jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shriparna Mukherjee | David Voneshen | Andrew Ian Duff | Pooja Goddard | Anthony V. Powell | Paz Vaqueiro
Source: Advanced Materials (article, 2023-08-15)
Field: Materials Science — Materials Chemistry

Beyond Rattling: Tetrahedrites as Incipient Ionic Conductors Materials with ultralow thermal conductivity are crucial to many technological applications, including thermoelectric energy harvesting, thermal barrier coatings, and optoelectronics. Liquid-like mobile ions are effective at disrupting phonon propagation, hence suppressing thermal conduction. However, high ionic mobility leads to the degradation of liquid-like thermoelectric materials under operating conditions due to ion migration and metal deposition at the cathode, hindering their practical application. Here, a new type of behavior, incipient ionic conduction, which leads to ultralow thermal conductivity, while overcoming the issues of degradation inherent in liquid-like materials, is identified. Using neutron spectroscopy and molecular dynamics (MD) simulations, it is demonstrated that in tetrahedrite, an established thermoelectric material with a remarkably low thermal conductivity, copper ions, although mobile above 200 K, are predominantly confined to cages within the crystal structure. Hence the undesirable migration of cations to the cathode can be avoided. These findings unveil a new approach for the design of materials with ultralow thermal conductivity, by exploring systems in which incipient ionic conduction may be present. Materials science ; Electrical conductor ; Ionic bonding ; Nanotechnology ; Engineering physics ; Condensed matter physics ; Ion ; Composite material ; Physics Chemical and Physical Properties of Materials
Authors: Maxime Delaey | Seppe Van Bogaert | Ewoud Cosaert | Wout Mommen | Dirk Poelman
Source: Materials (article, 2023-09-29)
Field: Materials Science — Materials Chemistry

Neodymium-Doped Gadolinium Compounds as Infrared Emitters for Multimodal Imaging This study aims to investigate the optical properties of multiple neodymium-doped gadolinium compounds as a means to examine their eligibility as optical probes for fluorescence imaging. GdVO4, GdPO4, GdAlO3, Gd2SiO5 and Gd3Ga5O12 (GGG) samples were synthesized through solid-state reactions with varying neodymium doping levels to compare their optical properties in great detail. The optimal doping concentration was generally found to be approximately 2%. Furthermore, the luminescence lifetime, which is a valuable parameter for time-gated imaging, was determined to range from 276 down to 14 µs for the highest doping concentrations, resulting from energy transfer and migration assisted decay. Neodymium ; Gadolinium ; Doping ; Materials science ; Luminescence ; Fluorescence ; Energy transfer ; Infrared ; Analytical Chemistry (journal) ; Optoelectronics ; Optics ; Chemistry ; Laser ; Molecular physics Luminescence Properties of Advanced Materials ; Solid State Laser Technologies ; Perovskite Materials and Applications
Authors: Zhenwei Ou | Bin Peng | Weibin Chu | Zhe Li | Cheng Wang | Yan Zeng | Hongyi Chen | Qiuyu Wang | Guohua Dong | Yongyi Wu | Ruibin Qiu | Li Ma | Lili Zhang | Xiaoze Liu | Tao Li | Ting Yu | Zhongqiang Hu | Ti Wang | Ming Liu | Hongxing Xu
Source: Advanced Science (article, 2023-05-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Strong Electron‐Phonon Coupling Mediates Carrier Transport in BiFeO<sub>3</sub> The electron-phonon interaction is known as one of the major mechanisms determining electrical and thermal properties. In particular, it alters the carrier transport behaviors and sets fundamental limits to carrier mobility. Establishing how electrons interact with phonons and the resulting impact on the carrier transport property is significant for the development of high-efficiency electronic devices. Here, carrier transport behavior mediated by the electron-phonon coupling in BiFeO<sub>3</sub> epitaxial thin films is directly observed. Acoustic phonons are generated by the inverse piezoelectric effect and coupled with photocarriers. Via the electron-phonon coupling, doughnut shape carrier distribution has been observed due to the coupling between hot carriers and phonons. The hot carrier quasi-ballistic transport length can reach 340 nm within 1 ps. The results suggest an effective approach to investigating the effects of electron-phonon interactions with temporal and spatial resolutions, which is of great importance for designing and improving electronic devices. Phonon ; Condensed matter physics ; Coupling (piping) ; Electron ; Electron mobility ; Materials science ; Ballistic conduction ; Electron transport chain ; Optoelectronics ; Physics ; Chemistry Multiferroics and related materials ; Advanced Condensed Matter Physics ; Magnetic and transport properties of perovskites and related materials
Authors: Songrui Hou | Richard B. Wilson | Chen Li
Source: Materials Today Physics (article, 2023-02-09)
Field: Materials Science — Materials Chemistry

Response of vibrational properties and thermal conductivity of perovskites to pressure We study the response of SrTiO3 and KTaO3's vibrational properties and thermal conductivity Λ to pressurization. Our goal is to improve the understanding of the relationship between crystal structure, vibrational dynamics, and thermal conductivity in perovskites. We measure the thermal conductivity of SrTiO3 and KTaO3 up to 28 GPa by time-domain thermoreflectance. We also perform Raman scattering and stimulated Brillouin scattering measurements of SrTiO3 and KTaO3 to characterize changes in vibrational dynamics with pressure. The thermal conductivity of SrTiO3 increases under pressure with a slope comparable to that of other perovskites whose thermal conductivity has been measured versus pressure. Alternatively, the thermal conductivity of KTaO3 has a stronger pressure dependence than that of other materials with similar crystal structure. We correlate pressure-induced changes in Raman and Brillouin spectra with pressure-induced changes in thermal conductivity. We show that pressure-induced changes in phonon lifetimes dominate the pressure dependence of thermal conductivity. This study provides benchmark knowledge of why Λ depends on pressure and improves understanding of structure/thermal-property relationships. Thermal conductivity ; Materials science ; Raman spectroscopy ; Phonon ; Brillouin scattering ; Brillouin zone ; Condensed matter physics ; Crystal (programming language) ; Thermal ; Thermodynamics ; Optics ; Composite material ; Laser ; Physics Ferroelectric and Piezoelectric Materials ; Thermal properties of materials ; Thermal Expansion and Ionic Conductivity
Authors: Karolina Wanat | Rojek Agata | Elżbieta Brzezińska
Source: Cells (article, 2023-01-27)
Field: Chemistry — Spectroscopy

Computational Approach to Drug Penetration across the Blood-Brain and Blood-Milk Barrier Using Chromatographic Descriptors Drug penetration through biological barriers is an important aspect of pharmacokinetics. Although the structure of the blood-brain and blood-milk barriers is different, a connection can be found in the literature between drugs entering the central nervous system (CNS) and breast milk. This study was created to reveal such a relationship with the use of statistical modelling. The basic physicochemical properties of 37 active pharmaceutical compounds (APIs) and their chromatographic retention data (TLC and HPLC) were incorporated into calculations as molecular descriptors (MDs). Chromatography was performed in a thin layer format (TLC), where the plates were impregnated with bovine serum albumin to mimic plasma protein binding. Two columns were used in high performance liquid chromatography (HPLC): one with immobilized human serum albumin (HSA), and the other containing an immobilized artificial membrane (IAM). Statistical methods including multiple linear regression (MLR), cluster analysis (CA) and random forest regression (RF) were performed with satisfactory results: the MLR model explains 83% of the independent variable variability related to CNS bioavailability; while the RF model explains up to 87%. In both cases, the parameter related to breast milk penetration was included in the created models. A significant share of reversed-phase TLC retention values was also noticed in the RF model. Chromatography ; Chemistry ; Pharmacokinetics ; High-performance liquid chromatography ; Bovine serum albumin ; Penetration (warfare) ; Albumin ; Breast milk ; Bioavailability ; Human breast milk ; Serum albumin ; Blood–brain barrier ; Central nervous system ; Pharmacology ; Medicine ; Internal medicine ; Biochemistry ; Mathematics Analytical Chemistry and Chromatography ; Drug Transport and Resistance Mechanisms ; Drug Solubulity and Delivery Systems
Authors: Atsushi Okazawa | Naoki Sanada | Satoshi Takahashi | Hirofumi Sato | Shûichi Hiraoka
Source: Communications Chemistry (article, 2023-11-15)
Field: Materials Science — Materials Chemistry

Pathway selection in the self-assembly of Rh4L4 coordination squares under kinetic control Pathway selection principles in reversible reaction networks such as molecular self-assembly have not been established yet, because achieving kinetic control in reversible reaction networks is more complicated than in irreversible ones. In this study, we discovered that coordination squares consisting of cis-protected dinuclear rhodium(II) corner complexes and linear ditopic ligands are assembled under kinetic control, perfectly preventing the corresponding triangles, by modulating their energy landscapes with a weak monotopic carboxylate ligand (2,6-dichlorobenzoate: dcb<sup>-</sup>) as the leaving ligand. Experimental and numerical approaches revealed the self-assembly pathway where the cyclization step to form the triangular complex is blocked by dcb<sup>-</sup>. It was also found that one of the molecular squares assembled into a dimeric structure owing to the solvophobic effect, which was characterized by nuclear magnetic resonance spectroscopy and single-crystal X-ray analysis. Ligand (biochemistry) ; Kinetic energy ; Chemistry ; Solvophobic ; Carboxylate ; Self-assembly ; Kinetic control ; Crystallography ; Stereochemistry ; Molecule ; Catalysis ; Physics ; Organic chemistry ; Receptor Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Keisuke Tomohara | Juthamart Maneenet | Nao Ohashi | Takeru Nose | Rintaro Fujii | Min Jo Kim | Sijia Sun | Suresh Awale
Source: Biological and Pharmaceutical Bulletin (article, 2023-09-30)
Field: Chemistry — Organic Chemistry

Ugi Adducts as Novel Anti-austerity Agents against PANC-1 Human Pancreatic Cancer Cell Line: A Rapid Synthetic Approach Pancreatic cancer cells have an inherent tolerance to withstand nutrition starvation, allowing them to survive in hypovascular tumor microenvironments that lack of sufficient nutrients and oxygen. Developing anti-cancer agents that target this tolerance to nutritional starvation is a promising anti-austerity strategy for eradicating pancreatic cancer cells in their microenvironment. In this study, we employed a chemical biology approach using the Ugi reaction to rapidly synthesize new anti-austerity agents and evaluate their structure-activity relationships. Out of seventeen Ugi adducts tested, Ugi adduct 11 exhibited the strongest anti-austerity activity, showing preferential cytotoxicity against PANC-1 pancreatic cancer cells with a PC<sub>50</sub> value of 0.5 µM. Further biological investigation of Ugi adduct 11 revealed a dramatic alteration of cellular morphology, leading to PANC-1 cell death within 24 h under nutrient-deprived conditions. Furthermore, the R absolute configuration of 11 was found to significantly contribute to the preferential anti-austerity ability toward PANC-1, with a PC<sub>50</sub> value of 0.2 µM. Mechanistically, Ugi adduct (R)-11 was found to inhibit the phosphatidylinositol 3-kinase (PI3K)/protein kinase B (Akt)/mammalian target of rapamycin (mTOR) signaling pathway preferentially under nutrition starvation conditions. Consequently, Ugi-adduct (R)-11 could be a promising candidate for drug development targeting pancreatic cancer based on the anti-austerity strategy. Our study also demonstrated that the Ugi reaction-based chemical engineering of natural product extracts can be used as a rapid method for discovering novel anti-austerity agents for combating pancreatic cancer. Austerity ; Pancreatic cancer ; Cell culture ; Cancer research ; Adduct ; Cancer ; Combinatorial chemistry ; Computational biology ; Chemistry ; Biology ; Internal medicine ; Medicine ; Political science ; Genetics Synthesis and biological activity ; Synthesis of Organic Compounds ; Multicomponent Synthesis of Heterocycles
Authors: Faust Seculi | Francesc X. Espinach | Fernando Julián | Marc Delgado‐Aguilar | Pere Mutjé | Quim Tarrés
Source: Polymers (article, 2023-06-15)
Field: Materials Science — Polymers and Plastics

Evaluation of the Interface Strength in the Abaca-Fiber-Reinforced Bio-Polyethylene Composites Bio-based polymers, with any of their constituents based on nonrenewable sources, can answer the demands of society and regulations regarding minimizing the environmental impact. The more similar such biocomposites are to oil-based composites, the easier the transition, especially for companies that do not like the uncertainty. A BioPE matrix, with a structure similar to that of a high-density polyethylene (HDPE), was used to obtain abaca-fiber-reinforced composites. The tensile properties of these composites are displayed and compared with commercial glass-fiber-reinforced HDPE. Since the strength of the interface between the reinforcements and the matrix is responsible for the exploitation of the strengthening abilities of the reinforcements, several micromechanical models were used to obtain an estimation of the strength of the interface and the intrinsic tensile strength of the reinforcements. Biocomposites require the use of a coupling agent to strengthen their interface, and once an 8 wt.% of such coupling agent was added to the composites, these materials returned tensile properties in line with commercial glass-fiber-reinforced HDPE composites. Materials science ; High-density polyethylene ; Composite material ; Ultimate tensile strength ; Polyethylene ; Natural fiber ; Fiber ; Coupling (piping) ; Izod impact strength test Natural Fiber Reinforced Composites ; Nanocomposite Films for Food Packaging ; Mechanical Engineering and Vibrations Research
Authors: Nicolai A. Aksenov | Nikolai A. Arutiunov | Igor A. Kurenkov | Vladimir V. Malyuga | Дмитрий А. Аксенов | Daria S. Momotova | Anna M. Zatsepilina | Elizaveta A. Chukanova | Alexander V. Leontiev | А. В. Аксенов
Source: Molecules (article, 2023-04-23)
Field: Chemistry — Organic Chemistry

A Two-Step Synthesis of Unprotected 3-Aminoindoles via Post Functionalization with Nitrostyrene A novel, low-cost method for the preparation of not easily accessible free 3-aminoindoles has been developed. This approach is based on a well-established reaction between indoles and nitrostyrene in the presence of phosphorous acid, which results in the formation of 4'-phenyl-4'H-spiro[indole-3,5'-isoxazoles]. The latter could be transformed to corresponding aminated indoles by reaction with hydrazine hydrate in good or excellent yields upon microwave-assisted heating. Hydrazine (antidepressant) ; Surface modification ; Hydrate ; Chemistry ; Combinatorial chemistry ; Indole test ; Michael reaction ; Reaction conditions ; Organic chemistry ; Catalysis ; Chromatography Synthesis and Biological Evaluation ; Synthesis and bioactivity of alkaloids ; Synthesis and biological activity
Authors: Zeyu Wang | Xinran Song | Hui Huang | Meiqi Chang | Yu Chen
Source: MedComm – Biomaterials and Applications (article, 2023-09-01)
Field: Materials Science — Materials Chemistry

Enzyodynamic therapy at nanoscale Abstract Artificial enzymes featuring the desirable catalytic activity built on nanomaterials are known as nanozymes. Compared with the natural counterparts, nanozymes have demonstrated distinct characteristics including cost‐effectiveness, ease of preparation, high stability, and excellent recycling efficiency. With the rapid innovation of nanoscience and technology, a growing number of nanozymes have been deeply applied in disease prevention, diagnosis, and treatment. In addition, a multimodal platform for effectively interacting with complicated biologic settings has also been achieved by the inherent nanomaterial and dynamic features of nanozymes, which goes beyond simply serving as an enzyme substitute. In this review, we systematically discuss and highlight the classification and catalytic mechanism of nanozymes, regulation of nanozyme activity as well as the research progresses of nanozyme‐enabled/augmented enzyodynamic therapy in treating cancer based on producing and eliminating reactive oxygen species, bacterial infection, inflammation, neurodegeneration, and radiation‐induced tissue damage. Furthermore, the current challenges and future development direction of nanozymes in enzyodynamic disease therapy have been outlined and outlooked. It is highly anticipated that this review will be of guiding significance for better understanding the physiochemical properties and biological effect of nanozymes and the corresponding emerging enzyodynamic disease therapeutics. Nanotechnology ; Computer science ; Cancer therapy ; Biochemical engineering ; Materials science ; Cancer ; Medicine ; Engineering Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Nazli Farajzadeh | H. Yasemin Yenilmez | Göknur Yaşa Atmaca | ALİ ERDOĞMUŞ | Zehra Altuntaş Bayır
Source: TURKISH JOURNAL OF CHEMISTRY (article, 2023-10-31)
Field: Materials Science — Materials Chemistry

Sonophotochemical and photochemical efficiency of thiazole-containing metal phthalocyanines and their gold nanoconjugates This study presents the synthesis of some metal {M = Zn(II), Lu(III), Si(IV)} phthalocyanines bearing chlorine and 2-(4-methylthiazol-5-yl) ethoxy groups at peripheral or axial positions. The newly synthesized metal phthalocyanines were characterized by applying FT-IR, <sup>1</sup>H NMR, mass, and UV-Vis spectroscopic approaches. Additionally, the surface of gold nanoparticles was modified with zinc(II) and silicon(IV) phthalocyanines. The resultant nanoconjugates were characterized using TEM images. Moreover, the effect of metal ions and position of substituent, and gold nanoparticles on the photochemical and sonophotochemical properties of the studied phthalocyanines was investigated. The highest singlet oxygen quantum yield was obtained for the lutetium phthalocyanine by applying photochemical and sonophotochemical methods. However, the linkage of the zinc(II) and silicon(IV) phthalocyanines to the surface of gold nanoparticles improved significantly their singlet oxygen generation capacities. Chemistry ; Phthalocyanine ; Singlet oxygen ; Photochemistry ; Lutetium ; Metal ; Zinc ; Thiazole ; Colloidal gold ; Nanoparticle ; Porphyrin ; Metal ions in aqueous solution ; Quantum yield ; Substituent ; Inorganic chemistry ; Fluorescence ; Oxygen ; Nanotechnology ; Organic chemistry ; Materials science Porphyrin and Phthalocyanine Chemistry ; Electrochemical Analysis and Applications ; Photoacoustic and Ultrasonic Imaging
Authors: Alexa Guglielmelli | Giovanna Palermo | Giuseppe Strangi
Source: MRS Communications (article, 2023-08-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Unveiling chirality: Exploring nature’s blueprint for engineering plasmonic materials Chirality, the property of asymmetry, is of great importance in biological and physical phenomena. This prospective offers an overview of the emerging field of chiral bioinspired plasmonics and metamaterials, aiming to uncover nature’s blueprint for engineering nanostructured materials. These materials possess unique chiral structures, resulting in fascinating optical properties and finding applications in sensing, photonics, and catalysis. The first part of the prospective focuses on the design and fabrication of chiral metamaterials that mimic intricate structures found in biological systems. By employing self-assembly and nanofabrication techniques, researchers have achieved remarkable control over the response to light, opening up new avenues for manipulating light and controlling polarization. Chiral metamaterials hold significant promise for sensing applications, as they can selectively interact with chiral molecules, allowing for highly sensitive detection and identification. The second part delves into the field of plasmonic nanostructures, which mediate enantioselective recognition through optical chirality enhancement. Plasmonic nanostructures, capable of confining and manipulating light at the nanoscale, offer a platform for amplifying and controlling chirality-related phenomena. Integrating plasmonic nanostructures with chiral molecules presents unprecedented opportunities for chiral sensing, enantioselective catalysis, and optoelectronic devices. By combining the principles of chiral bioinspired plasmonics and metamaterials, researchers are poised to unlock new frontiers in designing and engineering nanostructured materials with tailored chiroptical properties. Metamaterial ; Nanotechnology ; Plasmon ; Materials science ; Chirality (physics) ; Photonics ; Blueprint ; Nanostructure ; Optoelectronics ; Physics ; Chiral anomaly ; Engineering Metamaterials and Metasurfaces Applications ; Polydiacetylene-based materials and applications ; Supramolecular Self-Assembly in Materials
Authors: Helena Grantham | Robert J. Lee | Grzegorz M. Wardas | Jai-Ram Mistry | M.R.J. Elsegood | Iain A. Wright | Gareth J. Pritchard | Marc C. Kimber
Source: The Journal of Organic Chemistry (article, 2023-12-25)
Field: Chemistry — Organic Chemistry

Transition-Metal-Free Continuous-Flow Synthesis of 2,5-Diaryl Furans: Access to Medicinal Building Blocks and Optoelectronic Materials The direct transformation of 1,3-dienes into valuable 2,5-diarylfurans using transition-metal-free conditions is presented. By employing a simple oxidation─dehydration sequence on readily accessible 1,3-dienes, important 2,5-diarylfuran building blocks frequently used in medicinal and material chemistry are prepared. The oxidation step is realized using singlet oxygen, and the intermediate endoperoxide is dehydrated under metal-free conditions and at ambient temperature using the Appel reagent. Notably, this sequence can be streamlined into continuous flow, thereby eliminating the isolation of the intermediate, often unstable endoperoxide. This leads to a significant improvement in isolated yields (ca. 27% average increase) of the 2,5-diarylfurans while also increasing safety and reducing waste. Our transition-metal-free synthetic approach to 2,5-diarylfurans delivers several important furan building blocks used commonly in medicinal chemistry and as optoelectronic materials, including short-chain linearly conjugated furan oligomers. Consequently, we also complete a short study of the optical and electrochemical properties of a selection of these novel materials. Furan ; Reagent ; Transition metal ; Singlet oxygen ; Combinatorial chemistry ; Chemistry ; Continuous flow ; Conjugated system ; Sequence (biology) ; Materials science ; Nanotechnology ; Organic chemistry ; Oxygen ; Polymer ; Catalysis ; Biochemical engineering Oxidative Organic Chemistry Reactions ; Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions