PP films grafted with N-isopropylacrylamide and N-(3-aminopropyl) methacrylamide by γ radiation: synthesis and characterization

Simultaneous grafting of N-isopropylacrylamide (NIPAAm) and N-(3-aminopropyl) methacrylamide hydrochloride (APMA) on polypropylene (PP) was investigated for obtaining interfaces that are stimuli-responsive under physiological conditions. A pre-irradiation method was optimized tuning the γ-irradiation dose, reaction time, temperature, and monomers concentrations. FT-IR ATR and XPS analysis of the grafted copolymers evidenced a greater content in NIPAAm than in APMA; the APMA/NIPAAm ratio increasing with the concentration of APMA in the reaction medium and when the grafting was carried out in 1 M NaNO₃. The grafted films were characterized regarding their thermal properties (DSC and TGA) swelling behavior and contact angle. Immersion of the pre-irradiated films in 1 M NIPAAm/0.5 M APMA aqueous solution rendered PP-g-(1NIPAAm-r-0.5APMA) which exhibited rapid and reversible transitions showing a LCST around the physiological temperature. By contrast, a greater content in APMA enhanced the hydrophilicity and prevented the shrinking of PP-g-(1NIPAAm-r-1APMA).     

Accuracy and efficiency comparison of various nonlinear Kalman filters applied to multibody models

Nonlinear Dynamics - Multibody simulations are already used in many industries to speed up the development of new products. However, improvements in multibody formulations and the continuous...     

Catalytic Asymmetric Reactions of 4‐Substituted Indoles with Nitroethene: A Direct Entry to Ergot Alkaloid Structures

A domino Friedel–Crafts/nitro‐Michael reaction between 4‐substituted indoles and nitroethene is presented. The reaction is catalyzed by BINOL‐derived phosphoric acid catalysts, and delivers the corresponding 3,4‐ring‐fused indoles with very good results in terms of yields and diastereo‐ and enantioselectivities. The tricyclic benzo[cd]indole products bear a nitro group at the right position to serve as precursors of ergot alkaloids, as demonstrated by the formal synthesis of 6,7‐secoagroclavine from one of the adducts. DFT calculations suggest that the outcome of the reaction stems from the preferential evolution of a key nitronic acid intermediate through a nucleophilic addition pathway, rather than to the expected “quenching” through protonation.     

A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge

As part of the SAMPL5 blinded experiment, we computed the absolute binding free energies of 22 host–guest complexes employing a novel approach based on the BEDAM single-decoupling alchemical free energy protocol with parallel replica exchange conformational sampling and the AGBNP2 implicit solvation model specifically customized to treat the effect of water displacement as modeled by the Hydration Site Analysis method with explicit solvation. Initial predictions were affected by the lack of treatment of ionic charge screening, which is very significant for these highly charged hosts, and resulted in poor relative ranking of negatively versus positively charged guests. Binding free energies obtained with Debye–Hückel treatment of salt effects were in good agreement with experimental measurements. Water displacement effects contributed favorably and very significantly to the observed binding affinities; without it, the modeling predictions would have grossly underestimated binding. The work validates the implicit/explicit solvation approach employed here and it shows that comprehensive physical models can be effective at predicting binding affinities of molecular complexes requiring accurate treatment of conformational dynamics and hydration.     

Regularity Results for a Class of Functionals with Non-Standard Growth

We consider the integral functional

Force–displacement relationship in micro-metric pantographs: Experiments and numerical simulations

In this paper, we reveal that the mathematical discrete model of Hencky type, introduced in [1], is appropriate for describing the mechanical behavior of micro-metric pantographic elementary modules. This behavior does not differ remarkably from what has been observed for milli-metric modules, as we prove with suitably designed experiments. Therefore, we conclude that the concept of pantographic microstructure seems feasible for micro-metrically architected microstructured (meta)materials as well. These results are particularly indicative of the possibility of fabricating materials that can have an underlying pantographic microstructure at micrometric scale, so that its unique behavior can be exploited in a larger range of technological applications.