986 research outputs found
Long-term dynamics of Methone, Anthe and Pallene
We numerically investigate the long-term dynamics of the Saturn's small
satellites Methone (S/2004 S1), Anthe (S/2007 S4) and Pallene (S/2004 S2). In
our numerical integrations, these satellites are disturbed by non-spherical
shape of Saturn and the six nearest regular satellites. The stability of the
small bodies is studied here by analyzing long-term evolution of their orbital
elements.
We show that long-term evolution of Pallene is dictated by a quasi secular
resonance involving the ascending nodes () and longitudes of
pericentric distances () of Mimas (subscript 1) and Pallene (subscript
2), which critical argument is . Long-term
orbital evolution of Methone and Anthe are probably chaotic since: i) their
orbits randomly cross the orbit of Mimas in time scales of thousands years);
ii) numerical simulations involving both small satellites are strongly affected
by small changes in the initial conditions.Comment: 9 pages; 4 figures. Submitted to Proceedings IAU Symposium No. S263,
200
Cathode Active Material Recycling from Spent Lithium Batteries: A Green (Circular) Approach Based on Deep Eutectic Solvents
The transition to a circular economy vision must handle the increasing request of metals required to satisfy the battery industry; this can be obtained by recycling and feeding back secondary raw materials recovered through proper waste management. Here, a novel and green proof-of-concept was developed, based on deep eutectic solvents (DESs) to fully and easily recover valuable metals from various cathode active materials, including LiMn2O4, LiNi0.5Mn1.5O4, and LiNi0.8Co0.2O2. DES composed of choline chloride and lactic acid could leach Li, Mn, Co, and Ni, achieving efficiency of 100 % under much milder conditions with respect to the previous literature. For the first time, to our best knowledge, a two-step approach was reported in the case of LiNi0.8Co0.2O2 for selective recovery of Li, Co, and Ni with high yield and purity. Furthermore, other cathode components, namely aluminum current collector and binder, were found to be not dissolved by the proposed DES, thus making a simple separation from the active material possible. Finally, this strategy was designed to easily regenerate and reuse the leaching solvents for more than one extraction, thus further boosting process sustainability
Design and SAR Analysis of Covalent Inhibitors Driven by Hybrid QM/MM Simulations
Quantum mechanics/molecular mechanics (QM/MM) hybrid technique is emerging as a reliable computational method to investigate and characterize chemical reactions occurring in enzymes. From a drug discovery perspective, a thorough understanding of enzyme catalysis appears pivotal to assist the design of inhibitors able to covalently bind one of the residues belonging to the enzyme catalytic machinery. Thanks to the current advances in computer power, and the availability of more efficient algorithms for QM-based simulations, the use of QM/MM methodology is becoming a viable option in the field of covalent inhibitor design. In the present review, we summarized our experience in the field of QM/MM simulations applied to drug design problems which involved the optimization of agents working on two well-known drug targets, namely fatty acid amide hydrolase (FAAH) and epidermal growth factor receptor (EGFR). In this context, QM/MM simulations gave valuable information in terms of geometry (i.e., of transition states and metastable intermediates) and reaction energetics that allowed to correctly predict inhibitor binding orientation and substituent effect on enzyme inhibition. What is more, enzyme reaction modelling with QM/MM provided insights that were translated into the synthesis of new covalent inhibitor featured by a unique combination of intrinsic reactivity, on-target activity, and selectivity
N-Acylethanolamine Acid Amidase (NAAA): Mechanism of Palmitoylethanolamide Hydrolysis Revealed by Mechanistic Simulations
The N-terminal cysteine hydrolase N-acylethanolamine acid amidase (NAAA) catalyzes the hydrolytic deactivation of the lipid messenger palmitoylethanolamide (PEA), with optimal activity at acidic pH. Using the crystal structure of human NAAA as a starting point, we investigated the catalytic mechanism of PEA hydrolysis with a multiscale approach based on classic molecular dynamics (MD) and quantum mechanical/molecular mechanics (QM/MM) simulations coupled with enhanced sampling and path-collective variables (PCVs). The proton configuration of the catalytic nucleophile, Cys126, and of the surrounding carboxylates was critical to preserve the active site architecture. A stable Michaelis complex was then used to reconstruct the free-energy surfaces of NAAA acylation and deacylation during PEA hydrolysis. Acylation emerged as the critical step, with Cys126 acting both as an acid, to protonate the ethanolamine leaving group, and as a nucleophile, to attack the PEA carbonyl carbon. The ethanol fragment of PEA did not appear to play an indispensable role in acylation, a result further supported by kinetic experiments showing that NAAA hydrolyzes palmitoyl methyl amide (PMA) with high catalytic efficiency. Our multiscale approach identified a distinctive protonation state and catalytic mechanism for NAAA which accounts for pH-dependent activity, mutagenesis data, and mechanism of covalent inhibitors
EUV ionization of pure He nanodroplets: Mass-correlated photoelectron imaging, Penning ionization and electron energy-loss spectra
The ionization dynamics of pure He nanodroplets irradiated by EUV radiation
is studied using Velocity-Map Imaging PhotoElectron-PhotoIon COincidence
(VMI-PEPICO) spectroscopy. We present photoelectron energy spectra and angular
distributions measured in coincidence with the most abundant ions He+, He2+,
and He3+. Surprisingly, below the autoionization threshold of He droplets we
find indications for multiple excitation and subsequent ionization of the
droplets by a Penning-like process. At high photon energies we evidence
inelastic collisions of photoelectrons with the surrounding He atoms in the
droplets
Penning ionization of doped helium nanodroplets following EUV excitation
Helium nanodroplets are widely used as a cold, weakly interacting matrix for
spectroscopy of embedded species. In this work we excite or ionize doped He
droplets using synchrotron radiation and study the effect onto the dopant atoms
depending on their location inside the droplets (rare gases) or outside at the
droplet surface (alkali metals). Using photoelectron-photoion coincidence
imaging spectroscopy at variable photon energies (20-25 eV), we compare the
rates of charge-transfer to Penning ionization of the dopants in the two cases.
The surprising finding is that alkali metals, in contrast to the rare gases,
are efficiently Penning ionized upon excitation of the (n=2)-bands of the host
droplets. This indicates rapid migration of the excitation to the droplet
surface, followed by relaxation, and eventually energy transfer to the alkali
dopants
Tools and Methods for Human Robot Collaboration: Case Studies at i-LABS
The collaboration among humans and machines is one of the most relevant topics in the Industry 4.0 paradigm. Collaborative robotics owes part of the enormous impact it has had in small and medium size enterprises to its innate vocation for close cooperation between human operators and robots. The i-Labs laboratory, which is introduced in this paper, developed some case studies in this sense involving different technologies at different abstraction levels to analyse the feasibility of human-robot interaction in common, yet challenging, application scenarios. The ergonomics of the processes, safety of operators, as well as effectiveness of the cooperation are some of the aspects under investigation with the main objective of drawing to these issues the attention from industries who could benefit from them
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