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1.
Molecules ; 25(19)2020 Oct 07.
Artigo em Inglês | MEDLINE | ID: mdl-33036320

RESUMO

We report results on the translational dynamics of the hydration water of the lysozyme protein upon cooling obtained by means of molecular dynamics simulations. The self van Hove functions and the mean square displacements of hydration water show two different temperature activated relaxation mechanisms, determining two dynamic regimes where transient trapping of the molecules is followed by hopping phenomena to allow to the structural relaxations. The two caging and hopping regimes are different in their nature. The low-temperature hopping regime has a time scale of tenths of nanoseconds and a length scale on the order of 2-3 water shells. This is connected to the nearest-neighbours cage effect and restricted to the supercooling, it is absent at high temperature and it is the mechanism to escape from the cage also present in bulk water. The second hopping regime is active at high temperatures, on the nanoseconds time scale and over distances of nanometers. This regime is connected to water displacements driven by the protein motion and it is observed very clearly at high temperatures and for temperatures higher than the protein dynamical transition. Below this temperature, the suppression of protein fluctuations largely increases the time-scale of the protein-related hopping phenomena at least over 100 ns. These protein-related hopping phenomena permit the detection of translational motions of hydration water molecules longly persistent in the hydration shell of the protein.


Assuntos
Proteínas/química , Água/química , Simulação de Dinâmica Molecular
2.
Sci Rep ; 10(1): 1916, 2020 Feb 05.
Artigo em Inglês | MEDLINE | ID: mdl-32024901

RESUMO

Graphene hydrophobic coatings paved the way towards a new generation of optoelectronic and fluidic devices. Nevertheless, such hydrophobic thin films rely only on graphene non-polar surface, rather than taking advantage of its surface roughness. Furthermore, graphene is typically not self-standing. Differently, carbon aerogels have high porosity, large effective surface area due to their surface roughness, and very low mass density, which make them a promising candidate as a super-hydrophobic material for novel technological applications. However, despite a few works reporting the general super-hydrophobic and lipophilic behavior of the carbon aerogels, a detailed characterization of their wetting properties is still missing, to date. Here, the wetting properties of graphene aerogels are demonstrated in detail. Without any chemical functionalization or patterning of their surface, the samples exhibit a super-lipophilic state and a stationary super-hydrophobic state with a contact angle up to 150 ± 15° and low contact angle hysteresis  ≈ 15°, owing to the fakir effect. In addition, the adhesion force of the graphene aerogels in contact with the water droplets and their surface tension are evaluated. For instance, the unique wettability and enhanced liquid absorption of the graphene aerogels can be exploited for reducing contamination from oil spills and chemical leakage accidents.

3.
Sci Rep ; 9(1): 13386, 2019 Sep 16.
Artigo em Inglês | MEDLINE | ID: mdl-31527751

RESUMO

The ability to generate, amplify, mix, and modulate sound with no harmonic distortion in a passive opto-acoustic device would revolutionize the field of acoustics. The photo-thermo-acoustic (PTA) effect allows to transduce light into sound without any bulk electro-mechanically moving parts and electrical connections, as for conventional loudspeakers. Also, PTA devices can be integrated with standard silicon complementary metal-oxide semiconductor (CMOS) fabrication techniques. Here, we demonstrate that the ultimate PTA efficiency of graphene aerogels, depending on their particular thermal and optical properties, can be experimentally achieved by reducing their mass density. Furthermore, we illustrate that the aerogels behave as an omnidirectional pointsource throughout the audible range with no harmonic distortion. This research represents a breakthrough for audio-visual consumer technologies and it could pave the way to novel opto-acoustic sensing devices.

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