jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mohamed Seddar Yagoub | M. Adnane
Source: Revista Mexicana de Física (article, 2024-11-01)
Field: Materials Science — Materials Chemistry

Numerical study of P3HT-based hybrid solid-state qantum dot solar cells with CdS quantum dots employing different metal oxides using SCAPS-1D This study presents a comprehensive numerical investigation into solid-state quantum dot solar cells (SSQDSCs) utilizing P3HT poly(3-hexylthiophene) as both a hole transport and absorber layer employing SCAPS-1D simulation software, the research explores the performance of cells composed of FTO (Fluorine-doped Tin Oxide) as the front contact, integrated with different metal oxides (Titanium dioxide (TiO2), zinc oxide (ZnO), and tin dioxide (SnO2), CdS (Cadmium sulfide )quantum dots, P3HT, and Pt (platinum )as the back contact namely Hybrid solar cell. The thickness of each layer is systematically optimized, and the influence of various CdS quantum dots sizes is thoroughly examined. The study also dived into the characterization of interface defects at the P3HT/CdS junction, involving modifications to the electron affinity of P3HT. Additionally, the impact of metal work function variations was also investigated analyzing at each case critical parameters such as open-circuit voltage (VOC), short-circuit current density (JSC), fill factor (FF), power conversion efficiency (PCE) and quantum efficiency. The results demonstrate that optimization of these parameters has the potential to elevate solar cell efficiency to 18%. These simulation findings offer valuable insights for comparative analysis and a deeper understanding of the challenges encountered in experimental research. Quantum dot ; Materials science ; Metal ; Optoelectronics ; Solar cell ; Quantum dot solar cell ; Solid-state ; Nanotechnology ; Chemistry ; Physical chemistry ; Polymer solar cell ; Metallurgy Quantum Dots Synthesis And Properties ; Perovskite Materials and Applications ; Chalcogenide Semiconductor Thin Films
Authors: Chinna Ayya Swamy P | Archana V. Raveendran
Source: ChemistrySelect (article, 2024-04-09)
Field: Materials Science — Materials Chemistry

Triarylborane‐Triphenylamine Based Donor‐Acceptor Fluorophores as pH and Fluoride Sensors We have accomplished the synthesis and characterization of three novel TPA-TAB donor-acceptor conjugate which is capable of dual sensing the pH variations as well as fluoride ions. All the molecules show a turn-on response towards acidic pH, which is facilitated by the presence of donor type NMe2 unit, which are capable of protonation due disruption of photoinduced electron transfer (PET). Three novel triarylborane (TAB)-triphenylamine (TPA)-based fluorophores functionalized with an NMe2 moiety capable of sensing acidic pH variations have been developed. The pH sensing ability relies on the phenomenon of PET. Characterization of synthesized molecules 1–3 was conducted using various analytical techniques, and their photophysical properties were investigated. The TAB-TPA conjugates exhibit solvatochromic fluorescence emission, validating their Donor-Acceptor character and indicating an Intramolecular Charge Transfer (ICT) process. UV-Vis and fluorescence spectroscopic studies revealed that compound 2 exhibits bathochromic shifts and larger Stoke's shift values compared to 1 and 3, attributed to the presence of additional donor groups such as two NMe2 units. pH titrations showed a turn-on fluorescence response towards acidic pH for all molecules, with emission properties remaining unaltered under alkaline pH conditions. The sensing mechanism is attributed to protonation of the −NMe2 unit, disabling existing PET and forming new ICT, leading to enhanced emission for all molecules. Additionally, these conjugates demonstrated recognition of fluoride ions due to the empty p-orbital on the boron center, showing similar sensing ability across all conjugates and selective recognition of fluoride ions without interference from other anions. The authors declare no competing financial interests. The data that support the findings of this study are available from the corresponding author upon reasonable request. Keywords: Triarylborane, Fluoride Sensing, Donor-Acceptor Conjugates, pH Sensing. As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article. Triphenylamine ; Acceptor ; Fluoride ; Photochemistry ; Chemistry ; Inorganic chemistry ; Physics Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry ; Conducting polymers and applications
Authors: Nicole Hauser | Marvin Kai Wenninger | Michael Poulsen | Mads Christian Larsen
Source: Synthesis (article, 2024-10-08)
Field: Chemistry — Organic Chemistry

Recent Progress in the Synthesis and Glycosylation of Rare Sugars Abstract Out of 42 naturally occurring monosaccharides, only seven are abundant in Nature (glucose, galactose, mannose, fructose, xylose, ribose, and l-arabinose), while the others have been classified as ‘rare sugars’. Fungi and bacteria use a wide range of monosaccharides, in contrast to mammals, reflected in their glycosylated metabolites, as well as the cellular machineries that are involved in their sugar metabolism. Recognition of the microbiome’s impact on human health has led to increased interest in microbial glycans, as they often mediate interaction between host and microbes. Efficient access to rare sugars and oligosaccharides is necessary to study their roles in Nature, which can provide new pharmacological leads. Furthermore, it enables the synthesis of bioactive glycosylated natural products and congeners. This short review highlights recent progress in the synthesis and the efficient, site- and stereoselective glycosylation of rare sugars. Finally, it provides a recent example where synthetic access to rare sugars has enabled biochemical studies to better understand and interfere with processes in Nature. 1 Introduction 2 Synthesis of Rare Sugars 2.1 Syntheses from Renewable Feedstock 2.2 De Novo Syntheses 3 Glycosylation 3.1 Catalyst-Controlled Glycosylation 3.2 One-Pot Iterative Oligosaccharide Synthesis in Solution 4 Application in Biochemical Research 5 Conclusion Chemistry ; Glycosylation ; Combinatorial chemistry ; Biochemistry Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Microbial Metabolites in Food Biotechnology
Authors: Renyuan Yang | Longfeng Liao | Yuhuan Xu | Xiao Zhan | Daohai Zhang | Shuhao Qin | Shan Liu
Source: Polymer Composites (article, 2024-12-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

<scp>Fe<sub>3</sub>O<sub>4</sub></scp>‐doped highly electromagnetically shielded <scp>PAN</scp>‐<scp>PVP</scp> composite porous carbon films Abstract With the wide application of modern electronic devices, the problem of electromagnetic pollution is becoming more and more serious, and the demand for efficient electromagnetic shielding materials is becoming more and more urgent. To address this problem, we homogeneously mixed polyacrylonitrile (PAN), polyvinylpyrrolidone (PVP), and triiron tetraoxide (Fe 3 O 4 ) nanoparticles by solution blending, and prepared composite precursor membranes by taking advantage of the magnetic properties and good electromagnetic loss characteristics of Fe 3 O 4 , as well as the high thermal stability and film‐forming properties of PAN and PVP. Subsequently, carbonized PAN‐PVP/ Fe 3 O 4 composite films with different Fe 3 O 4 contents were successfully prepared by carbonization under high temperature inert atmosphere to convert PAN and PVP into carbon materials. It was found that the PAN‐PVP/ Fe 3 O 4 porous carbon film with 3 wt% Fe 3 O 4 addition had a conductivity of 3.99 S·mm −1 at a thickness of 0.42 mm, and an average EMI SE T of 78.9 dB, SE A of 64.8 dB, and SSEt of 1838 dB/(cm 2 ·g −1 ) in the X‐band, which is a typical wave absorbing material and can meet commercial electromagnetic shielding requirements. This work provides new ideas and methods for the research and development of polymer‐based porous carbonized film as electromagnetic shielding materials. Highlights The carbon films with rich porous structure were prepared. Fe 3 O 4 was successfully embedded into the carbon film. Carbon films have an efficient conducting network. Carbon film has excellent electromagnetic shielding performance. The main shielding mode of carbon film is absorption. Materials science ; Carbonization ; Composite number ; Electromagnetic shielding ; Polyvinylpyrrolidone ; Carbon fibers ; Porosity ; Composite material ; Nanoparticle ; Nanocomposite ; Thermal stability ; Chemical engineering ; Polyacrylonitrile ; Polymer ; Nanotechnology ; Polymer chemistry ; Scanning electron microscope Electromagnetic wave absorption materials
Authors: Jing Li | Estelle Léonce | Corentin Coutellier | Céline Boutin | Kévin Chighine | C. Rivron | Anne Davidson | Patrick Berthault
Source: Analytical Chemistry (article, 2024-05-31)
Field: Chemistry — Spectroscopy

Integrated Stopped-Flow Device for the Study of Porous Materials Using Hyperpolarized <sup>129</sup>Xe NMR A simple, low-cost, and efficient device is proposed for the study of porous materials via NMR using small gas probes. Mainly built through additive manufacturing and being equipped with a radiofrequency solenoid microcoil, it only requires tiny quantities of sample and/or gas and is particularly suited for hyperpolarized xenon. The performances of this device have been accessed on a commercial sample of MCM-41 exhibiting multiporosity. Both the delivery mode of hyperpolarized xenon and the stopped-flow system are judged as efficient according to 2D <sup>129</sup>Xe self-diffusion and EXSY experiments. Chemistry ; Porosity ; Flow (mathematics) ; Porous medium ; Isotopes of xenon ; Xenon ; Analytical Chemistry (journal) ; Nuclear magnetic resonance ; Chromatography ; Mechanics ; Organic chemistry Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Physics of Superconductivity and Magnetism
Authors: Esmaeel Moghimi | Iurii Chubak | M. Kaliva | Parvin Kiany | Taihyun Chang | Junyoung Ahn | Nikolaos Patelis | Γεώργιος Σακελλαρίου | S. A. Egorov | Dimitris Vlassopoulos | Christos N. Likos
Source: Physical Review Research (article, 2024-01-22)
Field: Materials Science — Materials Chemistry

Colloidal gelation induced by ring polymers We provide unambiguous experimental evidence that ring polymers are stronger depleting agents in colloidal suspensions than their linear counterparts. We use an intermediate volume fraction (<a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:mrow><a:msub><a:mi>ϕ</a:mi><a:mi mathvariant="normal">c</a:mi></a:msub><a:mo>=</a:mo><a:mn>0.44</a:mn></a:mrow></a:math>) colloidal gel based on the classic poly(methyl methacrylate) (PMMA) hard spheres, in which the polystyrene depletant is either linear or ring of the same molar mass or the same size. We systematically increase the depletant concentration from zero (no attraction) to well above the gelation point and find that in the presence of rings, gels are formed at smaller concentrations and possess a larger storage modulus in comparison to those induced by the linear chains. Consequently, the yield stress is enhanced; however, the yield strain (gel deformability) remains concomitantly unaffected. Our experimental findings are in agreement with theoretical calculations based on effective interaction potentials. Hence, polymer architecture is a powerful entropic tool to tailor the strength of colloidal gels. Published by the American Physical Society 2024 Polymer ; Colloid ; Suspension (topology) ; Colloidal particle ; Ring (chemistry) ; Materials science ; Work (physics) ; Linear polymer ; Chemical engineering ; Polymer science ; Polymer chemistry ; Chemical physics ; Chemistry ; Composite material ; Thermodynamics ; Organic chemistry ; Physics ; Mathematics ; Engineering Material Dynamics and Properties ; Surfactants and Colloidal Systems ; Pickering emulsions and particle stabilization
Authors: Unaiza Iqbal | Mazia Ahmed | Sangeeta Yadav | Pinki Saini
Source: Sustainability in Food and Agriculture (article, 2024-02-17)
Field: Materials Science — Biomaterials

Impact of Modification Techniques on Starch Properties and its Applications in Film Formation Starch-based films have garnered significant attention in the realm of sustainable packaging due to their biodegradability and abundant availability. This review paper delves into the various modification techniques employed to improve the functional properties of films based on starch, including physical, chemical as well as enzymatic methods. By examining the effects of these modifications on compositional changes, mechanical strength and functional properties, the review highlights the advancements that have expanded the applicability of starch-based films in diverse industries. The paper also discusses the potential of these modified films in addressing environmental concerns associated with synthetic polymers, providing a comprehensive overview of current trends and future prospects in starch-based film technology. Starch ; Materials science ; Modified starch ; Polymer science ; Chemical engineering ; Chemistry ; Food science ; Engineering biodegradable polymer synthesis and properties
Authors: Olia Bouzid | Daniel Martínez-Fernández | Miguel Herranz | Nikos Ch. Karayiannis
Source: Polymers (article, 2024-08-15)
Field: Materials Science — Materials Chemistry

Entropy-Driven Crystallization of Hard Colloidal Mixtures of Polymers and Monomers The most trivial example of self-assembly is the entropy-driven crystallization of hard spheres. Past works have established the similarities and differences in the phase behavior of monomers and chains made of hard spheres. Inspired by the difference in the melting points of the pure components, we study, through Monte Carlo simulations, the phase behavior of athermal mixtures composed of fully flexible polymers and individual monomers of uniform size. We analyze how the relative number fraction and the packing density affect crystallization and the established ordered morphologies. As a first result, a more precise determination of the melting point for freely jointed chains of tangent hard spheres is extracted. A synergetic effect is observed in the crystallization leading to synchronous crystallization of the two species. Structural analysis of the resulting ordered morphologies shows perfect mixing and thus no phase separation. Due to the constraints imposed by chain connectivity, the local environment of the individual spheres, as quantified by the Voronoi polyhedron, is systematically more spherical and more symmetric compared to that of spheres belonging to chains. In turn, the local environment of the ordered phase is more symmetric and more spherical compared to that of the initial random packing, demonstrating the entropic origins of the phase transition. In general, increasing the polymer content reduces the degree of crystallinity and increases the melting point to higher volume fractions. According to the present findings, relative concentration is another determining factor in controlling the phase behavior of hard colloidal mixtures based on polymers. Hard spheres ; Crystallization ; Materials science ; Polymer ; Atomic packing factor ; SPHERES ; Crystallization of polymers ; Thermodynamics ; Volume fraction ; Entropy (arrow of time) ; Phase (matter) ; Chemical physics ; Crystallinity ; Crystallography ; Physics ; Chemistry ; Composite material Material Dynamics and Properties ; Phase Equilibria and Thermodynamics ; nanoparticles nucleation surface interactions
Authors: Krisztián Albitz | Sára Tóth | Dániel Csókás | Tibor Soós
Source: Angewandte Chemie International Edition (article, 2024-09-27)
Field: Chemistry — Organic Chemistry

Unlocking Oxetane Potential: Modular Synthetic Platform for the Concise Synthesis of Acyclic Oligo‐Isoprenoids and Terpenoids Terpenes occupy a unique place among the secondary metabolites due to their broad utility and extraordinary structural diversity. Their synthesis via polyene cyclization, either biomimetic or enzymatic, represents the cutting edge of modern synthetic chemistry. However, these endeavors have been inherently tied to the availability of natural and non-natural acyclic polyene starting materials. Herein, we report an oxetane-based platform for the modular construction of oxygenated polyolefins with precise geometric control. This "tail-to head" iterative method leverages the site-selective cross-metathesis of terminal olefins to form an alkylidene oxetane moiety and the regioselective ring opening of alkenyl-oxetanes for chain elongation. In addition, the unique and peculiar propensity of alkylidene oxetane fragment in various reactions was also revealed and exploited for site-selective functionalization, cyclization, and as a protecting group in polyenes. Oxetane ; Polyene ; Moiety ; Chemistry ; Metathesis ; Regioselectivity ; Stereochemistry ; Terpene ; Modular design ; Combinatorial chemistry ; Organic chemistry ; Computer science ; Catalysis ; Programming language Synthetic Organic Chemistry Methods ; Synthesis and Catalytic Reactions ; Chemical Synthesis and Analysis
Authors: Hande Pekbelgin Karaoğlu
Source: ChemistryOpen (article, 2024-01-26)
Field: Materials Science — Materials Chemistry

Effect of Direct Alkyne Substitution on the Photophysical Properties of Two Novel Octasubstituted Zinc Phthalocyanines The synthesis of two novel phthalonitrile derivatives (3-4) bearing ethynylcyclohex-1-ene and ethynylcyclohexane groups and two peripherally octa substituted zinc (II) phthalocyanines (5-6) were prepared. The synthesis of phthalonitrile derivatives was performed with Sonagashira coupling reaction by using palladium-catalyzed. The newly synthesized compounds were characterized by using FT-IR, NMR, mass, and UV-Vis absorption spectroscopy techniques. Aggregation studies of 5 and 6 were performed in various organic solvents and different concentrations in tetrahydrofuran (THF). The photophysical studies of the Pcs were performed in THF to determine the effect of the alkyne groups on the fluorescence of the Pc ring. Substances showing fluorescence properties can be used in practical applications such as to create an image in microscopy. Fluorescence quantum yield (Φ<sub>F</sub>) and fluorescence lifetime (τ<sub>F</sub>) of 5-6 were calculated. The fluorescence quenching studies of 5-6 were performed by adding the different concentrations of 1,4-benzoquinone (BQ) to a constant concentration of the Pcs in THF and it was found that benzoquinone was an effective quencher. The values of the Stern-Volmer constant (K<sub>sv</sub>) and quenching constant (k<sub>q</sub>) of zinc phthalocyanines (5-6) were examined. All obtained results were compared with each other and with unsubstituted zinc Pc compound used as a reference. Alkyne ; Substitution (logic) ; Zinc ; Chemistry ; Combinatorial chemistry ; Photochemistry ; Organic chemistry ; Computer science Porphyrin and Phthalocyanine Chemistry ; Photochromic and Fluorescence Chemistry ; Luminescence and Fluorescent Materials
Authors: О. А. Нуркенов | Saule B. Zhautikova | Аndrei I. Khlebnikov | Ardak K. Syzdykov | С. Д. Фазылов | Т. М. Сейлханов | С. К. Кабиева | Kobylandy M. Turdybekov | Anel Z. Mendibayeva | Gaziza M. Zhumanazarova
Source: Molecules (article, 2024-07-30)
Field: Chemistry — Organic Chemistry

Synthesis and Biological Activity of New Hydrazones Based on N-Aminomorpholine The data on the synthesis of N-aminomorpholine hydrazones are presented. It is shown that the interaction of N-aminomorpholine with functionally substituted benzaldehydes and 4-pyridinaldehyde in isopropyl alcohol leads to the formation of corresponding hydrazones. The structure of the synthesized compounds was studied by <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy methods, including the COSY (<sup>1</sup>H-<sup>1</sup>H), HMQC (<sup>1</sup>H-<sup>13</sup>C) and HMBC (<sup>1</sup>H-<sup>13</sup>C) methodologies. The values of chemical shifts, multiplicity, and integral intensity of <sup>1</sup>H and <sup>13</sup>C signals in one-dimensional NMR spectra were determined. The COSY (<sup>1</sup>H-<sup>1</sup>H), HMQC (<sup>1</sup>H-<sup>13</sup>C), and HMBC (<sup>1</sup>H-<sup>13</sup>C) results revealed homo- and heteronuclear interactions, confirming the structure of the studied compounds. The antiviral, cytotoxic, and antimicrobial activity of some synthesized hydrazones were investigated. It is shown that 2-((morpholinoimino)methyl)benzoic acid has a pronounced viral inhibitory property, comparable in its activity to commercial drugs Tamiflu and Remantadine. A docking study was performed using the influenza virus protein models (1930 Swine H1 Hemagglutinin and Neuraminidase of 1918 H1N1 strain). The potential binding sites that are complementary with 2-((morpholinoimino)methyl)benzoic acid were found. Hydrazone ; Isopropyl ; Isopropyl alcohol ; Chemistry ; Alcohol ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Chemical synthesis and pharmacological studies
Authors: Michaila Akathi Pantelaiou | Dimitrios Vagenas | Evangelos S. Karvelis | Georgios Rotas | Stergios Pispas
Source: Nanomaterials (article, 2024-10-11)
Field: Materials Science — Materials Chemistry

Co-Assembled Nanosystems Exhibiting Intrinsic Fluorescence by Complexation of Amino Terpolymer and Its Quaternized Analog with Aggregation-Induced Emission (AIE) Dye Aggregation-induced emission dyes (AIEs) have gained significant interest due to their unique optical properties. Upon aggregation, AIEs can exhibit remarkable fluorescence enhancement. These systems are ideal candidates for applications in bioimaging, such as image-guided drug delivery or surgery. Encapsulation of AIEs in polymeric nanocarriers can result in biocompatible and efficient nanosystems. Herein, we report the fabrication of novel nanoaggregates formulated by amino terpolymer and tetraphenylethylene (TPE) AIE in aqueous media. Poly(di(ethylene glycol) methyl ether methacrylate-co-2-(dimethylamino)ethylmethacrylate-co-oligoethylene glycol methyl ether methacrylate), P(DEGMA-co-DMAEMA-co-OEGMA) hydrophilic terpolymer was utilized for the complexation of the sodium tetraphenylethylene 4,4',4″,4‴-tetrasulfonate AIE dye. Fluorescence spectroscopy, physicochemical studies, and self-assembly in aqueous and fetal bovine serum media were carried out. The finely dispersed nanoparticles exhibited enhanced fluorescence compared to the pure dye. To investigate the role of tertiary amino groups in the aggregation phenomenon, the polymer was quaternized, and quaternized polymer nanocarriers were fabricated. The increase in fluorescence intensity indicated stronger interaction between the cationic polymer analog and the dye. A stronger interaction between the nanoparticles and fetal bovine serum was observed in the case of the quaternized polymer. Thus, P(DEGMA-co-DMAEMA-co-OEGMA) formulations are better candidates for bioimaging applications than the quaternized ones, presenting both aggregation-induced emission and less interaction with fetal bovine serum. Tetraphenylethylene ; Nanocarriers ; Ethylene glycol ; Methacrylate ; Chemistry ; Copolymer ; Polymer chemistry ; Fluorescence ; Polymer ; Nanoparticle ; Macromonomer ; Aqueous solution ; Drug delivery ; Materials science ; Organic chemistry ; Nanotechnology ; Aggregation-induced emission Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Molecular Sensors and Ion Detection