jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eduardo Anaya‐Plaza | Jan Joseph | Stefan Bauroth | Maximilian Wagner | Christian Dölle | Michael Sekita | Franziska Gröhn | Erdmann Spiecker | Timothy Clark | Andrés de la Escosura | Dirk M. Guldi | Tomás Torres⊗
Source: Angewandte Chemie International Edition (article, 2020-07-11)
Field: Materials Science — Materials Chemistry

Synergy of Electrostatic and π–π Interactions in the Realization of Nanoscale Artificial Photosynthetic Model Systems In the scientific race to build up photoactive electron donor-acceptor systems with increasing efficiencies, little is known about the interplay of their building blocks when integrated into supramolecular nanoscale arrays, particularly in aqueous environments. Here, we describe an aqueous donor-acceptor ensemble whose emergence as a nanoscale material renders it remarkably stable and efficient. We have focused on a tetracationic zinc phthalocyanine (ZnPc) featuring pyrenes, which shows an unprecedented mode of aggregation, driven by subtle cooperation between electrostatic and π-π interactions. Our studies demonstrate monocrystalline growth in solution and a symmetry-breaking intermolecular charge transfer between adjacent ZnPcs upon photoexcitation. Immobilizing a negatively charged fullerene (C<sub>60</sub> ) as electron acceptor onto the monocrystalline ZnPc assemblies was found to enhance the overall stability, and to suppress the energy-wasting charge recombination found in the absence of C<sub>60</sub> . Overall, the resulting artificial photosynthetic model system exhibits a high degree of preorganization, which facilitates efficient charge separation and subsequent charge transport. Chemical physics ; Supramolecular chemistry ; Photoexcitation ; Intermolecular force ; Acceptor ; Fullerene ; Artificial photosynthesis ; Nanotechnology ; Nanochemistry ; Materials science ; Electron transfer ; Chemistry ; Photochemistry ; Crystal structure ; Physics ; Crystallography ; Photocatalysis ; Atomic physics ; Organic chemistry ; Molecule Porphyrin and Phthalocyanine Chemistry ; Fullerene Chemistry and Applications ; Supramolecular Self-Assembly in Materials
Authors: Mohammad Hadi Nafar Sefiddashti | Mahdi Boudaghi | Brian J. Edwards | Bamin Khomami
Source: Scientific Reports (article, 2020-03-10)
Field: Materials Science — Materials Chemistry

High-fidelity scaling relationships for determining dissipative particle dynamics parameters from atomistic molecular dynamics simulations of polymeric liquids An optimized Dissipative Particle Dynamics (DPD) model with simple scaling rules was developed for simulating entangled linear polyethylene melts. The scaling method, which can be used for mapping dimensionless (reduced units) DPD simulation data to physical units, was based on scaling factors for three fundamental physical units; namely, length, time, and viscosity. The scaling factors were obtained as ratios of equilibrium Molecular Dynamics (MD) simulation data in physical units and equivalent DPD simulation data for relevant quantities. Specifically, the time scaling factor was determined as the ratio of longest relaxation times, the length scaling factor was obtained as the ratio of the equilibrium end-to-end distances, and the viscosity scaling factor was calculated as the ratio of zero-shear viscosities, each as obtained from the MD (in physical units) and DPD (reduced units) simulations. The scaling method was verified for three MD/DPD model liquid pairs under several different nonequilibrium conditions, including transient and steady-state simple shear and planar elongational flows. Comparison of the MD simulation results with those of the scaled DPD simulations revealed that the optimized DPD model, expressed in terms of the proposed scaling method, successfully reproduced the computationally expensive MD results using relatively cheaper DPD simulations. Dissipative particle dynamics ; Scaling ; Molecular dynamics ; Statistical physics ; Dimensionless quantity ; Viscosity ; Thermodynamics ; Physics ; Materials science ; Mechanics ; Mathematics Material Dynamics and Properties ; Block Copolymer Self-Assembly ; Rheology and Fluid Dynamics Studies
Authors: Sandra Künzler | Saskia Rathjen | Katherina Rüger | Marie S. Würdemann | Marcel Wernke | Patrik Tholen | Corinna Girschik | Marc Schmidtmann | Yannick Landais | Thomas Müller
Source: Chemistry - A European Journal (article, 2020-07-06)
Field: Chemistry — Organic Chemistry

Chiral Chalcogenyl‐Substituted Naphthyl‐ and Acenaphthyl‐Silanes and Their Cations Cyclic silylated chalconium borates 13[B(C<sub>6</sub> F<sub>5</sub> )<sub>4</sub> ] and 14[B(C<sub>6</sub> F<sub>5</sub> )<sub>4</sub> ] with peri-acenaphthyl and peri-naphthyl skeletons were synthesized from unsymmetrically substituted silanes 3, 4, 6, 7, 9 and 10 using the standard Corey protocol (Chalcogen Ch=O, S, Se, Te). The configuration at the chalcogen atom is trigonal pyramidal for Ch=S, Se, Te, leading to the formation of cis- and trans-isomers in the case of phenylmethylsilyl cations. With the bulkier tert-butyl group at silicon, the configuration at the chalcogen atoms is predetermined to give almost exclusively the trans-configurated cyclic silylchalconium ions. The barriers for the inversion of the configuration at the sulfur atoms of sulfonium ions 13 c and 14 a are substantial (72-74 kJ mol<sup>-1</sup> ) as shown by variable temperature NMR spectroscopy. The neighboring group effect of the thiophenyl substituent is sufficiently strong to preserve chiral information at the silicon atom at low temperatures. Sulfonium ; Chalcogen ; Silanes ; Chemistry ; Tetracoordinate ; Silicon ; Substituent ; Sulfur ; Crystallography ; Ion ; Stereochemistry ; Silane ; Organic chemistry ; Salt (chemistry) Organoboron and organosilicon chemistry ; Synthesis and characterization of novel inorganic/organometallic compounds ; Inorganic Fluorides and Related Compounds
Authors: Nadiah Ghazali | Wan Jeffrey Basirun | Azmi Mohammed Nor | Mohd Rafie Johan
Source: Coatings (article, 2020-04-15)
Field: Materials Science — Surfaces, Coatings and Films

Super-Amphiphobic Coating System Incorporating Functionalized Nano-Al2O3 in Polyvinylidene Fluoride (PVDF) with Enhanced Corrosion Resistance Understanding the corrosion inhibition behavior of super-amphiphobic coating is important to ensure practicability in the real application. 2 layers system of super-amphiphobic coating was successfully developed using functionalized nano-Al2O3 incorporated in polyvinylidene fluoride (PVDF). This study investigates the effect of different amount of functionalizing agent on the coating’s repellency and its relationship toward the corrosion inhibition behavior. We found that a higher amount of fluoroalkylsilane (FAS) led to a decreased in repellency of both water and oil. Electrochemical impedance spectroscopy (EIS) analysis suggests that the synergetic effect between super-hydrophobicity, longer diffusion path, and barrier effect; enhanced the corrosion resistance. Although the coatings demonstrate similar behavior, the most superhydrophobic/amphiphobic coating C1 offers the highest corrosion protection. Polyvinylidene fluoride ; Corrosion ; Dielectric spectroscopy ; Materials science ; Coating ; Fluoride ; Nano- ; Composite material ; Chemical engineering ; Electrochemistry ; Polymer ; Chemistry Surface Modification and Superhydrophobicity ; High voltage insulation and dielectric phenomena ; Advanced Sensor and Energy Harvesting Materials
Authors: Cody Melton | Luboš Mitáš
Source: Physical review. B./Physical review. B (article, 2020-07-01)
Field: Materials Science — Materials Chemistry

Many-body electronic structure of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LaScO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> by real-space quantum Monte Carlo We present real-space quantum Monte Carlo (QMC) calculations of the scandate ${\mathrm{LaScO}}_{3}$ that proved to be challenging for traditional electronic structure approaches due to strong correlation effects resulting in inaccurate band gaps from DFT and $GW$ methods when compared with existing experimental data. Besides calculating an accurate QMC band gap corrected for supercell size biases and in agreement with numerous experiments, we also predict the cohesive energy of the crystal using the standard fixed-node QMC without any empirical or nonvariational parameters. We show that promotion (optical) gap and fundamental gap agree with each other illustrating a clear absence of significant excitonic effects in the ideal crystal. We obtained these results in perfect consistency in two independent tracks that employ different basis sets (plane wave versus localized Gaussians), different codes for generating orbitals (quantum espresso versus crystal), different QMC codes (qmcpack versus qwalk) and different high-accuracy pseudopotentials (ccECPs versus Troullier-Martins) presenting the maturity and consistency of QMC methodology and tools for studies of strongly correlated problems. Supercell ; Atomic orbital ; Consistency (knowledge bases) ; Physics ; Computer science ; Algorithm ; Quantum mechanics ; Artificial intelligence Electronic and Structural Properties of Oxides ; Rare-earth and actinide compounds ; Advanced Condensed Matter Physics
Authors: Han Zhang | Yuchen Li | Jinglei Nie | Jie Ren | An‐Ping Zeng
Source: Communications Biology (article, 2020-12-11)
Field: Materials Science — Materials Chemistry

Structure-based dynamic analysis of the glycine cleavage system suggests key residues for control of a key reaction step Molecular shuttles play decisive roles in many multi-enzyme systems such as the glycine cleavage system (GCS) for one-carbon (C1) metabolism. In GCS, a lipoate swinging arm containing an aminomethyl moiety is attached to protein H and serves as a molecular shuttle among different proteins. Protection of the aminomethyl moiety in a cavity of protein H and its release induced by protein T are key processes but barely understood. Here, we present a detailed structure-based dynamic analysis of the induced release of the lipoate arm of protein H. Based on molecular dynamics simulations of interactions between proteins H and T, four major steps of the release process showing significantly different energy barriers and time scales can be distinguished. Mutations of a key residue, Ser-67 in protein H, led to a bidirectional tuning of the release process. This work opens ways to target C1 metabolism in biomedicine and the utilization of formate and CO<sub>2</sub> for biosynthesis. Key (lock) ; Cleavage (geology) ; Chemistry ; Glycine ; Computer science ; Combinatorial chemistry ; Biological system ; Stereochemistry ; Computational biology ; Biochemistry ; Biology ; Amino acid ; Computer security Enzyme Structure and Function ; Microbial Metabolic Engineering and Bioproduction ; Protein Structure and Dynamics
Authors: Min Su Kim | Francesca Serra
Source: Crystals (article, 2020-04-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Topological Defect Arrays in Nematic Liquid Crystals Assisted by Polymeric Pillar Arrays: Effect of the Geometry of Pillars Topological defects that spontaneously occur in condensed matter and structured fluids such as liquid crystals are useful for their elastic and optical properties, but often the applicability of defect arrays to optics and photonic devices relies on the regularity and tunability of the system. In our recent work [Adv. Opt. Mater. 8, 1900991 (2020)], we showed the formation of regular, reconfigurable, and scalable patterns by exploiting the elastic response of a defect array in liquid crystals in the presence of a polymeric pillar array. In this work, we experimentally investigate the role of size and shape of the pillars on the defect array. We find that the pillar size and geometry provide additional means to regulate the response time, the threshold voltage for the defects’ formation, and the spatial arrangement of the defects. Liquid crystal ; Materials science ; Pillar ; Topological defect ; Photonics ; Optoelectronics ; Work (physics) ; Topology (electrical circuits) ; Soft matter ; Nanotechnology ; Geometry ; Optics ; Condensed matter physics ; Physics ; Chemistry ; Structural engineering Liquid Crystal Research Advancements ; Advanced Materials and Mechanics ; Nonlinear Dynamics and Pattern Formation
Authors: Nikolaos Kelaidis | Sofia Bousiadi | Matthew Zervos | A. Chroneos | Nektarios N. Lathiotakis
Source: Scientific Reports (article, 2020-10-08)
Field: Materials Science — Materials Chemistry

Electronic properties of the Sn1−xPbxO alloy and band alignment of the SnO/PbO system: a DFT study Tin monoxide (SnO) has attracted attention due to its p-type character and capability of ambipolar conductivity when properly doped, properties that are beneficial for the realization of complementary oxide thin film transistors technology, transparent flexible circuits and optoelectronic applications in general. However, its small fundamental band gap (0.7 eV) limits its applications as a solar energy material, therefore tuning its electronic properties is necessary for optimal performance. In this work, we use density functional theory (DFT) calculations to examine the electronic properties of the Sn<sub>1-x</sub>Pb<sub>x</sub>O ternary oxide system. Alloying with Pb by element substitution increases the band gap of SnO without inducing defect states in the band gap retaining the anti-bonding character of the valence band maximum which is beneficial for p-type conductivity. We also examine the properties of the SnO/PbO heterojunction system in terms of band alignment and the effect of the most common intrinsic defects. A broken gap band alignment for the SnO/PbO heterojunction is calculated, which can be attractive for energy conversion in solar cells, photocatalysis and hydrogen generation. Band gap ; Materials science ; Heterojunction ; Density functional theory ; Optoelectronics ; Ternary operation ; Direct and indirect band gaps ; Electronic structure ; Doping ; Conductivity ; Ambipolar diffusion ; Electronic band structure ; Condensed matter physics ; Computational chemistry ; Electron ; Chemistry ; Physical chemistry ; Computer science ; Physics ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Copper-based nanomaterials and applications
Authors: Johannes B. Bergmann | Dafni Moatsou | Venkata A. Surapaneni | Marc Thielen | Thomas Speck | Bodo D. Wilts | Ullrich Steiner
Source: Advanced Materials Interfaces (article, 2020-04-27)
Field: Materials Science — Surfaces, Coatings and Films

Polymerization‐Induced Wrinkled Surfaces with Controlled Topography as Slippery Surfaces for Colorado Potato Beetles Abstract Controlling the interaction of insect populations with their host plants has recently received renewed attention in the light of pest control. One way to modify the interaction of insects with their host plants in a non‐chemical way is through influence of their de/attachment. Insect detachment has been observed for textured biological and structured artificial surfaces with morphologies ranging from nano‐ to micrometers (0.3–1.5 µm). Here, the formation of design surfaces is investigated through plasma‐induced polymerization of acrylates. This produces pronounced surface wrinkles that are tunable by the manufacturing process. For certain parameters, the wrinkles resemble those of the adaxial side of rubber tree ( Hevea brasiliensis ) leaves, a natural example of particularly low friction. Traction force measurements on the bio‐inspired surfaces show significantly impacted insect attachment compared to flat surfaces of silica and polymeric materials, opening a pathway to the controlled manufacture of bio‐inspired slippery surfaces for insects that could potentially find use in advanced materials such as wall coatings. Materials science ; Natural rubber ; Insect ; Polymerization ; Composite material ; Copolymer ; Nanotechnology ; Polymer ; Botany ; Biology Surface Modification and Superhydrophobicity ; Advanced Materials and Mechanics ; Electrohydrodynamics and Fluid Dynamics
Authors: Shangkun Li | Yingchao Meng | Yujia Guo | Tian Liu | Stavros Stavrakis | Philip D. Howes | Andrew J. deMello
Source: Journal of Materials Chemistry C (article, 2020-11-19)
Field: Materials Science — Materials Chemistry

Precision tuning of rare-earth-doped upconversion nanoparticles <i>via</i> droplet-based microfluidic screening A droplet microfluidic-based synthesis approach allows rapid optimization and fine emission color tuning of rare-earth-doped upconversion nanoparticles. Photon upconversion ; Materials science ; Doping ; Rare earth ; Microfluidics ; Nanoparticle ; Nanotechnology ; Optoelectronics Luminescence Properties of Advanced Materials ; Innovative Microfluidic and Catalytic Techniques Innovation ; Luminescence and Fluorescent Materials
Authors: Mrunesh Koli | Amina Labiod | Saikat Chakraborty | Mukesh Kumar | Patrick Lévêque | Gilles Ulrich | Nicolas Leclerc | Denis Jacquemin | Soumyaditya Mula
Source: ChemPhotoChem (article, 2020-04-24)
Field: Materials Science — Materials Chemistry

Tuning the Emission Color of Indolo[3,2‐<i>b</i>]carbazole‐Based Boron Complexes and their Application in Organic Field Effect Transistors and Bioimaging Abstract Synthetic strategies were developed for the preparation of indolo‐imine boron difluoride (IIBD) dyes based on indolo[3,2‐ b ]carbazole structures. Four new IIBD dyes were synthesized and were subsequently converted into the corresponding ‐BPh 2 /‐BOR 2 and N‐ t ‐Boc/N‐benzoyl derivatives. The photophysical properties of all dyes were determined in both solution and solid media. All dyes absorb in the UV/Vis region, show negative solvatochromism, and are fluorescent in both media. The absorbance and fluorescence properties of the dyes can be tuned over a wide range by synthetic modifications. These findings are rationalized by theoretical calculations that correspond well to the experimental shifts, explain the negative solvatochromism, and allow quantification of charge transfer (CT). Similarly, the HOMO–LUMO energies measured by CV are in good agreement with the theoretically calculated values. Interestingly, the energy gaps of the dyes can also be tuned by structural modulations using the developed chemical route. Charge transport properties of the dyes were checked and showed that the N‐benzoyl derivative has the highest hole mobility which is useful for organic field effect transistor (OFET) applications. In addition, easy cellular uptake of the dyes, their low toxicity and high stability inside the cells associated with bright fluorescence in the cytoplasm will be useful for their future application as cellular imaging agents. All of these aspects highlight the interest of this new class of dyes. Solvatochromism ; Carbazole ; Fluorescence ; Benzothiazole ; Chemistry ; Absorbance ; Photochemistry ; Electron mobility ; Boron ; HOMO/LUMO ; Materials science ; Organic chemistry ; Optoelectronics ; Molecule Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Organic Electronics and Photovoltaics
Authors: Fernando F. Salomón | Nadia C. Vega | Teodor Parella | Faustino E. Morán Vieyra | Claudio D. Borsarelli | Claudia Longo | Mauricio Cattaneo | Néstor E. Katz
Source: ACS Omega (article, 2020-04-02)
Field: Materials Science — Materials Chemistry

Novel Heteroleptic Ruthenium(II) Complexes with 2,2′- Bipyridines Containing a Series of Electron-Donor and Electron-Acceptor Substituents in 4,4′-Positions: Syntheses, Characterization, and Application as Sensitizers for ZnO Nanowire-Based Solar Cells A novel series of complexes of the formula [Ru(4,4'-X<sub>2</sub>-bpy)<sub>2</sub>(Mebpy-CN)](PF<sub>6</sub>)<sub>2</sub> (X = -CH<sub>3</sub>, -OCH<sub>3</sub>, -N(CH<sub>3</sub>)<sub>2</sub>; Mebpy-CN = 4-methyl-2,2'-bipyridine-4'-carbonitrile) have been synthesized and characterized by spectroscopic, electrochemical, and photophysical techniques. Inclusion of the electron-withdrawing substituent -CN at one bpy ligand and different electron-donor groups -X at the 4,4'-positions of the other two bpy ligands produce a fine tuning of physicochemical properties. Redox potentials, electronic absorption maxima, and emission maxima correlate well with Hammett's σ<sub>p</sub> parameters of X. Quantum mechanical calculations are consistent with experimental data. All the complexes can be anchored through the nitrile moiety of Mebpy-CN over ZnO nanowires in dye-sensitized solar cells that exhibit an improvement of light to electrical energy conversion efficiency as the electronic asymmetry increases in the series. Ruthenium ; Electron donor ; Chemistry ; Electron acceptor ; Characterization (materials science) ; Photochemistry ; Acceptor ; Nanowire ; Electron ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Catalysis Polyoxometalates: Synthesis and Applications ; TiO2 Photocatalysis and Solar Cells ; Advanced Photocatalysis Techniques
Authors: Yuan Qi Yeoh | John R. Horsley | Jingxian Yu | Steven W. Polyak | Blagojce Jovcevski‬ | Andrew D. Abell
Source: ChemMedChem (article, 2020-06-17)
Field: Materials Science — Materials Chemistry

Short Photoswitchable Antibacterial Peptides Three photoswitchable tetrapeptides, based on a known synthetic antibacterial, were designed and synthesized to determine activity against Staphylococcus aureus. Each peptide contains an azobenzene photoswitch incorporated into either the N-terminal side chain (1), C-terminal side chain (2), or the C-terminus (3) to allow reversible switching between cis- and trans-enriched photostationary states. Biological assays revealed that the C-terminus azobenzene (3) possessed the most potent antibacterial activity, with an MIC of 1 μg/mL. In this study, net positive charge, hydrophobicity, position of the azobenzene, secondary structure, and amphiphilicity were all found to contribute to antibacterial activity, with each of these factors likely facilitating the peptide to disrupt the negatively charged bacterial lipid membrane. Hence, these short photoswitchable antibacterial tetrapeptides provide insights for the future design and synthesis of antibiotics targeting S. aureus. Azobenzene ; Photoswitch ; Antibacterial activity ; Chemistry ; Peptide ; Antibacterial peptide ; Side chain ; Amphiphile ; Staphylococcus aureus ; Stereochemistry ; Combinatorial chemistry ; Biochemistry ; Bacteria ; Organic chemistry ; Biology ; Molecule ; Copolymer Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Supramolecular Self-Assembly in Materials
Authors: Rouzbeh Shahsavari | Sung Hoon Hwang
Source: Frontiers in Materials (article, 2020-03-20)
Field: Materials Science — Biomaterials

Bioinspired Cementitious Materials: Main Strategies, Progress, and Applications Nature-inspired ensemble of organic and inorganic constituents, such as that found in the microstructure of nacre and dactyl clubs of Mantis shrimp, has evolved into the model system for the structural design of industrial composites. This novel design concept, which helps attaining the balance between strength, toughness and ductility, has not only induced a paradigm shift in the synthesis of advanced materials such as graphene-based composites but also, in the development of more abundant, low-cost materials such as cement and concretes. The advance in synthetic techniques and the advent of new manufacturing technologies such as 3D printing has enabled effective integration of cementitious materials with soft materials across various length scales. Furthermore, novel functional properties such as self-healing have also been materialized based on a variety of strategies. This review will provide a comprehensive overview on the ongoing research efforts, encompassing 3D printing, self-healing strategies and integration of cement hydrate with organic components, all of which are actively exploited in synthesizing bioinspired, multifunctional cementitious materials. Cementitious ; Materials science ; Toughness ; Cement ; 3D printing ; Nanotechnology ; Construction engineering ; Composite material ; Engineering Calcium Carbonate Crystallization and Inhibition ; Innovations in Concrete and Construction Materials ; Bone Tissue Engineering Materials