jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Cao Thi My Dung | Thuan Thanh Le | S. Turrell | Maurizio Ferrari | Quang Vinh Lam | Thi Thanh Van Tran
Source: Molecules (article, 2021-02-17)
Field: Materials Science — Materials Chemistry

Luminescent Ink Based on Upconversion of NaYF4:Er,Yb@MA Nanoparticles: Environmental Friendly Synthesis and Structural and Spectroscopic Assessment NaYF<sub>4</sub>:Er,Yb upconversion luminescent nanoparticles (UCNPs) were prepared by hydrothermal methods at 180 °C for 24 h. The X-ray diffraction (XRD) and TEM (transmission electron microscopy) images show that the resulting 60 nm UCNPs possess a hexagonal structure. In this work, maleic anhydride (MA) was grafted on the surface of UCNPs to induce hydrophilic properties. The photoluminescence spectra (PL) show upconversion emissions centered around 545 nm and 660 nm under excitation at 980 nm. The luminescent inks, including UCNPs@MA, polyvinyl alcohol (PVA), deionized water (DI), and ethylene glycol (EG), exhibit suitable properties for screen printing, such as high stability, emission intensity, and tunable dynamic viscosity. The printed patterns with a height of 5 mm and a width of 1.5 mm were clearly observed under the irradiation of a 980 nm laser. Our strategy provides a new route for the controlled synthesis of hydrophilic UCNPs, and shows that the UCNPs@MAs have great potential in applications of anti-counterfeiting packing. Materials science ; Luminescence ; Photoluminescence ; Photon upconversion ; Ethylene glycol ; Transmission electron microscopy ; Polyvinyl alcohol ; Nanoparticle ; Chemical engineering ; Nanotechnology ; Photochemistry ; Optoelectronics ; Chemistry ; Composite material Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Glass properties and applications
Authors: Andrea N. L. Batista | Bianca Roberta Peres Angrisani | Maria Emanuelle Lima | Stephanie da Silva | Vitória H. Schettini | Higor A. Chagas | Fernando Martins dos Santos | João M. Batista | Alessandra L. Valverde
Source: Journal of the Brazilian Chemical Society (article, 2021-01-01)
Field: Chemistry — Spectroscopy

Absolute Configuration Reassignment of Natural Products: An Overview of the Last Decade The assignment of absolute configuration (AC) is a crucial step in the structural characterization of natural products, especially for those subjected to biological assays. Methods such as X-ray crystallography, stereocontrolled organic synthesis, nuclear magnetic resonance (NMR), and chiroptical spectroscopies are commonly used to determine the AC of chiral natural compounds. Even with these well-established techniques, however, unambiguous stereochemical assignments of natural products remain a challenge, resulting in an increasing number of structural misassignments being reported every year. Herein, we will present the main techniques that have been used in AC reassignments of natural products over the last 10 years, along with some selected examples. Special attention will be paid to the strengths and weaknesses of each approach. With this, we expect to provide the readers with critical information to help them to choose the appropriate methods for correct AC determinations. Absolute configuration ; Natural (archaeology) ; Characterization (materials science) ; Natural materials ; Chemistry ; Nanotechnology ; Materials science ; Stereochemistry ; Polymer science ; Geography Molecular spectroscopy and chirality ; Metabolomics and Mass Spectrometry Studies ; Analytical Chemistry and Chromatography
Authors: Hendrik Reynders | Indra Van Zundert | Rui Silva | Bram Carlier | Olivier Deschaume | Carmen Bartic | Susana Rocha | Sergey Basov | M. J. Van Bael | Uwe Himmelreich | Thierry Verbiest | Ana Zamora
Source: International Journal of Nanomedicine (article, 2021-12-01)
Field: Materials Science — Biomaterials

Label-Free Iron Oxide Nanoparticles as Multimodal Contrast Agents in Cells Using Multi-Photon and Magnetic Resonance Imaging The obtained results indicated that IONPs could be used for fluorescence label-free bioimaging at multiple wavelengths, which was proven by multiphoton imaging of IONPs internalization in A549 cancer cells. Materials science ; Iron oxide nanoparticles ; Nanoparticle ; Superparamagnetism ; Fluorescence ; Dynamic light scattering ; Nuclear magnetic resonance ; Fluorescence-lifetime imaging microscopy ; Polyethylene glycol ; Spectroscopy ; MRI contrast agent ; Iron oxide ; Nanotechnology ; Analytical Chemistry (journal) ; Chemistry ; Optics ; Magnetic field Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles ; Iron oxide chemistry and applications
Authors: Cameron F. Kenworthy | L. Pjotr Stoevelaar | Andrew J. Alexander | G. Gerini
Source: Scientific Reports (article, 2021-03-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Using the near field optical trapping effect of a dielectric metasurface to improve SERS enhancement for virus detection In this paper, we report the effect of optical trapping on the enhancement factor for Raman spectroscopy, using a dielectric metasurface. It was found that a higher enhancement factor (up to 275%) can be obtained in a substrate immersed in water, where particles are freee to move, compared to a dried substrate, where the particles (radius [Formula: see text] nm, refractive index [Formula: see text]) are fixed on the surface. The highest enhancement is obtained at low concentrations because, this case, the particles are trapped preferentially in the regions of highest electric field (hotspots). For high concentrations, it was observed that the hotspots become saturated with particles and that additional particles are forced to occupy regions of lower field. The dielectric metasurface offers low optical absorption compared to conventional gold substrates. This aspect can be important for temperature-sensitive applications. The method shows potential for applications in crystal nucleation, where high solute supersaturation can be achieved near the high-field regions of the metasurface. The high sensitivity for SERS (surface-enhanced Raman spectroscopy) at low analyte concentrations makes the proposed method highly promising for detection of small biological particles, such as proteins or viruses. Dielectric ; Materials science ; Analytical Chemistry (journal) ; Substrate (aquarium) ; Electric field ; Nanoparticle ; Nucleation ; Raman spectroscopy ; Optics ; Chemistry ; Nanotechnology ; Optoelectronics ; Physics ; Geology ; Chromatography Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Metamaterials and Metasurfaces Applications
Authors: Simon Boothroyd | Lee‐Ping Wang | David L. Mobley | John D. Chodera | Michael R. Shirts
Source: ChemRxiv (preprint, 2021-08-05)
Field: Materials Science — Materials Chemistry

The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation Developing accurate classical force field representations of molecules is key to realizing the full potential of molecular simulations, both as a powerful route to gaining fundamental insight into a broad spectrum of chemical and biological phenomena, and for predicting physicochemical and mechanical properties of substances. The Open Force Field Consortium is an industry-funded open science effort to this end, developing open source tools for rapidly generating new, high-quality small molecule force fields. An integral aspect of this is the parameterization and assessment of force fields against high-quality, condensed phase physical property data, curated from open data sources such the NIST ThermoML Archive, alongside quantum chemical data. The quantity of such experimental data in open data archives alone would require an onerous amount of human and compute resources to both curate and estimate manually, especially when estimations must be made for numerous sets of force field parameters. Here we present an entirely automated, highly scalable framework for evaluating physical properties and their gradients in terms of force field parameters. It is written as a modular and extensible Python framework, which employs an intelligent multiscale estimation approach that allows for the automated estimation of properties from simulation and cached simulation data, and a pluggable API for estimation of new properties. In this study we demonstrate the utility of the framework by benchmarking the OpenFF 1.0.0 small molecule force field, GAFF 1.8 and GAFF 2.1 force fields against a test set of binary density and enthalpy of mixing measurements curated using the frameworks utilities. Further, we demonstrate the framework's utility as part of force field optimization by using it alongside ForceBalance, a framework for systematic force field optimization, to retrain a set of non-bonded van der Waals parameters against a training set of density and enthalpy of vaporization measurements. Force field (fiction) ; Python (programming language) ; Computer science ; Scalability ; NIST ; Benchmarking ; Modular design ; Field (mathematics) ; Computational science ; Artificial intelligence ; Database ; Mathematics Machine Learning in Materials Science ; Chemical Thermodynamics and Molecular Structure ; Phase Equilibria and Thermodynamics
Authors: Victor V. Dyakin | Nuka V. Dyakina-Fagnano | Laura Beth McIntire | Vladimir N. Uversky
Source: International Journal of Molecular Sciences (review, 2021-12-28)
Field: Materials Science — Materials Chemistry

Fundamental Clock of Biological Aging: Convergence of Molecular, Neurodegenerative, Cognitive and Psychiatric Pathways: Non-Equilibrium Thermodynamics Meet Psychology In humans, age-associated degrading changes, widely observed in molecular and cellular processes underly the time-dependent decline in spatial navigation, time perception, cognitive and psychological abilities, and memory. Cross-talk of biological, cognitive, and psychological clocks provides an integrative contribution to healthy and advanced aging. At the molecular level, genome, proteome, and lipidome instability are widely recognized as the primary causal factors in aging. We narrow attention to the roles of protein aging linked to prevalent amino acids chirality, enzymatic and spontaneous (non-enzymatic) post-translational modifications (PTMs <sup>SP</sup>), and non-equilibrium phase transitions. The homochirality of protein synthesis, resulting in the steady-state non-equilibrium condition of protein structure, makes them prone to multiple types of enzymatic and spontaneous PTMs, including racemization and isomerization. Spontaneous racemization leads to the loss of the balanced prevalent chirality. Advanced biological aging related to irreversible PTMs <sup>SP</sup> has been associated with the nontrivial interplay between somatic (molecular aging) and mental (psychological aging) health conditions. Through stress response systems (SRS), the environmental and psychological stressors contribute to the age-associated "collapse" of protein homochirality. The role of prevalent protein chirality and entropy of protein folding in biological aging is mainly overlooked. In a more generalized context, the time-dependent shift from enzymatic to the non-enzymatic transformation of biochirality might represent an important and yet underappreciated hallmark of aging. We provide the experimental arguments in support of the racemization theory of aging. Racemization ; Protein folding ; Psychology ; Chemistry ; Biochemistry Enzyme Structure and Function ; Protein Structure and Dynamics ; Amino Acid Enzymes and Metabolism
Authors: Rida Tajau | Rosiah Rohani | Mohd Sofian Alias | Nurul Huda Mudri | Khairul Azhar Abdul Halim | Mohd Hamzah Harun | Naurah Mat Isa | Rosley Che Ismail | Sharilla Muhammad Faisal | Marina Talib | Muhammad Rawi Mohamed Zin | Izzati Izni Yusoff | Nadiah Khairul Zaman | Iqma Asyila Ilias
Source: Polymers (review, 2021-06-04)
Field: Materials Science — Biomaterials

Emergence of Polymeric Material Utilising Sustainable Radiation Curable Palm Oil-Based Products for Advanced Technology Applications In countries that are rich with oil palm, the use of palm oil to produce bio-based acrylates and polyol can be the most eminent raw materials used for developing new and advanced natural polymeric materials involving radiation technique, like coating resins, nanoparticles, scaffold, nanocomposites, and lithography for different branches of the industry. The presence of hydrocarbon chains, carbon double bonds, and ester bonds in palm oil allows it to open up the possibility of fine-tuning its unique structures in the development of novel materials. Cross-linking, reversible addition-fragmentation chain transfer (RAFT), polymerization, grafting, and degradation are among the radiation mechanisms triggered by gamma, electron beam, ultraviolet, or laser irradiation sources. These radiation techniques are widely used in the development of polymeric materials because they are considered as the most versatile, inexpensive, easy, and effective methods. Therefore, this review summarized and emphasized on several recent studies that have reported on emerging radiation processing technologies for the production of radiation curable palm oil-based polymeric materials with a promising future in certain industries and biomedical applications. This review also discusses the rich potential of biopolymeric materials for advanced technology applications. Materials science ; Raw material ; Nanotechnology ; Palm oil ; Polymer ; Coating ; Composite material ; Environmental science ; Chemistry ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Polymer Nanocomposite Synthesis and Irradiation ; Surface Modification and Superhydrophobicity
Authors: Edurne González | Aitor Barquero | Belén Muñoz-Sánchez | Marı́a Paulis | José R. Leiza
Source: Nanomaterials (article, 2021-03-11)
Field: Materials Science — Biomaterials

Green Electrospinning of Polymer Latexes: A Systematic Study of the Effect of Latex Properties on Fiber Morphology Green electrospinning is a relatively new promising technology in which a polymer (latex) can be spun from an aqueous dispersion with the help of a template polymer. This method is a green, clean and safe technology that is able to spin hydrophobic polymers using water as an electrospinning medium. In this article, a systematic study that investigates the influence of the template polymer molar mass, the total solids content of the initial dispersion and the particle/template ratio is presented. Furthermore, the influence of the surfactant used to stabilize the polymer particles, the surface functionality of the polymer particles and the use of a bimodal particle size distribution on the final fiber morphology is studied for the first time. In green electrospinning, the viscosity of the initial complex blend depends on the amount and molar mass of the template polymer but also on the total solids content of the dispersion to be spun. Thus, both parameters must be carefully taken into account in order to fine-tune the final fiber morphology. Additionally, the particle packing and the surface chemistry of the polymer particles also play an important role in the obtained nanofibers quality. Electrospinning ; Polymer ; Materials science ; Dispersion (optics) ; Nanofiber ; Molar mass ; Fiber ; Chemical engineering ; Particle (ecology) ; Morphology (biology) ; Composite material ; Particle size ; Polymer chemistry Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Polymer composites and self-healing
Authors: Chao Liu | Roberto Félix | Karen Forberich | Xiaoyan Du | Thomas Heumüller | Gebhard J. Matt | Ening Gu | Jonas Wortmann | Yicheng Zhao | Yuanyuan Cao | Yakun He | Lei Ying | Alina Hauser | Marek Oszajca | Benjamin Hartmeier | Michaël Rossier | Norman A. Lüchinger | Yi‐Sheng Liu | Jinghua Guo | Kaiqi Nie | Regan G. Wilks | Julien Bachmann | Marcus Bär | Ning Li | Christoph J. Brabec
Source: Nano Energy (article, 2021-07-27)
Field: Materials Science — Polymers and Plastics

Utilizing the unique charge extraction properties of antimony tin oxide nanoparticles for efficient and stable organic photovoltaics Simultaneously enhancing device performance and longevity, as well as balancing the requirements on cost, scalability, and simplification of processing, is the goal of interface engineering of organic solar cells (OSCs). In our work, we strategically introduce antimony (Sb3+) cations into an efficient and generic n-type SnO2 nanoparticles (NPs) host during the scalable flame spray pyrolysis synthesis. Accordingly, a significant switch of conduction property from an n-type character to a p-type character is observed, with a corresponding shift in the work function (WF) from 4.01 ± 0.02 eV for pristine SnO2 NPs to 5.28 ± 0.02 eV for SnO2 NPs with 20 mol. % Sb content (ATO). Both pristine SnO2 and ATO NPs with fine-tuned optoelectronic properties exhibit remarkable charge carrier extraction properties, excellent UV resistance and photo-stability being compatible with various state-of-the-art OSCs systems. The reliable and scalable pristine SnO2 and ATO NPs processed by doctor-blading in air demand no complex post-treatment. Our work offers a simple but unique approach to accelerate the development of advanced interfacial materials, which could circumvent the major existing interfacial problems in solution-processed OSCs. Materials science ; Antimony ; Nanoparticle ; Organic solar cell ; Tin oxide ; Photovoltaics ; Scalability ; Tin ; Nanotechnology ; Pyrolysis ; Tin dioxide ; Oxide ; Chemical engineering ; Photovoltaic system ; Computer science ; Polymer ; Electrical engineering ; Composite material ; Metallurgy Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Perovskite Materials and Applications
Authors: Xiqian Wang | Luyang Zhao | Chiming Wang | Xuenan Feng | Qing Ma | Gengxiang Yang | Tianyu Wang | Xuehai Yan | Jianzhuang Jiang
Source: Small (article, 2021-11-23)
Field: Materials Science — Biomaterials

Phthalocyanine‐Triggered Helical Dipeptide Nanotubes with Intense Circularly Polarized Luminescence Nanotubes with circularly polarized luminescence (CPL) are attracting much attention due to many potential applications, such as chiroptical materials, displays, and sensing. However, it remains a challenge to change the assemblies of ordinarily molecular building blocks into CPL supramolecular nanotubes. Herein, the regulation of quite common dipeptide (Fmoc-FF) assemblies into unprecedented helical nanotubes exhibiting intense CPL is reported by simply doping a few phthalocyanine (octakis(carboxyl)phthalocyaninato zinc complex (Pc)) molecules. Interestingly, altering the Fmoc-FF/Pc molar ratios over a wide range cannot change the nanotubes structures according to transmission electron microscopy (TEM) and atomic force microscope (AFM) measurements. Although molecular dynamics simulations suggest that the noncovalent interactions between Fmoc-FF and Pc are quite weak, few Pc molecules can still change the secondary structures of a large number of Fmoc-FF assemblies, which hierarchically form helical supramolecular nanotubes with long-range ordered molecular packing, leading to intense CPL signals with large luminescence dissymmetry factor (g<sub>lum</sub> = 0.04). Consequently, the chiral reorganization of Fmoc-FF assemblies is dependent on the coassembly between Pc molecule and Fmoc-FF supramolecular architectures. These results open the possibility for the fine-tuning of helix and supramolecular nanotubes with CPL properties by using a small number of cofactors. Luminescence ; Dipeptide ; Phthalocyanine ; Materials science ; Circular polarization ; Nanotechnology ; Optoelectronics ; Photochemistry ; Chemistry ; Optics ; Peptide ; Physics ; Nuclear magnetic resonance Supramolecular Self-Assembly in Materials ; Synthesis and Properties of Aromatic Compounds ; Polydiacetylene-based materials and applications
Authors: Andrew F May | Jiaqiang Yan | Raphael Hermann | Mao-Hua Du | Michael A McGuire
Source: 2D Materials (article, 2021-10-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tuning the room temperature ferromagnetism in Fe <sub>5</sub> GeTe <sub>2</sub> by arsenic substitution Abstract In order to tune the magnetic properties of the cleavable high-Curie temperature ferromagnet Fe <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mi/> <mml:mrow> <mml:mn>5</mml:mn> <mml:mo>−</mml:mo> <mml:mi>x</mml:mi> </mml:mrow> </mml:msub> </mml:math> GeTe 2 , the effect of increasing the electron count through arsenic substitution has been investigated. Small additions of arsenic (2.5% and 5%) seemingly enhance ferromagnetic order in polycrystalline samples by quenching fluctuations on one of the three magnetic sublattices, whereas larger As concentrations decrease the ferromagnetic Curie temperature ( T C ) and saturation magnetization. This work also describes the growth and characterization of Fe 4.8 AsTe 2 single crystals that are structurally analogous to Fe <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mi/> <mml:mrow> <mml:mn>5</mml:mn> <mml:mo>−</mml:mo> <mml:mi>x</mml:mi> </mml:mrow> </mml:msub> </mml:math> GeTe 2 but with some phase stability complications. Magnetization measurements reveal dominant antiferromagnetic behavior in Fe 4.8 AsTe 2 with a Néel temperature of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mi>T</mml:mi> <mml:mrow> <mml:mrow> <mml:mtext>N</mml:mtext> </mml:mrow> </mml:mrow> </mml:msub> <mml:mo>≈</mml:mo> </mml:math> 42 K. A field-induced spin-flop below T N results in a switch from negative to positive magnetoresistance, with significant hysteresis causing butterfly-shaped resistance loops. In addition to reporting the properties of Fe 4.8 AsTe 2 , this work shows the importance of manipulating the individual magnetic sublattices in Fe <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mi/> <mml:mrow> <mml:mn>5</mml:mn> <mml:mo>−</mml:mo> <mml:mi>x</mml:mi> </mml:mrow> </mml:msub> </mml:math> GeTe 2 and motivates further efforts to control the magnetic properties in related materials by fine tuning of the Fermi energy or crystal chemistry. Ferromagnetism ; Curie temperature ; Antiferromagnetism ; Crystallite ; Magnetization ; Hysteresis ; Magnetic hysteresis ; Saturation (graph theory) ; Quenching (fluorescence) Iron-based superconductors research ; Topological Materials and Phenomena ; Magnetic and transport properties of perovskites and related materials