jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Moein Zarei | Marek J. Żwir | Ewa Wiśniewska | Beata Michalkiewicz | Mirosława El Fray
Source: ChemRxiv (preprint, 2023-02-07)
Field: Materials Science — Biomaterials

Investigation of the structure-properties relationship of modified green PBS-DLS copolymers and their processability by 3D printing and electrospinning In this study, the synthesis and physico-chemical properties of poly(butylene succinate-dilinoleic succinate) (PBS-DLS) copolymers modified with hydrophilic poly(ethylene glycol)(PEG) differing in segmental composition are discussed in order to determine their structure-properties relationship and translate it to their processability. The copolymers, containing bio-based monomers such as succinic acid and dilinoleic diol, were successfully synthesized by two-step transesterification and polycondensation, and collected directly from the reactor as crystallized filaments suitable for 3D printing. Chemical characterization indicated the formation of expected functional ester groups and incorporation of PEG into polymer chain. Crystallized copolymers revealed spherulitic morphology and phase transitions which were dependent from the segmental composition. Interestingly, incorporation of 5 wt% PEG into copolymers containing higher hard segments content (70 wt%) disturbed the banded spherulitic morphology of copolymers, contributed to the increase of elasticity up to 830%, and reduced the water contact angle indicating improvement of copolymers hydrophilicity. We examined the role of segmental composition on 3D printing and demonstrate that copolymers can also be turned into 400 to 600 nm nanofibers via electrospinning. Further, all copolymers showed excellent cell proliferation thus confirming the suitability of these materials for biomedical applications. Copolymer ; Materials science ; Electrospinning ; Ethylene glycol ; Chemical engineering ; Polymer chemistry ; Polymer ; Polyester ; Monomer ; PEG ratio ; Condensation polymer ; Composite material biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications ; Additive Manufacturing and 3D Printing Technologies
Authors: Xiaojun Ma | Dexing Li | Hongji Wang | Ziqing Wang | Yin Lv | Zhong Wei
Source: Journal of Applied Polymer Science (article, 2023-12-26)
Field: Materials Science — Biomaterials

Functionalized <scp>UiO</scp>‐66 as an efficient catalyst for the synthesis of bio‐based poly(1,3‐propylene sebacate) Abstract Organometallic catalysts such as titanium‐based ones are often used for the melt polycondensation to obtain polyesters. However, they are prone to hydrolysis and may discolor, which may have adverse effects on the molecular weight of the resulting polyesters and their applications. This work aims to use functionalized UiO‐66 catalysts for the melt polycondensation of polyesters composed of 1,3‐propanediol and 1,10‐decanedioic acid ether. The melt polycondensation proceeds in two steps: esterification and polycondensation. A catalytic mechanism is proposed. Compared with tetrabutyl titanate, a classical catalyst, the functionalized UiO‐66 ones are more water resistant, less toxic to, and do not discolor. It yields poly(1,3‐propylene sebacate) with higher molecular weights. Thus, they are efficient and greener catalysts. Condensation polymer ; Catalysis ; Polyester ; Hydrolysis ; Ether ; Polymer chemistry ; Materials science ; Titanate ; Organic chemistry ; Chemistry biodegradable polymer synthesis and properties ; Catalysis for Biomass Conversion ; Polymer crystallization and properties
Authors: Sai Ho Pun | Aidan Delgado | Christina M. Dadich | Adam L. Cronin | Felix R. Fischer
Source: arXiv (Cornell University) (preprint, 2023-04-14)
Field: Materials Science — Materials Chemistry

Controlled catalyst transfer polymerization in graphene nanoribbon synthesis Exercising direct control over the unusual electronic structures arising from quantum confinement effects in graphene nanoribbons (GNRs) - atomically defined quasi one-dimensional (1D) strips of graphene - is intimately linked to geometric boundary conditions imposed by the bonding within the ribbon. Besides composition and position of substitutional dopant atoms, the symmetry of the unit cell, the width, length, and termination of a GNR are integral factors that collectively can give rise to highly tuneable semiconductors, innate metallicity arising from topological zero-mode engineering, or magnetic ordering in spin-polarized lattices. Here we present a rational design that integrates each of these interdependent variables within a modular bottom-up synthesis. Our hybrid chemical approach relies on a catalyst transfer polymerization (CTP) that establishes uniform control over length, width, and end-groups. Complemented by a surface-assisted cyclodehydrogenation step, uniquely enabled by matrix-assisted direct (MAD) transfer protocols, geometry and functional handles encoded in a polymer template are faithfully mapped onto the structure of the corresponding GNR. Bond-resolved scanning tunnelling microscopy (BRSTM) and spectroscopy (STS) validate the robust correlation between polymer template design and GNR electronic structure and provide a universal and modular platform for the systematic exploration and seamless integration of functional GNRs with integrated circuit architectures. Graphene ; Materials science ; Dopant ; Ribbon ; Polymerization ; Nanotechnology ; Scanning tunneling microscope ; Topology (electrical circuits) ; Polymer ; Optoelectronics ; Doping ; Electrical engineering ; Composite material Graphene research and applications ; Quantum and electron transport phenomena ; Molecular Junctions and Nanostructures
Authors: Pınar Eneren | Anastasiya Sergievskaya | Yunus Tansu Aksoy | Polona Umek | Stéphanos Konstantinidis | Maria Rosaria Vetrano
Source: ChemRxiv (preprint, 2023-04-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Time-resolved in-situ nanoparticle size evolution during magnetron sputtering onto liquids Aggregation and growth of silver nanoparticles (Ag NPs) occur both at the plasma-liquid interface and inside the silicone oil during and after the magnetron sputtering. Despite the same amount of deposited silver, the growth kinetics of Ag NPs in silicone oil vary at different deposition rates. Stirring helps to disaggregate the particle lumps. The Light Extinction Spectroscopy (LES) technique is employed for the first time to in-situ and real-time characterize the particle size distribution (PSD) during and after the sputtering of the silver atoms onto silicone oil, i.e., Sputtering onto Liquids (SoL) process. The effects of the deposition rate and the stirring speed on the PSDs are analyzed. Based on De Brouckere mean diameters, the size evolution of Ag NPs over time is monitored. Via the LES technique, Ag NPs bigger than 20 nm are detected, and the PSDs are shown to be poly-disperse, which is also supported by the ex-situ TEM measurements and in-situ time-resolved absorption spectra. At higher deposition rates, larger NPs are formed. Faster stirring does not substantially influence the final size but promotes the formation of smaller NPs (<20 nm). Low colloidal stability of Ag NPs in silicone oil is also observed. Silicone oil ; Materials science ; Sputter deposition ; Sputtering ; Nanoparticle ; Particle size ; Chemical engineering ; Deposition (geology) ; Analytical Chemistry (journal) ; Silver nanoparticle ; Particle (ecology) ; Thin film ; Nanotechnology ; Composite material ; Chemistry ; Chromatography Gold and Silver Nanoparticles Synthesis and Applications ; nanoparticles nucleation surface interactions ; Laser-induced spectroscopy and plasma
Authors: Jing Zhou | Siyi Ding
Source: Zeitschrift für Kristallographie - New Crystal Structures (article, 2023-11-07)
Field: Chemistry — Organic Chemistry

The crystal structure of 1-(naphthalen-2-ylsulfonyl)-2,2-diphenyl-1,2-dihydro-2<i>λ</i> <sup>4</sup>,3<i>λ</i> <sup>4</sup>-[1,3,2]diazaborolo[4,5,1-<i>ij</i>]quinoline, C<sub>31</sub>H<sub>23</sub>BN<sub>2</sub>O<sub>2</sub>S Abstract C 31 H 23 BN 2 O 2 S, monoclinic, P 2 1 / c (no. 14), a = 9.1784(5) Å, b = 9.1168(6) Å, c = 28.7021(16) Å, β = 93.439°, V = 2397.4(2) Å 3 , Z = 4, R gt ( F ) = 0.0489, wR ref ( F 2 ) = 0.1191, T = 193 K. Monoclinic crystal system ; Crystallography ; Crystal structure ; Physics ; Stereochemistry ; Chemistry ; Combinatorics ; Mathematics Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials ; Crystallography and molecular interactions
Authors: Negin Mirzaie Dizaji
Source: arXiv (Cornell University) (preprint, 2023-10-12)
Field: Materials Science — Materials Chemistry

MXenes: The key to unlocking the potential metal-ion batteries -- review The invention of next-generation electrochemical energy devices (EEDs) has led to concerns about range anxiety, long recharge times, and moderate energy density. The behavior of cells and packs during fast charging depends on various factors, categorized into charging strategies and new materials. MXenes have gained significant attention since their discovery in 2011 due to their unique physical, chemical, and mechanical properties. Drexel researchers explored their use in batteries, where they offer advantages in high rates and power compared to other energy storage materials. However, the commercial use of MXenes in large volumes poses a challenge. This paper focuses on the structure, synthesis, and applications of MXenes in metal-ion batteries. MXenes ; Energy density ; Energy storage ; Key (lock) ; Battery (electricity) ; Nanotechnology ; Materials science ; Computer science ; Engineering physics ; Engineering ; Power (physics) ; Physics MXene and MAX Phase Materials ; Advancements in Battery Materials ; Advanced Memory and Neural Computing
Authors: Vaishali Sethi | Dana Cohen Gerassi | Sagi Meir | Max Ney | Yulia Shmidov | Gil Koren | Lihi A. Abramovich | Ashutosh Chilkoti | Roy Beck
Source: Research Square (preprint, 2023-09-04)
Field: Materials Science — Biomaterials

Modulating Hierarchical Self-Assembly In Thermoresponsive Intrinsically Disordered Proteins Through High-Temperature Incubation Time The cornerstone of structural biology is the unique relationship between protein sequence and the 3D structure at equilibrium. Although intrinsically disordered proteins (IDPs) do not fold into a specific 3D structure, breaking this paradigm, some IDPs exhibit large-scale organization, such as liquid-liquid phase separation. In such cases, the structural plasticity has the potential to form numerous self-assembled structures out of thermal equilibrium. Here, we report that high-temperature incubation time is a defining parameter for micro and nanoscale self-assembly of resilin-like IDPs. Interestingly, high-resolution scanning electron microscopy micrographs reveal that an extended incubation time leads to the formation of micron-size rods and ellipsoids that depend on the amino acid sequence. More surprisingly, a prolonged incubation time also induces amino acid composition-dependent formation of short-range nanoscale order, such as periodic lamellar nanostructures. We can correlate the lamellar structures to <i>β</i>-sheet formation and demonstrate similarities between the observed nanoscopic structural arrangement and spider silk. We, therefore, suggest that regulating the period of high-temperature incubation, in the one-phase regime, can serve as a unique method of controlling the hierarchical self-assembly mechanism of structurally disordered proteins. Lamellar structure ; Nanoscopic scale ; Intrinsically disordered proteins ; Materials science ; Nanotechnology ; Crystallography ; Self-assembly ; Biophysics ; Incubation ; Nanostructure ; Chemistry ; Chemical physics ; Biology ; Biochemistry Silk-based biomaterials and applications ; Proteins in Food Systems ; Plant Reproductive Biology
Authors: Takashi J. Yokokura | Chao Duan | Erika A. Ding | Sanjay Kumar | Rui Wang
Source: arXiv (Cornell University) (preprint, 2023-10-03)
Field: Materials Science — Surfaces, Coatings and Films

Effects of Ionic Strength on the Morphology, Scattering, and Mechanical Response of Neurofilament-Derived Protein Brushes Protein brushes not only play a key role in the functionality of neurofilaments but also have wide applications in biomedical materials. Here, we investigate the effect of ionic strength on the morphology of protein brushes using a continuous-space self-consistent field theory. A coarse-grained multi-block charged macromolecular model is developed to capture the chemical identity of amino acid sequences. For neurofilament heavy (NFH) brushes at pH 2.4, we predict three morphological regimes: swollen brushes, condensed brushes, and coexisting brushes which consist of both a dense inner layer and a diffuse outer layer. The brush height predicted by our theory is in good agreement with experimental data for a wide range of ionic strengths. The dramatic height decrease is a result of the electrostatic screening-induced transition from the overlapping state to the isolated state of the coexisting brushes. We also study the evolution of the scattering and mechanical responses accompanying the morphological change. The oscillation in the reflectivity spectra characterizes the existence and microstructure of the inner condensed layer, whereas the shoulder in the force spectra signifies the swollen morphology. Morphology (biology) ; Neurofilament ; Scattering ; Ionic strength ; Materials science ; Confined space ; Chemical physics ; Spectral line ; Electrostatics ; Chemistry ; Optics ; Physics ; Aqueous solution ; Physical chemistry Polymer Surface Interaction Studies ; Microfluidic and Bio-sensing Technologies ; Hydrogels: synthesis, properties, applications
Authors: Anna Lucia Pellegrino | Francesca Lo Presti | Gian Paolo Papari | Can Koral | A. Andreone | Graziella Malandrino
Source: Sensors (article, 2023-08-19)
Field: Materials Science — Polymers and Plastics

Highly Tunable MOCVD Process of Vanadium Dioxide Thin Films: Relationship between Structural/Morphological Features and Electrodynamic Properties The monoclinic structures of vanadium dioxide are widely studied as appealing systems due to a plethora of functional properties in several technological fields. In particular, the possibility to obtain the VO<sub>2</sub> material in the form of thin film with a high control of structure and morphology represents a key issue for their use in THz devices and sensors. Herein, a fine control of the crystal habit has been addressed through an in-depth study of the metal organic chemical vapor deposition (MOCVD) synthetic approach. The focus is devoted to the key operative parameters such as deposition temperature inside the reactor in order to stabilize the P2<sub>1</sub>/c or the C2/m monoclinic VO<sub>2</sub> structures. Furthermore, the compositional purity, the morphology and the thickness of the VO<sub>2</sub> films have been assessed through energy dispersive X-ray (EDX) analyses and field-emission scanning electron microscopy (FE-SEM), respectively. THz time domain spectroscopy is used to validate at very high frequency the functional properties of the as-prepared VO<sub>2</sub> films. Monoclinic crystal system ; Metalorganic vapour phase epitaxy ; Thin film ; Materials science ; Scanning electron microscope ; Chemical vapor deposition ; Vanadium ; Deposition (geology) ; Spectroscopy ; Perovskite (structure) ; Nanotechnology ; Optoelectronics ; Chemical engineering ; Crystal structure ; Analytical Chemistry (journal) ; Chemistry ; Crystallography ; Composite material ; Epitaxy ; Metallurgy ; Organic chemistry Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; ZnO doping and properties
Authors: Jiko Raut | Prithidipa Sahoo
Source: Prayogik Rasayan (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Photocatalysis and electrocatalysis enhanced with carbon quantum dots Carbon Quantum Dots (CQDs) are versatile nanocarbon materials with high crystallinity, stable photoluminescence, and small in size. Researchers find suitable applications in photocatalysis and electrocatalysis due to their superconductivity, tunable photoluminescence, and quick charge transfer. This review highlights synthetic techniques of CQDs, and characteristics, and showcases ample applications in both photocatalysis and electrocatalysis. Electrocatalyst ; Photocatalysis ; Photoluminescence ; Materials science ; Quantum dot ; Carbon quantum dots ; Carbon fibers ; Crystallinity ; Nanotechnology ; Chemistry ; Optoelectronics ; Catalysis ; Electrode ; Electrochemistry ; Composite material ; Physical chemistry ; Composite number Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Nabaa Alqurashi | Hussain J. Mohammed | Salah Al-Luaibi
Source: Egyptian Academic Journal of Biological Sciences. D, Histology and Histochemistry (article, 2023-09-07)
Field: Chemistry — Organic Chemistry

Synthesis, Study and Biological Efficacy of Pb+2 Ion Removal from Aqueous Solutions using a Novel Interpenetrating Copolymer Network Based on (Acrylic Acid-co-Acrylonitrile)/Phenol-Formaldehyde Semi-IPNs A novel, cost-effective, and selective method was developed for synthesizing interpenetrating polymer networks (IPNs) to be used as efficient adsorbents for metal ions. The IPNs were successfully synthesized by copolymerization of acrylic acid with polyacrylamide, and synthesized IPNs with phenol formaldehyde were thoroughly characterized using various techniques such as Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), and thermodynamic evaluation Newly synthesized IPNs' adsorption efficiency was measured, with special attention paid to their effectiveness in adsorbing the Pb(II) metal ion. The results clearly indicate that the IPNs exhibit superior adsorption capabilities compared to other materials. Furthermore, a comprehensive adsorption study was conducted to examine the influence of various experimental variables on the adsorption of the Pb (II) metal ion. Parameters such as the adsorption capacity of Pb (II), the impact of pH and equilibrium, and the maximum reaction capacity of the metal ion were thoroughly investigated. Notably, the (AC-co-AN)/resole semi-IPNs demonstrated excellent efficacy in removing bp (II) from aqueous solutions using a bath adsorption process. This highlights the superior adsorption capacity of the IPNs and their potential as effective adsorbents for metal ion. This study also tested an effect (AC-co-AN)/resole semi-IPNs on biological activity. Acrylonitrile ; Formaldehyde ; Copolymer ; Phenol ; Aqueous solution ; Acrylic acid ; Polymer chemistry ; Chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Polymer Synthesis of Tetrazole Derivatives
Authors: Sarah Mendoza
Source: American Journal Of Pure And Applied Physics (article, 2023-10-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The Role of Topological Defects in the Dynamics of Soft Matter Topological defects play a crucial role in the behavior and dynamics of soft matter systems. These defects, including dislocations, disclinations, and vortices, significantly influence the material properties of soft matter systems, such as liquid crystals, colloids, and polymers. This paper explores the mechanisms through which topological defects arise and their impact on the mechanical and dynamic properties of soft materials. We review the current understanding of defect dynamics in various soft matter systems, and the interplay between defects and external fields, such as shear or electric fields. Furthermore, we discuss how defects affect phase transitions, self-assembly, and material stability. The article also highlights recent advances in experimental and computational methods that offer deeper insights into defect dynamics. Soft matter ; Topological defect ; Dynamics (music) ; Active matter ; Phase (matter) ; Current (fluid) ; Work (physics) Liquid Crystal Research Advancements ; Material Dynamics and Properties ; Micro and Nano Robotics
Authors: Heather M. Gaebler | Julianna R. Castiglione | Ian Hamilton
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Engineering magic number Au<sub>19</sub> and Au<sub>20</sub> cage structures using electron withdrawing atoms Gold cages are a subset of gold nanoparticles and these structures are of major interest due to their favourable physiochemical properties. In order for these structures to be useful in applications, they must be chemically stable. The objective of this research is to transform non-magic number cage structures into magic number cage structures by the addition of electron-withdrawing groups on the cages. The electronic properties for Au<sub>19</sub>X and Au<sub>20</sub>X<sub>2</sub> (X = F, Cl, Br, I) are calculated and observed. It is expected that the electron-withdrawing groups will remove the electron density from the gold cages and leave them positively charged. We first optimize the geometries of the initial gold cages and verify the structures are a local minima. From there, we attach our halogens to the gold cages and optimize the structures to determine the NICS values and HOMO-LUMO gaps. NICS values were found to be more negative when a more electronegative halogen was used. Calculations have found that Au<sub>19</sub>F and Au<sub>20</sub>F<sub>2</sub> have the most negative NICS values, indicating greater spherical aromaticity. Iodine, being the least electronegative atom, had the most positive NICS value and smallest HOMO-LUMO gap. All calculations are compared to the magic cluster Au<sub>18</sub> which satisfies Hirsh's 2(<i>N</i> + 1)<sup>2</sup> rule for <i>n</i> = 2. Cage ; Magic number (chemistry) ; MAGIC (telescope) ; Electron ; Atomic physics ; Materials science ; Crystallography ; Chemistry ; Physics ; Combinatorics ; Quantum mechanics ; Mathematics Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Siyi Ding
Source: Zeitschrift für Kristallographie - New Crystal Structures (article, 2023-11-07)
Field: Materials Science — Materials Chemistry

The crystal structure of 8-methoxy-2,2-diphenyl-tosyl-1,2-dihydro-2<i>λ</i> <sup>4</sup>,3<i>λ</i> <sup>4</sup>-[1,3,2]diazaborolo[4,5,1-<i>ig</i>]quinoline, C<sub>29</sub>H<sub>25</sub>BN<sub>2</sub>O<sub>3</sub>S Abstract C 29 H 25 BN 2 O 3 S, monoclinic, P 2 1 / c (no. 14), a = 14.4345(6) Å, b = 9.7073(5) Å, c = 18.3873(8) Å, β = 107.766°, V = 2453.56(19) Å 3 , Z = 4, R gt ( F ) = 0.0587, w R ref ( F 2 ) = 0.1592, T = 193 K. Monoclinic crystal system ; Crystal structure ; Crystallography ; Tosyl ; Physics ; Stereochemistry ; Chemistry Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry ; Molecular Sensors and Ion Detection
Authors: Siyi Ding
Source: Zeitschrift für Kristallographie - New Crystal Structures (article, 2023-12-05)
Field: Chemistry — Organic Chemistry

The crystal structure of 2,2-di(thiophen-3-yl)-1-tosyl-1,2-dihydro-2λ<sup>4</sup>,3λ<sup>4</sup>-[1,3,2]diazaborolo[4,5,1-<i>ig</i>]quinoline, C<sub>24</sub>H<sub>19</sub>BN<sub>2</sub>O<sub>2</sub>S<sub>3</sub> Abstract C 24 H 19 BN 2 O 2 S 3 , P 2 1 / n (no. 14), a = 13.9768(6) Å, b = 9.0258(4) Å, c = 18.3256(8) Å, β = 104.763°, V = 2235.49(18) Å 3 , Z = 4, R gt ( F ) = 0.0406, w R ref ( F 2 ) = 0.1156, T = 193 K. Tosyl ; Crystal structure ; Crystallography ; Crystal (programming language) ; Chemistry ; Physics ; Stereochemistry Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection