, and their applications and research are in the development of an impressive area of carbohydrate-derived vaccines. Considering this, several thioglucosides 2-6 conjugated with para-aminophenyl and uridine moieties are investigated for their possible application as hepatitis antiviral applications. Geometry optimization of these uridine thioglucosides by density functional theory (DFT) indicated that their glucopyranose rings are in 4C1 chair conformation with β-glucosidic linkage. Frontier molecular orbital (FMO), molecular electrostatic potential (MEP), lower hardness, and softness calculations indicated their higher electrophilic nature. Solubility and ADMET studies indicated that the uridine thioglucosides might be safer drugs to use. With these encouraging results, molecular docking of 2-6 was conducted with hepatitis C virus (HCV, 3su4) and hepatitis B virus (HBV, 5e0i) proteases where the binding affinities for 2-6 were found higher than the standard anti-hepatitis drug sofosbuvir. Overall, the thioglucosides showed a better binding affinity with HBV protease (5e0i) than the HCV protease (3su4), indicating their prospect against these viruses. ADME ; Uridine ; Chemistry ; Stereochemistry ; Docking (animal) ; Hepatitis C virus ; Biochemistry ; Combinatorial chemistry ; Virology ; Virus ; Biology ; RNA ; Gene ; In vitro ; Medicine Carbohydrate Chemistry and Synthesis ; Macrophage Migration Inhibitory Factor ; Influenza Virus Research Studies
Authors: An-Che Li | Cheng-Han Chang | Alexander S. Ivanov | Yi‐An Lo | Ilja Popovs | Jeng‐Lung Chen | Yu‐Chun Chuang | Yu-Chung Chang | Bo‐Hao Chen | Jui-Chin Lee | Teng‐Hao Chen | Watchareeya Kaveevivitchai
Source: Journal of Materials Chemistry A (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Superior performance enabled by supramolecular interactions in metal−organic cathode: the power of weak bonds Supramolecular interactions have been found to be essential for exceptional electrochemical performance of a close-packed metal–organic-based cathode, considered one of the best ever reported. Supramolecular chemistry ; Cathode ; Power (physics) ; Bond ; Materials science ; Nanotechnology ; Chemistry ; Business ; Crystallography ; Physics ; Physical chemistry ; Thermodynamics ; Crystal structure Conducting polymers and applications ; Advancements in Battery Materials ; Advanced battery technologies research
Authors: Clémence Nadal | Stéphane Gineste | Olivier Coutelier | Audrey Tourrette | Jean‐Daniel Marty | Mathias Destarac
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2022-02-02)
Field: Chemistry — Organic Chemistry

A deeper insight into the dual temperature- and pH-responsiveness of poly(vinylamine)-b-poly(N-isopropylacrylamide) double hydrophilic block copolymers Copolymer ; Polymer chemistry ; Poly(N-isopropylacrylamide) ; Molar mass ; Aqueous solution ; Polymerization ; Differential scanning calorimetry ; Raft ; Lower critical solution temperature ; Dynamic light scattering ; Polymer ; Chemistry ; Chemical engineering ; Materials science ; Polyelectrolyte ; Physical chemistry ; Nanotechnology ; Organic chemistry ; Thermodynamics Advanced Polymer Synthesis and Characterization ; Hydrogels: synthesis, properties, applications ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Christopher A. P. Neal | Grace V. Kresge | Michelle C. Quan | Valeria León | Nondumiso O. Chibambo | Michelle A. Calabrese
Source: Journal of Vinyl and Additive Technology (article, 2022-12-14)
Field: Materials Science — Materials Chemistry

Effect of nanoparticle loading and magnetic field application on the thermodynamic, optical, and rheological behavior of thermoresponsive polymer solutions Although processing via external stimuli is a promising technique to tune the structure and properties of polymeric materials, the impact of magnetic fields on phase transitions in thermoresponsive polymer solutions is not well-understood. As nanoparticle (NP) addition is also known to impact these thermodynamic and optical properties, synergistic effects from combining magnetic fields with NP incorporation provide a novel route for tuning material properties. Here, the thermodynamic, optical, and rheological properties of aqueous poly(N-isopropyl acrylamide) (PNIPAM) solutions are examined in the presence of hydrophilic silica NPs and magnetic fields, individually and jointly, via Fourier-transform infrared spectroscopy (FTIR), magneto-turbidimetry, differential scanning calorimetry (DSC), and magneto-rheology. While NPs and magnetic fields both reduce the phase separation energy barrier and lower optical transition temperatures by altering hydrogen bonding (H-bonding), infrared spectra demonstrate that the mechanism by which these changes occur is distinct. Magnetic fields primarily alter solvent polarization while NPs provide PNIPAM-NP H-bonding sites. Combining NP addition with field application uniquely alters the solution environment and results in field-dependent rheological behavior that is unseen in polymer-only solutions. These investigations provide fundamental understanding on the interplay of magnetic fields and NP addition on PNIPAM thermoresponsivity which can be harnessed for increasingly complex stimuli-responsive materials. Materials science ; Rheology ; Polymer ; Differential scanning calorimetry ; Nanoparticle ; Fourier transform infrared spectroscopy ; Magnetic nanoparticles ; Chemical engineering ; Dynamic light scattering ; Phase transition ; Magnetic field ; Aqueous solution ; Chemical physics ; Nanotechnology ; Composite material ; Thermodynamics ; Physical chemistry ; Chemistry Material Dynamics and Properties ; Surfactants and Colloidal Systems ; Electrostatics and Colloid Interactions
Authors: Junyan Li | Álvaro Mayoral | Yoshihiro Kubota | Satoshi Inagaki | Jihong Yu | Osamu Terasaki
Source: Angewandte Chemie International Edition (article, 2022-10-04)
Field: Chemistry — Inorganic Chemistry

Direct TEM Observation of Vacancy‐Mediated Heteroatom Incorporation into a Zeolite Framework: Towards Microscopic Design of Zeolite Catalysts Incorporating hetero-metal-atom, e.g., titanium, into zeolite frameworks can enhance the catalytic activity and selectivity in oxidation reactions. However, the rational design of zeolites containing titanium at specific sites is difficult because the precise atomic structure during synthesis process remained unclear. Here, a titanosilicate with predictable titanium distribution was synthesized by mediating vacancies in a defective MSE-type zeolite precursor, based on a pre-designed synthetic route including modification of vacancies followed by titanium insertion, where electron microscopy (EM) plays a key role at each step resolving the atomic structure. Point defects including vacancies in the precursor and titanium incorporated into the vacancy-related positions have been directly observed. The results provide insights into the role of point defects in zeolites towards the rational synthesis of zeolites with desired microscopic arrangement of catalytically active sites. Zeolite ; Heteroatom ; Titanium ; Vacancy defect ; Catalysis ; Rational design ; Materials science ; Selectivity ; Chemical engineering ; Chemistry ; Nanotechnology ; Crystallography ; Organic chemistry ; Metallurgy Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques
Authors: Niklas Huster | Ramin Ghiyasi | David Zanders | Detlef Rogalla | Maarit Karppinen | Anjana Devi
Source: Dalton Transactions (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

SnO deposition <i>via</i> water based ALD employing tin(<scp>ii</scp>) formamidinate: precursor characterization and process development Tin monoxide (SnO) is a promising oxide semiconductor which is appealing for a wide range of applications from channel materials in p-type field effect transistors (FET) to electrode materials searched for next-generation batteries. For the controlled growth of SnO films at low temperatures, atomic layer deposition (ALD) is employed in this study, where the choice of the precursor plays a significant role. A comparative thermal evaluation of four different amidinate-based tin(II) precursors and the influence of the ligand sphere on their physicochemical properties revealed that bis(<i>N</i>,<i>N</i>'-diisopropylformamidinato tin(II) (1) possesses the required volatility, good thermal stability and sufficient reactivity towards water, to be implemented as the ALD precursor. The water-assisted ALD process resulted in crystalline SnO films on Si substrates with a growth per cycle (GPC) of 0.82 Å at temperatures as low as 140 °C. By employing complementary analytical tools, namely, X-ray diffraction (XRD), atomic force microscopy (AFM), X-ray reflectivity (XRR), Rutherford backscattering spectrometry/nuclear reaction analysis (RBS/NRA) and X-ray photoelectron spectroscopy (XPS), the formation of tin monoxide was confirmed. Finally, the optical properties of the as-deposited films were analyzed <i>via</i> UV-Vis spectroscopy, exhibiting a band gap of 2.74 eV, which further confirms the formation of the targeted SnO phase. Atomic layer deposition ; Tin ; X-ray photoelectron spectroscopy ; Rutherford backscattering spectrometry ; Tin oxide ; Nuclear reaction analysis ; Chemistry ; Thermal stability ; Analytical Chemistry (journal) ; Chemical engineering ; Materials science ; Nanotechnology ; Thin film ; Oxide ; Hydrogen ; Organic chemistry ZnO doping and properties ; Catalytic Processes in Materials Science ; Semiconductor materials and devices
Authors: Renato Mota | Ana Cristina Rodrigues | Ricardo Silva-Carvalho | Lígia Costa | Daniela Martins | Paula Sampaio | Fernando Dourado | Miguel Gama
Source: Nanomaterials (article, 2022-07-28)
Field: Materials Science — Biomaterials

Tracking Bacterial Nanocellulose in Animal Tissues by Fluorescence Microscopy The potential of nanomaterials in food technology is nowadays well-established. However, their commercial use requires a careful risk assessment, in particular concerning the fate of nanomaterials in the human body. Bacterial nanocellulose (BNC), a nanofibrillar polysaccharide, has been used as a food product for many years in Asia. However, given its nano-character, several toxicological studies must be performed, according to the European Food Safety Agency's guidance. Those should especially answer the question of whether nanoparticulate cellulose is absorbed in the gastrointestinal tract. This raises the need to develop a screening technique capable of detecting isolated nanosized particles in biological tissues. Herein, the potential of a cellulose-binding module fused to a green fluorescent protein (GFP-CBM) to detect single bacterial cellulose nanocrystals (BCNC) obtained by acid hydrolysis was assessed. Adsorption studies were performed to characterize the interaction of GFP-CBM with BNC and BCNC. Correlative electron light microscopy was used to demonstrate that isolated BCNC may be detected by fluorescence microscopy. The uptake of BCNC by macrophages was also assessed. Finally, an exploratory 21-day repeated-dose study was performed, wherein Wistar rats were fed daily with BNC. The presence of BNC or BCNC throughout the GIT was observed only in the intestinal lumen, suggesting that cellulose particles were not absorbed. While a more comprehensive toxicological study is necessary, these results strengthen the idea that BNC can be considered a safe food additive. Nanocellulose ; Cellulose ; Nanotechnology ; Fluorescence microscope ; Nanomaterials ; Chemistry ; Fluorescence ; Biophysics ; Biochemistry ; Materials science ; Biology ; Physics ; Optics Advanced Cellulose Research Studies ; Polysaccharides and Plant Cell Walls ; Nanocomposite Films for Food Packaging
Authors: Soraia P. S. Fernandes | Laura Frey | Krystal M. Cid‐Seara | Orlando Oliveira | Noelia Guldris | Enrique Carbó‐Argibay | Carlos Rodríguez‐Abreu | Yury V. Kolen’ko | Artur M. S. Silva | Dana D. Medina | Laura M. Salonen
Source: Microporous and Mesoporous Materials (article, 2022-08-13)
Field: Materials Science — Materials Chemistry

A post-synthetic modification strategy for the synthesis of pyrene-fused azaacene covalent organic frameworks Pyrene ; Covalent bond ; Yield (engineering) ; Chemistry ; Combinatorial chemistry ; Covalent organic framework ; Organic synthesis ; Catalysis ; Nanotechnology ; Organic chemistry ; Materials science Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Maria John Newton Amaldoss | Charles C. Sorrell
Source: Recent Advances in Drug Delivery and Formulation (article, 2022-05-07)
Field: Materials Science — Materials Chemistry

ROS Modulating Inorganic Nanoparticles: A Novel Cancer TherapeuticTool The term "reactive oxygen species" (ROS) refers to a family of extremely reactive molecules. They are crucial as secondary messengers in both physiological functioning and the development of cancer. Tumors have developed the ability to survive at elevated ROS levels with significantly higher H2O2 levels than normal tissues. Chemodynamic therapy is a novel approach to cancer treatment that generates highly toxic hydroxyl radicals via a Fenton/Fenton-like reaction between metals and peroxides. Inorganic nanoparticles cause cytotoxicity by releasing ROS. Inorganic nanoparticles can alter redox homoeostasis by generating ROS or diminishing scavenging mechanisms. Internalized nanoparticles generate ROS in biological systems independent of the route of internalisation. This method of producing ROS could be employed to kill cancer cells as a therapeutic strategy. ROS also play a role in regulating the development of normal stem cells, as excessive ROS disturb the stem cells' regular biological cycles. ROS treatment has a significant effect on normal cellular function. Mitochondrial ROS are at the centre of metabolic changes and control a variety of other cellular processes, which can lead to medication resistance in cancer patients. As a result, utilising ROS in therapeutic applications can be a double-edged sword that requires better understanding. Reactive oxygen species ; Cancer cell ; Chemistry ; Cancer ; Cell biology ; Mitochondrial ROS ; Cytotoxicity ; Homeostasis ; Cancer research ; Biochemistry ; Biology ; In vitro Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Redox biology and oxidative stress
Authors: N. S. Parvathy | R. Govindaraj
Source: Scientific Reports (article, 2022-03-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Atomic scale insights on the growth of BiFeO3 nanoparticles This study provides new insights on the formation of the nanocrystallites of phase pure BiFeO<sub>3</sub> prepared using sol-gel method with tartaric acid as the fuel as comprehended based on the local structure and magnetic hyperfine fields at Fe sites using Mossbauer spectroscopy. Important steps involved in the growth of the nanocrystallites of BiFeO<sub>3</sub> in the sol-gel reaction are elucidated in a detailed manner in this study for the first time. Three important stages with the second stage marked by the formation of as high as 75% of nanocrystallites of BiFeO<sub>3</sub> occurring over a narrow calcination temperature interval 700-723 K have been deduced in this study. Variation of hyperfine parameters with calcination temperature of the dried precursor gel leading to an increase in the mean size of crystallites of BiFeO<sub>3</sub> has been deduced. The nanoparticles of BiFeO<sub>3</sub> are deduced to exhibit weak ferromagnetic property in addition to being strongly ferroelectric based on the magnetization and P-E loop studies. Consequently an appreciable magneto electric coupling effect in terms of significant changes in P-E loop variation with the application of external magnetic field is elucidated in this study, which is comprehended based on the defects associated with BiFeO<sub>3</sub> nanoparticles. Calcination ; Hyperfine structure ; Mössbauer spectroscopy ; Crystallite ; Materials science ; Nanoparticle ; Ferromagnetism ; Magnetization ; Multiferroics ; Atomic units ; Phase (matter) ; Sol-gel ; Ferroelectricity ; Nuclear magnetic resonance ; Nanotechnology ; Chemical engineering ; Crystallography ; Condensed matter physics ; Magnetic field ; Chemistry ; Dielectric ; Physics ; Catalysis ; Optoelectronics ; Metallurgy ; Organic chemistry Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Dielectric properties of ceramics
Authors: Xiaoyi Jiang | Helle Juel Martens | Elhamalsadat Shekarforoush | Musemma Kedir Muhammed | Kathryn A. Whitehead | Nils Arneborg | Jens Risbo
Source: Journal of Colloid and Interface Science (article, 2022-04-29)
Field: Materials Science — Materials Chemistry

Multi-species colloidosomes by surface-modified lactic acid bacteria with enhanced aggregation properties Bacteria surface-modified using octenyl succinic anhydride (OSA) expressed strong adsorption and aggregation at air-water interface when producing microbubbles. Bacteria with enhanced aggregation ability formed stable shells, enabling complete removal of air and air-water interface without shell disintegration. The formed colloidosomes were studied as they were, or were further reinforced by LBL deposition using polymer or hybrid formulations. Hybrid coating involved assembly of two bacterial species producing colloidosomes with low shell porosity. The findings can be exploited to organize different living bacteria into structured materials and to encapsulate and release substances of diverse sizes and surface properties. Lactic acid ; Chemistry ; Bacteria ; Chemical engineering ; Materials science ; Biology Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Surfactants and Colloidal Systems
Authors: Sara Lorenzoni | Sara Cerra | Eduardo Angulo-Elizari | Tommaso A. Salamone | Chiara Battocchio | Martina Marsotto | Francesca A. Scaramuzzo | Carmen Sanmartín | Daniel Plano | Ilaria Fratoddi
Source: Colloids and Surfaces B Biointerfaces (article, 2022-09-07)
Field: Materials Science — Materials Chemistry

Organoselenium compounds as functionalizing agents for gold nanoparticles in cancer therapy Colloidal gold ; Chemistry ; Covalent bond ; Nuclear chemistry ; Surface modification ; Fourier transform infrared spectroscopy ; Nanoparticle ; Combinatorial chemistry ; Solubility ; Chemical stability ; Aqueous solution ; Cytotoxicity ; Colloid ; X-ray photoelectron spectroscopy ; Nanotechnology ; Materials science ; Organic chemistry ; Chemical engineering ; In vitro ; Physical chemistry ; Biochemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Quantum Dots Synthesis And Properties