jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aleena Raju | Debasis Samanta | Kannapiran Rajendrakumar
Source: ChemistrySelect (review, 2023-05-02)
Field: Materials Science — Surfaces, Coatings and Films

A Review of Recent Advances in the Development of Superhydrophobicity over Various Substrate Surfaces Using Polymers Abstract Owing to its hydrophobic nature, polymers are more commonly employed to impart superhydrophobicity over different surfaces. This review gives a brief account on the theories behind superhydrophobicity and techniques employed to develop superhydrophobic coatings over metal, fabrics, papers, sponges, foam, glass, wood, mesh, concrete and ceramic surfaces. Fine‐tuning of superhydrophobic polymeric surfaces is much required to enhance corrosion control, oil‐water separation, self‐cleaning, drag reduction, anti‐microbial, anti‐bio‐fouling, anti‐icing and desalination properties. Methodology and current developments in the designing such superhydrophobic polymeric surfaces are highlighted. To conclude, the challenges to be addressed by the scientific world to solve the problems associated with mass production, stability and durability of the coatings, development of hierarchical micro‐nanostructures are detailed. Materials science ; Nanotechnology ; Durability ; Fouling ; Ceramic ; Substrate (aquarium) ; Polymer ; Wetting ; Composite material ; Chemistry Surface Modification and Superhydrophobicity ; Adhesion, Friction, and Surface Interactions ; Advanced Sensor and Energy Harvesting Materials
Authors: Marcel S. Claro | Juan P. Martínez‐Pastor | Alejandro Molina‐Sánchez | Khalil El Hajraoui | Justyna Grzonka | Hamid Pashaei Adl | David Fuertes Marrón | Paulo J. S. G. Ferreira | Олександр Бондарчук | Sascha Sadewasser
Source: Advanced Functional Materials (article, 2023-01-20)
Field: Materials Science — Materials Chemistry

Van der Waals Heteroepitaxy of GaSe and InSe, Quantum Wells, and Superlattices Abstract Bandgap engineering and quantum confinement in semiconductor heterostructures provide the means to fine‐tune material response to electromagnetic fields and light in a wide range of the spectrum. Nonetheless, forming semiconductor heterostructures on lattice‐mismatched substrates is a challenge for several decades, leading to restrictions for device integration and the lack of efficient devices in important wavelength bands. Here, it is shown that the van der Waals epitaxy of 2D GaSe and InSe heterostructures occur on substrates with substantially different lattice parameters, namely silicon and sapphire. The GaSe/InSe heteroepitaxy is applied in the growth of quantum wells and superlattices presenting photoluminescence and absorption related to interband transitions. Heterojunction ; Materials science ; Superlattice ; Optoelectronics ; van der Waals force ; Semiconductor ; Sapphire ; Photoluminescence ; Quantum well ; Wafer ; Photodetector ; Band offset ; Nanotechnology ; Band gap ; Optics ; Physics ; Laser 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Jinlin Bao | Guili Liu | Feng Li | Lü Yang | Zhonghua Yang | Guoying Zhang
Source: Chemical Physics (article, 2023-12-12)
Field: Materials Science — Materials Chemistry

Characterization of electronic structure, magnetism, and electric field manipulation in non-metal doped monolayer 1T-HfS2 Dopant ; Magnetism ; Monolayer ; Doping ; Chemistry ; Condensed matter physics ; Density functional theory ; Fermi level ; Electronic structure ; Band gap ; Chemical physics ; Computational chemistry ; Electron ; Physics ; Quantum mechanics 2D Materials and Applications ; MXene and MAX Phase Materials ; Perovskite Materials and Applications
Authors: Jonathan T. Villada | Gideon A. Lyngdoh | Rakesh Paswan | Bolaji Oladipo | Sumanta Das
Source: Materials & Design (article, 2023-07-10)
Field: Materials Science — Polymers and Plastics

Evaluating the adhesion response of acrylonitrile-butadiene-styrene (ABS)/thermoplastic polyurethane (TPU) fused interface using multiscale simulation and experiments This paper implements reactive forcefield molecular dynamics (MD) simulation to evaluate the mechanical performance of the fusion bond line formed between acrylonitrile butadiene styrene (ABS), and thermoplastic polyurethane (TPU). The simulated interfacial adhesion responses, as obtained from MD simulation, are further implemented as the interfacial properties between ABS and TPU in an upscaled cohesive zone-based finite element analysis (FEA) model for macroscopic response evaluation. Such upscaling enables fair comparison of the simulated macroscopic stress-strain response with experimental results obtained for 3D printed ABS/TPU hybrid samples with a fusion-bonded interface. Overall, the stress-strain response predicted from a FEA-based model shows a good correlation with the experimental data signifying good predictive efficacy of the simulation approach. Thus, by interactively linking the molecular structures of the polymers and the processing parameters with the macroscale interfacial adhesion response of the fusion bond line, the experimentally validated comprehensive approach presented in this paper paves the way for atomistic engineering of the molecular structures as well as efficient fine tuning of processing parameters to meet desired macro-scale performance needs besides enabling exploration of the mechanisms and atomistic origins of the interfacial damage at the fused bond line. Materials science ; Thermoplastic polyurethane ; Acrylonitrile butadiene styrene ; Composite material ; Molecular dynamics ; Thermoplastic ; Fusion ; Stress (linguistics) ; Finite element method ; Adhesion ; Polymer ; Polyurethane ; Structural engineering ; Elastomer ; Computational chemistry Polymer crystallization and properties ; Mechanical Behavior of Composites ; Fiber-reinforced polymer composites
Authors: Bing‐Yin Shi | Cheng‐Bao Yao | Hongyu Li | Hong‐Xu Cao | Xin‐Yu Zheng | Yu Liu | Haitao Yin
Source: ACS Applied Nano Materials (article, 2023-02-08)
Field: Materials Science — Materials Chemistry

Engineering the Interface of Cu/MoS<sub>2</sub> Nanostructures for Improved Charge Transfer for Applications as PEC Anode Materials Electronic structures of metal and semiconductor composites play a crucial role in photoelectric conversion. To obtain a fast-response photoelectrochemical (PEC) anode, its orbital regulation is a challenge. Herein, the occupancy state of the d orbitals of Mo is adjusted to achieve high-efficiency photoelectric conversion by adjusting the quantity of Cu by magnetron sputtering deposited in Cu/MoS2 composites. Characterization results indicate that the SEM morphology of MoS2 changes distinctly. Meanwhile, the (111) and (200) diffraction peaks and 0 and 2+ valence states of Cu appeared in XRD and XPS, respectively, confirming the successful synthesis of Cu/MoS2. The prior band shift at the heterojunction causes efficient separation of photogenerated charge carriers and the shift of the position of Mo 3d to higher binding energies, which results in weaker intrinsic luminescence at 810 nm in the PL spectrum and smaller charge transfer resistance in the electrochemical impedance spectroscopy spectra, confirming the high PEC performance of the Cu/MoS2 composites. Meanwhile, the density functional theory calculations reveal that the energy of the d orbital of Mo in MoS2 decreases, which is helpful to accept electrons in Cu 3d. The Mo d track-occupancy introduced through the strong interplay between the most desirable combination of MoS2 and Cu will be accountable for such record-high performance. Therefore, this study makes a strong case for fine-tuning the electronic structures of PEC anode materials. Heterojunction ; Materials science ; X-ray photoelectron spectroscopy ; Anode ; Semiconductor ; Photoelectric effect ; Optoelectronics ; Analytical Chemistry (journal) ; Electrode ; Chemical engineering ; Chemistry ; Physical chemistry 2D Materials and Applications ; Advanced Photocatalysis Techniques ; MXene and MAX Phase Materials
Authors: Nan Zhang | Lu Liu | Haixia Chang | Ke Liu | Taihong Liu | Liping Ding | Yu Fang
Source: The Journal of Physical Chemistry Letters (article, 2023-08-10)
Field: Chemistry — Physical and Theoretical Chemistry

Tunable Non-Kasha Behaviors and Excited-State Dynamics of Quadrupolar Squaraine Aggregates Versatile coupling theories have been developed for rationalizing unusual aggregation phenomena of multipolar chromophores. Here, diverse excitonic couplings of a quadrupolar squaraine dye protonated by trifluoroacetic acid could be achieved and tuned unprecedentedly in different solvation media. Subtle changes of the solvent and ion pair influenced the aggregation of the donor–acceptor–donor (D–A–D)-type SQC6 and led to significant variations in optical properties. In contrast to conventional H/J aggregates, strong spectroscopic evidence of nonfluorescent and red-shifted hJ aggregation was obtained. Assumptions of the excitonic interplay with variable strength stabilized by the synergic contributions of π–π stacking and electronic interaction were addressed. Comparative excited-state dynamics in the aggregates clarified the distinctive excitonic coupling of adjacent quadrupolar molecules and the nature of the excited state beyond the dimers. Meanwhile, dominant two-photon absorption transitions could be elucidated by a resonance-enhanced mechanism. The present unusual molecular interplay provides a strategy to fine tune the optical properties of multipolar aggregates. Chromophore ; Excited state ; Chemical physics ; Chemistry ; Solvation ; Exciton ; Stacking ; Protonation ; J-aggregate ; Photochemistry ; Acceptor ; Coupling (piping) ; Absorption (acoustics) ; Molecule ; Ion ; Materials science ; Atomic physics ; Physics ; Condensed matter physics ; Optics Photochemistry and Electron Transfer Studies ; Photochromic and Fluorescence Chemistry ; Spectroscopy and Quantum Chemical Studies
Authors: Watsapon Yimkaew | Rakchart Traiphol | Nisanart Traiphol
Source: Journal of Industrial and Engineering Chemistry (article, 2023-09-13)
Field: Chemistry — Organic Chemistry

Polydiacetylene/Zn2+/ZnO nanocomposites for colorimetric detection of cationic surfactants: Effects of ZnO ratios, solvents, and stimuli structures Cationic polymerization ; Alkyl ; Nanocomposite ; Chemistry ; Chemical engineering ; Polydiacetylenes ; Materials science ; Organic chemistry ; Polymer ; Nanotechnology ; Monomer Polydiacetylene-based materials and applications ; Ocular Surface and Contact Lens ; Luminescence and Fluorescent Materials
Authors: Jia Liu | Feng Luo | Song Liu | Xiaodun Deng | Xiyuan Wei | Zhimin Li | Hongliang Du
Source: Ceramics International (article, 2023-12-05)
Field: Materials Science — Materials Chemistry

Achieving large strain and excellent temperature stability in PT-PZ-LST piezoelectric ceramics Materials science ; Piezoelectricity ; Ceramic ; Strain (injury) ; Composite material ; Tetragonal crystal system ; Atmospheric temperature range ; Ternary operation ; Thermodynamics ; Crystallography ; Crystal structure ; Computer science Ferroelectric and Piezoelectric Materials ; Numerical methods in engineering ; Dielectric materials and actuators
Authors: Suman Dey | Smruti Medha Mishra | Abhijit Roy | Anuradha Roy | Dulal Senapati | Biswarup Satpati
Source: ACS Applied Nano Materials (article, 2023-08-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multiple Gold Nanoparticle Cores within a Single SiO<sub>2</sub> Shell for Preservable Solid-State Surface-Enhanced Raman Scattering and Catalytic Sensing Metal@dielectric core@shell nanoparticles (NPs) have attracted significant attention due to their multifunctional properties and vast applications in different fields of catalysis, photonics, sensing, nanomedicine, etc. However, there is a dearth of reports about the synthesis of controlled aggregation of gold cores without using any cross-linkers and the effects of the presence of multiple metallic cores in one shell, particularly for surface-enhanced Raman scattering (SERS) and electrochemical sensing. Nanoaggregates, N ≥ 2 (where N is the number of nanoparticles in aggregation), can effectively be used for fine-tuning plasmon wavelength, whereas collective encapsulation of number-selected nanoaggregates by functionalized SiO2 generates multiple capacitors which in turn enhance the field at the nanojunctions and nanogaps for improved SERS and catalytic sensing activity. We successfully prepared controlled AuNP aggregation, passivated them by the SiO2 outer layer to make them suitable for preservation in the solid state and functionalization by 3-aminopropyl trimethoxysilane (APTMS), and separated the nanoaggregates based on the aggregation size (individual nanoaggregates having 2 to 100 nanoparticles in each). The thickness of the silica shell was engineered in such a way that shell thickness does not make any hindrance in optical measurements, and the effect of multiple nanoparticle cores on the surface plasmon resonance and SERS can be understood properly and also allows external molecules to reach active gold nanoparticle surface for electrocatalytic activity. Functionalization allows individual encapsulations to further form multi-junction capacitors by bridging them through a positively charged dye molecule, here Rhodamine 6G (Rh6G). By using these multiple gold nanoparticle cores within a single silica shell (multi-Au@SiO2 core@shell nanoparticles) with improved SERS and electrocatalytic activity, we have also successfully ultrasensed (0.003 μA·μM–1·cm–2) glucose in a nonenzymatic electrochemical pathway. Nanoparticle ; Materials science ; Surface modification ; Rhodamine 6G ; Nanotechnology ; Raman scattering ; Colloidal gold ; Surface plasmon resonance ; Plasmon ; Raman spectroscopy ; Molecule ; Chemical engineering ; Optoelectronics ; Chemistry ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Electrochemical Analysis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Dimitry Grebenyuk | Maria D. Shaulskaya | Artem Shevchenko | Mirijam Zobel | М. А. Тедеева | Alexander L. Kustov | Ilia I. Sadykov | Dmitry Tsymbarenko
Source: ACS Omega (article, 2023-12-07)
Field: Chemistry — Inorganic Chemistry

Tuning the Cerium-Based Metal–Organic Framework Formation by Template Effect and Precursor Selection The novel metal-organic framework [(CH<sub>3</sub>)<sub>2</sub>NH<sub>2</sub>]<sub>2</sub>[Ce<sub>2</sub>(bdc)<sub>4</sub>(DMF)<sub>2</sub>]·2H<sub>2</sub>O (<b>Ce-MOF</b>, H<sub>2</sub>bdc-terephthalic acid, DMF-<i>N</i>,<i>N</i>-dimethylformamide) was synthesized by a simple solvothermal method. <b>Ce-MOF</b> has 3D connectivity of <b>bcu</b> type with a dinuclear fragment connected with eight neighbors, while three types of guest species are residing in its pores: water, DMF, and dimethylammonium cations. Dimethylamine was demonstrated to have a decisive templating effect on the formation of <b>Ce-MOF</b>, as its deliberate addition to the solvothermal reaction allows the reproducible synthesis of the new framework. Otherwise, the previously reported MOF Ce<sub>5</sub>(bdc)<sub>7.5</sub>(DMF)<sub>4</sub> (<b>Ce5</b>) or its composite with nano-CeO<sub>2</sub> (CeO<sub>2</sub>@<b>Ce5</b>) was obtained. Various Ce carboxylate precursors and synthetic conditions were explored to evidence the major stability of <b>Ce-MOF</b> and <b>Ce5</b> within the Ce carboxylate-H<sub>2</sub>bdc-DMF system. The choice of precursor impacts the surface area of <b>Ce-MOF</b> and thus its reactivity in an oxidative atmosphere. The <i>in situ</i> PXRD and TG-DTA-MS study of <b>Ce-MOF</b> in a nonoxidative atmosphere demonstrates that it eliminates H<sub>2</sub>O and DMF along with (CH<sub>3</sub>)<sub>2</sub>NH guest species in two distinct stages at 70 and 250 °C, respectively, yielding [Ce<sub>2</sub>(bdc)<sub>3</sub>(H<sub>2</sub>bdc)]. The H<sub>2</sub>bdc molecule is removed at 350 °C with the formation of novel modification of Ce<sub>2</sub>(bdc)<sub>3</sub>, which is stable at least up to 450 °C. According to the total X-ray scattering study with pair distribution function analysis, the most pronounced local structure transformation occurs upon departure of DMF and (CH<sub>3</sub>)<sub>2</sub>NH guest species, which is in line with the <i>in situ</i> PXRD experiment. In an oxidative atmosphere, <b>Ce-MOF</b> undergoes combustion to CeO<sub>2</sub> at a temperature as low as 390 °C. MOF-derived CeO<sub>2</sub> from <b>Ce-MOF</b>, <b>Ce5</b>, and CeO<sub>2</sub>@<b>Ce5</b> exhibits catalytic activity in the CO oxidation reaction. Dimethylamine ; Carboxylate ; Metal-organic framework ; Terephthalic acid ; Cerium ; Dimethylformamide ; Chemistry ; Reactivity (psychology) ; Solvothermal synthesis ; Calcination ; Metal ; Molecule ; Inorganic chemistry ; Stereochemistry ; Catalysis ; Adsorption ; Organic chemistry ; Solvent Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes
Authors: Nighat Yousuf | Yanping Ma | Qaiser Mahmood | Wenjuan Zhang | Ming Liu | Rongyan Yuan | Wen‐Hua Sun
Source: Catalysts (article, 2023-07-18)
Field: Chemistry — Organic Chemistry

Structurally Rigid (8-(Arylimino)-5,6,7-trihydroquinolin-2-yl)-methyl Acetate Cobalt Complex Catalysts for Isoprene Polymerization with High Activity and cis-1,4 Selectivity A series of cobalt complexes bearing (8-(arylimino)-5,6,7-trihydroquinolin-2-yl)methyl acetate ligand framework were prepared using a one-pot synthesis method. These complexes were then extensively investigated for their catalytic performance in isoprene polymerization. In addition to the complexes being characterized via FT-IR spectrum and elemental analysis, the molecular structure of Co1 and Co5 was determined via X-ray diffraction analysis. The analysis revealed a chloride-bridged centrosymmetric binuclear species in which each cobalt center exhibited a distorted square pyramidal geometry. Among the prepared complexes, Co1 demonstrated the highest catalytic activity of 1.37 × 105 g (mol of Co)−1(h)−1, achieving complete monomer conversion and resultant polyisoprene showed high molecular weight (Mn ≥ 2.6 × 105 g/mol). All of the complexes showed preference for the cis-1,4 configuration ranging from 65% to 72%, while the 3,4 monomer insertion units constituted between 27% and 34% of the polymer structure. Moreover, extensive investigations were conducted to assess the impact of reaction parameters and ligand properties on the catalytic activities and microstructural characteristics of the resulting polymer. Isoprene ; Monomer ; Polymerization ; Catalysis ; Cobalt ; Ligand (biochemistry) ; Polymer chemistry ; Chemistry ; Polymer ; Selectivity ; Square pyramidal molecular geometry ; Copolymer ; Molecule ; Organic chemistry Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis ; Synthetic Organic Chemistry Methods
Authors: Nikita A. Shekhovtsov | Елена Б. Николаенкова | Alexey A. Ryadun | Denis G. Samsonenko⧫ | А. Ya. Tikhonov | Mark B. Bushuev
Source: Molecules (article, 2023-02-14)
Field: Chemistry — Physical and Theoretical Chemistry

ESIPT-Capable 4-(2-Hydroxyphenyl)-2-(Pyridin-2-yl)-1H-Imidazoles with Single and Double Proton Transfer: Synthesis, Selective Reduction of the Imidazolic OH Group and Luminescence 1<i>H</i>-Imidazole derivatives establish one of the iconic classes of ESIPT-capable compounds (ESIPT = excited state intramolecular proton transfer). This work presents the synthesis of 1-hydroxy-4-(2-hydroxyphenyl)-5-methyl-2-(pyridin-2-yl)-1<i>H</i>-imidazole (<b>L<sup>OH,OH</sup></b>) as the first example of ESIPT-capable imidazole derivatives wherein the imidazole moiety simultaneously acts as a proton acceptor and a proton donor. The reaction of <b>L<sup>OH,OH</sup></b> with chloroacetone leads to the selective reduction of the imidazolic OH group (whereas the phenolic OH group remains unaffected) and to the isolation of 4-(2-hydroxyphenyl)-5-methyl-2-(pyridin-2-yl)-1<i>H</i>-imidazole (<b>L<sup>H,OH</sup></b>), a monohydroxy congener of <b>L<sup>OH,OH</sup></b>. Both <b>L<sup>OH,OH</sup></b> and <b>L<sup>H,OH</sup></b> demonstrate luminescence in the solid state. The number of OH···N proton transfer sites in these compounds (one for <b>L<sup>H,OH</sup></b> and two for <b>L<sup>OH,OH</sup></b>) strongly affects the luminescence mechanism and color of the emission: <b>L<sup>H,OH</sup></b> emits in the light green region, whereas <b>L<sup>OH,OH</sup></b> luminesces in the orange region. According to joint experimental and theoretical studies, the main emission pathway of both compounds is associated with T<sub>1</sub> → S<sub>0</sub> phosphorescence and not related to ESIPT. At the same time, <b>L<sup>OH,OH</sup></b> also exhibits S<sub>1</sub> → S<sub>0</sub> fluorescence associated with ESIPT with one proton transferred from the hydroxyimidazole moiety to the pyridine moiety, which is not possible for <b>L<sup>H,OH</sup></b> due to the absence of the hydroxy group in the imidazole moiety. Moiety ; Chemistry ; Imidazole ; Photochemistry ; Intramolecular force ; Phosphorescence ; Luminescence ; Medicinal chemistry ; Fluorescence ; Stereochemistry ; Materials science Photochemistry and Electron Transfer Studies ; Radical Photochemical Reactions ; Luminescence and Fluorescent Materials
Authors: Anna Sowińska‐Baranowska | Magdalena Maciejewska
Source: Materials (article, 2023-04-09)
Field: Materials Science — Polymers and Plastics

Potential Utilization of Ground Eggshells as a Biofiller for Natural Rubber Biocomposites The aim of this work was application of ground eggshells in various amounts by weight as a biofiller for natural rubber (NR) biocomposites. Cetyltrimethylammonium bromide (CTAB), ionic liquids (ILs), i.e., 1-butyl-3-methylimidazolium chloride (BmiCl) and 1-decyl-3-methylimidazolium bromide (DmiBr), and silanes, i.e., (3-aminopropyl)-triethoxysilane (APTES) and bis [3-(triethoxysilyl)propyl] tetrasulfide (TESPTS), were used to increase the activity of ground eggshells in the elastomer matrix and to ameliorate the cure characteristics and properties of NR biocomposites. The influence of ground eggshells, CTAB, ILs, and silanes on the crosslink density, mechanical properties, and thermal stability of NR vulcanizates and their resistance to prolonged thermo-oxidation were explored. The amount of eggshells affected the curing characteristics and crosslink density of the rubber composites and therefore their tensile properties. Vulcanizates filled with eggshells demonstrated higher crosslink density than the unfilled sample by approximately 30%, whereas CTAB and ILs increased the crosslink density by 40-60% compared to the benchmark. Owing to the enhanced crosslink density and uniform dispersion of ground eggshells, vulcanizates containing CTAB and ILs exhibited tensile strength improved by approximately 20% compared to those without these additives. Moreover, the hardness of these vulcanizates was increased by 35-42%. Application of both the biofiller and the tested additives did not significantly affect the thermal stability of cured NR compared to the unfilled benchmark. Most importantly, the eggshell-filled vulcanizates showed improved resistance to thermo-oxidative aging compared to the unfilled NR. Natural rubber ; Eggshell ; Natural (archaeology) ; Materials science ; Composite material ; Polymer science ; Environmental science ; Geology ; Ecology ; Biology Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies