Macdonaldtimm8094

A unified scaling parameter was identified in the volume fraction (ϕ) of the PLA particles, calculated by considering the dependence of the continuous phase density on the XG concentration. Accordingly, a master curve at different volume fractions was built using the time-concentration-superposition approach. The master curve describes the rheological response of the system over a wider frequency window than the experimentally accessible one and reveals the presence of a superimposed β relaxation process in the high-frequency region.A general approach enforcing nonperiodic boundary conditions for the computation of spectroscopic properties in solution has been improved including an effective description of charge-transfer contributions and coordination number adjustment for explicit solvent molecules. Both contributions are obtained from a continuous description of intermolecular hydrogen bonds, which has been employed also for an effective clustering of molecular dynamics trajectories. Fine tuning of the model has been performed for several water clusters, and then its efficiency and reliability have been demonstrated by computing the absorption spectra of different creatinine tautomers in aqueous solution.Layer-by-layer graphene growth is demonstrated by repeating CVD growth cycles directly on sapphire substrates. Improved field-effect mobility values are observed for the bottom-gate transistors fabricated by using the bilayer graphene channel, which indicates an improved crystallinity is obtained after the second CVD growth cycle. Despite the poor wettability of copper on graphene surfaces, graphene may act as a thin and effective diffusion barrier for copper atoms. The low resistivity values of thin copper films deposited on thin monolayer MoS2/monolayer graphene heterostructures have demonstrated its potential to replace current thick liner/barrier stacks in back-end interconnects. The unique van der Waals epitaxy growth mode will be helpful for both homo- and heteroepitaxy on 2D material surfaces.Based on the first-principles density functional theory, Janus WXY (X ≠ Y = S, Se, and Te) trilayer homostructures for different stacking patterns are studied in this work to analyze their appropriateness in fabricating photovoltaic (PV) devices. A total of fifteen trilayer homostructures are proposed, corresponding to the suitable five stacking patterns, such as AAA, AA'A, ABA, AB'A, and A'BA' for each Janus WXY (X ≠ Y = S, Se, and Te) material. Structural and energetic parameters for all the fifteen structures are evaluated and compared to find energetically stable structures, and dynamic stability is confirmed by phonon dispersion curves. All these configurations being homostructure, lattice mismatch is found to be very low (∼0.05%), unlike heterostructure, making them feasible for optoelectronics and PV applications. WSSe AAA, WSSe AA'A, and WSeTe AA'A are dynamically stable along with negative binding energy and show type-II band alignment, enabling effective spatial carrier separation of photogenerated carriers. The optical properties of dynamically stable WSSe AAA and WSSe AA'A structures are also calculated, and the absorption coefficients at the visible light region are found to be ∼3.5 × 105 cm-1, which is comparable to the perovskite material absorption coefficient. Moreover, we have compared the optical characteristics of dynamically stable WSSe AAA and WSSe AA'A structures with their monolayer structures to realize the significance of stacking trilayer structures. Electrical properties such as mobility and conductivity for dynamically stable WSSe AAA and WSSe AA'A structures are evaluated to suggest them as a probable efficient material in PV technology.Pharmacophore modeling is an important step in computer-aided drug design for identifying interaction points between the receptor and ligand complex. Pharmacophore-based models can be used for de novo drug design, lead identification, and optimization in virtual screening as well as for multi-target drug design. There is a need to develop a user-friendly interface to filter the pharmacophore points resulting from multiple ligand conformations. Here, we present ELIXIR-A, a Python-based pharmacophore refinement tool, to help refine the pharmacophores between multiple ligands from multiple receptors. Furthermore, the output can be easily used in virtual pharmacophore-based screening platforms, thereby contributing to the development of drug discovery.Andrographolide is one of the main active principles of Andrographolide paniculata and has been extensively explored for its therapeutic use. Current studies focus on phytotherapeutics-based adjuvant therapy to symptomatically treat sickle cell anemia (SCA) as there is no specific drug/gene therapy available to date. The present study aimed to explore the potential of andrographolide as an adjuvant therapy for SCA in the presence or absence of hydroxyurea (HU), a key drug for SCA treatment. A panel of ex vivo and in vivo experimentations was performed to explore the antisickling activity of andrographolide, followed by evaluating pharmacokinetic and pharmacodynamic (PK/PD) activities in the presence of HU. Andrographolide showed significant antisickling activity using blood from SCA patients (ex vivo) and did not show any deleterious effect to cause hemolysis using rat blood (ex vivo). It displayed a substantial decrease in HU-induced decline in splenic lymphocyte proliferation and cytokine level (TNF-α and IFN-γ) using rat splenocytes (ex vivo). Concomitant oral administration of andrographolide with HU in rats for 15 days exhibited a noticeable improvement in the RBC count and hemoglobin levels comparable to the efficacy of l-glutamine (in vivo). Simultaneous administration of andrographolide with HU caused no marked effect on any pharmacokinetic parameters of HU except the highest plasma concentration of HU and its corresponding time point, which significantly dropped and delayed, respectively (in vivo). No considerable effect of andrographolide was observed on urease and horseradish peroxidase activity (in vitro). Overall, results suggest that andrographolide has several beneficial actions to be an adjuvant therapy to symptomatically manage SCA, but it should be avoided during the prescribed therapy of HU.Using configurational-bias Monte Carlo simulations of adsorption equilibrium and molecular dynamics simulations of guest diffusivities of CO2, CH4, N2, and O2 in FAU zeolites with varying amounts of extra-framework cations (Na+ or Li+), we demonstrate that adsorption and diffusion do not, in general, proceed hand-in-hand. Stronger adsorption often implies reduced mobility. The anti-synergy between adsorption and diffusion has consequences for the design and development of pressure-swing adsorption and membrane separation technologies for CO2 capture and N2/O2 separations.Solvent-free chemical oxidative polymerizations of pyrrole and its derivatives, namely N-methylpyrrole and N-ethylpyrrole, were conducted by mechanical mixing of monomer and solid FeCl3 oxidant under nitrogen atmosphere. Polymerizations occurred at the surface of the oxidant, and optical and scanning electron microscopy studies confirmed production of atypical grains with diameters of a few tens of micrometers. Fourier transform infrared spectroscopy studies indicated the presence of hydroxy and carbonyl groups which were introduced during the polymerization due to overoxidation. The polymer grains were doped with chloride ions, and the chloride ion dopant could be removed by dedoping using an aqueous solution of sodium hydroxide, which was confirmed by elemental microanalysis and X-ray photoelectron spectroscopy studies. Water contact angle measurements confirmed that the larger the alkyl group on the nitrogen of pyrrole ring the higher the hydrophobicity and that the contact angles increased after dedoping in all cases. The grains before and after dedoping exhibited photothermal properties the near-infrared laser irradiation induced a rapid temperature increase to greater than 430 °C. Furthermore, dedoped poly(N-ethylpyrrole) grains adsorbed to the air-water interface and could work as an effective liquid marble stabilizer. The resulting liquid marble could move on a planar water surface due to near-infrared laser-induced Marangoni flow and could disintegrate by exposure to acid vapor via redoping of the poly(N-ethylpyrrole) grains.Commercialized oligosaccharides such as GM1 are useful for biological applications but generally expensive. Thus, facile access to an effective alternative is desired. Glycopolymers displaying both carbohydrate and hydrophobic units are promising materials as alternatives to oligosaccharides. Prediction of the appropriate polymer structure as an oligosaccharide mimic is difficult, and screening of the many candidates (glycopolymer library) is required. However, repeating polymerization manipulation for each polymer sample to prepare the glycopolymer library is time-consuming. Herein, we report a facile preparation of the glycopolymer library of GM1 mimics by photoinduced electron/energy transfer-reversible addition-fragmentation chain-transfer (PET-RAFT) polymerization. Glycopolymers displaying galactose units were synthesized in various ratios of hydrophobic acrylamide derivatives. The synthesized glycopolymers were immobilized on a gold surface, and the interactions with cholera toxin B subunits (CTB) were analyzed using surface plasmon resonance imaging (SPRI). The screening by SPRI revealed the correlation between the log P values of the hydrophobic monomers and the interactions of the glycopolymers with CTB, and the appropriate polymer structure as a GM1 mimic was determined. The combination of the one-time preparation and the fast screening of the glycopolymer library provides a new strategy to access the synthetic materials for critical biomolecular recognition.Fluid repellency of a hydrophobic surface has been typically demonstrated in terms of water sliding angle. A drop shape analysis method with a written computer algorithm monitoring the image brightness was proposed to precisely estimate the sliding angle. A hydrophobic surface coated with silanized silicon dioxide or polytetrafluoroethylene was selected as a known sample for the method validation. Average pixel brightness in an 8-bit grayscale unit rapidly increased after a water drop rolled off the surface, thus removing its black pixels. The resulting sliding angle was then determined as the tilt angle of the sample stage related to the sliding time at the brightness leap. The optimized angular speed of the rotor at 0.1 degrees per frame was chosen to avoid an overestimation of the sliding angle due to the deceleration. Selleckchem SNS-032 The proposed method yielded accurate sliding angles with an error of less than 0.2 degrees. It was then applied to study the fluid resistance of commercial face masks including disposable surgical masks and reusable fabric masks. It was found that the outermost layer of the single-use surgical masks can moderately repel a water drop with a sliding angle of 49.4 degrees. Meanwhile, the pre-coated fabric masks retained high protection efficiency at a sliding angle of less than 45 degrees after about 20 wash cycles. In addition, a raw muslin fabric coated with a commercial water-repellent spray could be a promising and affordable alternative to the surgical mask during the pandemic with high water repellency even after a few washes. The results suggested that, besides the hydrophobicity indicated by the typical contact angle, the precise sliding angle estimated by the proposed alternative method could additionally provide crucial information that might lead to a detailed discussion of the fluid repellency of rough materials.