PhytoCeutica (United States)

The interplay between the fragment molecular orbital method (FMO) and molecular dynamics (MD) simulations is reviewed. Subsequently, opinions and aspirations related to the further enhancement of this interplay are presented, referring to recent advancements in reactive force fields and machine learning MD, with regard to the simulation of enzymatic reactions. Overall, the interplay between FMO and MD represents a promising frontier in the fields of computational chemistry and quantum life science.

The electrification of the transport sector is a necessary step to reduce the concentration of greenhouse gas emissions (GHGs) in the atmosphere in order to mitigate climate change. Li-ion batteries (LIBs) are considered a key enabling technology and are crucially important for the green energy transition. However, LIBs may pose safety concerns, as demonstrated by the recurrent fire accidents involving electric vehicles, according to news reports from recent years. Several studies concentrated mainly on the identification, composition and flammability of vented gases during LIBs thermal runaway and fires. Scarce work about the particle emissions during a LIB fire can be found in the literature. To fill up this research gap, in this study, we characterised smoke particles from Li-ion battery fire using Scanning Electron Microscopy/Energy Dispersive X-ray spectroscopy (SEM/EDX) and X-ray Diffraction (XRD) to evaluate their size, morphology, crystallographic and chemical composition. Our results show that battery fire smoke particles contain chemical components and crystallographic phases that are toxic for health and environment. Moreover, we confirm the presence of (ultra) fine particles, reported previously, which due to their small size are inhalable and can therefore pose a serious risk to human health. Recommendations for further experimental studies are outlined to establish e.g. a correlation between smoke particles emissions and battery SOC, chemistry, abuse scenario, etc.

O presente artigo constitui-se uma revisão bibliográfica, com o intuito de investigar o surgimento da Psicologia Comunitária, bem como sua atuação em territórios rurais e os desdobramentos desta prática. Para tal investigação, foi necessário explorar a formação do psicólogo perante o contexto rural, observando desta forma o despreparo dos profissionais a respeito do trabalho no campo. Além da formação em psicologia, adentramos também ao conceito de políticas públicas, visando explorar seu funcionamento e o evidente desmonte delas, no projeto que acreditamos se tratar de uma necropolítica.

The UN General Assembly in September 2021 will bring countries together at a critical time for marshalling collective action to tackle the global environmental crisis. They will meet again at the biodiversity summit in Kunming, China, and the climate conference (COP26) in Glasgow, UK. Ahead of these

Nano-sized shell-stabilized gas bubbles have applications in various fields ranging from environmental science to biomedical engineering. A resonant mass measurement (RMM) technique is demonstrated here as a new and only method capable of simultaneously measuring the size and concentration of buoyant and non-buoyant particles in a nanobubble sample used as a next-generation ultrasound contrast agent.

Synthetic glycopolymers are increasingly investigated as multivalent ligands for a range of biological and biomedical applications. This study indicates that glycopolymers with a fine-tuned balance between hydrophilic sugar pendant units and relatively hydrophobic polymer backbones can act as single-chain targeted nanocarriers for low molecular weight hydrophobic molecules. Non-covalent complexes formed from poly(triazolyl methacrylate) glycopolymers and low molecular weight hydrophobic guest molecules were characterised through a range of analytical techniques - DLS, SLS, TDA, fluorescence spectroscopy, surface tension analysis - and molecular dynamics (MD) modelling simulations provided further information on the macromolecular characteristics of these single chain complexes. Finally, we show that these nanocarriers can be utilised to deliver a hydrophobic guest molecule, Nile red, to both soluble and surface-immobilised concanavalin A (Con A) and peanut agglutinin (PNA) model lectins with high specificity, showing the potential of non-covalent complexation with specific glycopolymers in targeted guest-molecule delivery.

This study presents the first direct comparison of the influence of liquid-crystal order during synthesis on the thermo-mechanical behaviors of main-chain liquid-crystal elastomers (LCEs) in thiol-acrylate networks. Six polydomain nematic elastomer (PNE) chemistries were compared directly by synthesizing with the mesogens in either an isotropic state (i-PNE) or a nematic state (n-PNE). The i-PNE networks were created in the presence of solvent, which disrupted any liquid-crystal order during network formation. Conversely, the n-PNE networks were created without the presence of solvent below the isotropic transition (TNI). Differential scanning calorimetry (DSC) was first performed, and it showed that i-PNE networks experienced a clearly defined nematic-to-isotropic transition upon heating, whereas the transition in n-PNE networks was unable to be identified, which may be the result of a nematic-to-paranematic phase transition. Dynamic mechanical analysis (DMA) tests revealed that while both networks maintained elevated loss tangent in the nematic region, only i-PNE networks prominently displayed dynamic soft elasticity behavior. The two-way shape switching behaviors of LCE networks were examined using actuation tests under a 100 kPa bias stress. It showed that the strain amplitude strongly depends on synthesis history; it ranges from 66% to 126% in i-PNE samples and 3% to 61% in n-PNE samples. To help interpret the different actuation strain behaviors between i-PNEs and n-PNEs, wide-angle X-ray scattering (WAXS) was then performed where the LCE samples were strained to 40%. The results showed that order parameter (S) in n-PNE samples (ranging from 0.37 to 0.50) is lower than that in i-PNE samples (0.54 for all cases), and the parameter decreased as the cross-linking density increased. The stress-strain behaviors of the LCE networks measured from uniaxial tension tests revealed that all i-PNE samples had a lower soft-elasticity plateau during loading compared to the n-PNE samples. Finally, free-standing strain recovery of LCE samples after being strained to 100% was investigated. Immediately after removing stress on the samples, i-PNE and n-PNE samples recovered 14% to 38% and 27% to 73% of strain, respectively. We discuss the advantages and disadvantages of the different synthetic histories on LCE design.

Atomically ordered bimetal interfaces typically develop in near-equilibrium epitaxial growth (bottom-up processing) of nanolayered composite films and have been considered responsible for a number of intriguing material properties. Here, we discover that interfaces of such atomic level order can also emerge ubiquitously in large-scale layered nanocomposites fabricated by extreme strain (top down) processing. This is a counterintuitive result, which we propose occurs because extreme plastic straining creates new interfaces separated by single crystal layers of nanometer thickness. On this basis, with atomic-scale modeling and crystal plasticity theory, we prove that the preferred bimetal interface arising from extreme strains corresponds to a unique stable state, which can be predicted by two controlling stability conditions. As another testament to its stability, we provide experimental evidence showing that this interface maintains its integrity in further straining (strains > 12), elevated temperatures (> 0.45 Tm of a constituent), and irradiation (light ion). These results open a new frontier in the fabrication of stable nanomaterials with severe plastic deformation techniques.