640 research outputs found
SCREENING OF POTENTIAL LIGANDS FOR THE MAIN PROTEASE OF THE SARS-COV-2 CORONAVIRUS BY USING MOLECULAR DOCKING
An RNA virus from the Coronaviridae family, a subgroup of Coronavirinae, was first identified in late 2019 as the cause of severe acute respiratory infection in China.1 Despite the fact that clinical guidelines have been developed for the treatment of a new coronavirus infection, there are currently no specific medicine of preventing and treating a new coronavirus infection
Single and molecular ion irradiation-induced effects in GaN : experiment and cumulative MD simulations
An investigation of mechanisms of enhancement of irradiation-induced damage formation in GaN under molecular in comparison to monatomic ion bombardment is presented. Ion-implantation-induced effects in wurtzite GaN bombarded with 0.6 keV amu(-1) F, P, PF2, PF4, and Ag ions at room temperature are studied experimentally and by cumulative MD simulation in the correct irradiation conditions. In the low dose regime, damage formation is correlated with a reduction in photoluminescence decay time, whereas in the high dose regime, it is associated with the thickness of the amorphous/disordered layer formed at the sample surface. In all the cases studied, a shift to molecular ion irradiation from bombardment by its monatomic constituents enhances the damage accumulation rate. Implantation of a heavy Ag ion, having approximately the same mass as the PF4 molecule, is less effective in surface damage formation, but leads to noticeably higher damage accumulation in the bulk. The cumulative MD simulations do not reveal any significant difference in the total amount of both point defects and small defect clusters produced by light monatomic and molecular ions. On the other hand, increased production of large defect clusters by molecular PF4 ions is clearly seen in the vicinity of the surface. Ag ions produce almost the same number of small, but more large defect clusters compared to the others. These findings show that the higher probability of formation of large defect clusters is important mechanism of the enhancement of stable damage formation in GaN under molecular, as well as under heavy monatomic ion irradiation.Peer reviewe
Nonlinear electrochemical relaxation around conductors
We analyze the simplest problem of electrochemical relaxation in more than
one dimension - the response of an uncharged, ideally polarizable metallic
sphere (or cylinder) in a symmetric, binary electrolyte to a uniform electric
field. In order to go beyond the circuit approximation for thin double layers,
our analysis is based on the Poisson-Nernst-Planck (PNP) equations of dilute
solution theory. Unlike most previous studies, however, we focus on the
nonlinear regime, where the applied voltage across the conductor is larger than
the thermal voltage. In such strong electric fields, the classical model
predicts that the double layer adsorbs enough ions to produce bulk
concentration gradients and surface conduction. Our analysis begins with a
general derivation of surface conservation laws in the thin double-layer limit,
which provide effective boundary conditions on the quasi-neutral bulk. We solve
the resulting nonlinear partial differential equations numerically for strong
fields and also perform a time-dependent asymptotic analysis for weaker fields,
where bulk diffusion and surface conduction arise as first-order corrections.
We also derive various dimensionless parameters comparing surface to bulk
transport processes, which generalize the Bikerman-Dukhin number. Our results
have basic relevance for double-layer charging dynamics and nonlinear
electrokinetics in the ubiquitous PNP approximation.Comment: 25 pages, 17 figures, 4 table
Temperature- and pressure-dependent metallic states in (BEDT-TTF)8[Hg4Br12(C6H5Br)2]
Temperature-driven metal-insulator and pressure-driven insulator-metal
transitions observed in(BEDT-TTF)8[Hg4X12(C6H5Y)2]] with X = Y = Br are studied
through band structure calculations based on X-ray crystal structure
determination and Shubnikov-de Haas (SdH) oscillations spectra, respectively.
In connection with chemical pressure effect, the transition, which is not
observed for X = Cl, is due to gap opening linked to structural changes as the
temperature decreases. Even though many body interactions can be inferred from
the pressure dependence of the SdH oscillations spectra, all the data can be
described within a Fermi liquid picture
Luminescence in anion-deficient hafnia nanotubes
Hafnia-based nanostructures and other high-k dielectrics are promising
wide-gap materials for developing new opto- and nanoelectronics devices. They
possess a unique combination of physical and chemical properties such as
insensitivity to electrical and optical degradation, radiation damage
stability, a high specific surface area, and an increased concentration of the
appropriate active electron-hole centers. The present paper aims to investigate
the structural, optical, and luminescent properties of anodized
non-stoichiometric nanotubes. As-grown amorphous hafnia nanotubes and
nanotubes annealed at 700{\deg}C with a monoclinic crystal lattice served as
samples. It has been shown that the bandgap for direct allowed
transitions amounts to eV for amorphous and eV for
monoclinic nanotubes. For the first time, we have studied the features of the
intrinsic cathodoluminescence and photoluminescence of the obtained nanotubular
structures with an atomic deficiency in the anion sublattice at
temperatures of 10 and 300 K. A broad emission band with a maximum of 2.3-2.4
eV has been revealed. We have also conducted an analysis of the kinetic
dependencies of the observed photoluminescence for synthesized samples
in the millisecond range at room temperature. It showed that there are several
types of optically active capture and emission centers based on vacancy states
in the and positions with different coordination numbers and
a varied number of localized charge carriers (, , and ). The
uncovered regularities can be used to optimize the functional characteristics
of developed-surface luminescent media based on nanotubular and nanoporous
modifications of hafnia.Comment: 15 pages, 6 figures, 3 tables, 50 reference
High frequency magnetic oscillations of the organic metal -(ET)ZnBr(CHCl) in pulsed magnetic field of up to 81 T
De Haas-van Alphen oscillations of the organic metal
-(ET)ZnBr(CHCl) are studied in pulsed magnetic
fields up to 81 T. The long decay time of the pulse allows determining reliable
field-dependent amplitudes of Fourier components with frequencies up to several
kiloteslas. The Fourier spectrum is in agreement with the model of a linear
chain of coupled orbits. In this model, all the observed frequencies are linear
combinations of the frequency linked to the basic orbit and to the
magnetic-breakdown orbit .Comment: 6 pages, 4 figure
Crystal structure, Fermi surface calculations and Shubnikov-de Haas oscillations spectrum of the organic metal -(BETS)HgBr(CHCl) at low temperature
The organic metal \theta_4_4_6_5$Cl) is known to
undergo a phase transition as the temperature is lowered down to about 240 K.
X-ray data obtained at 200 K indicate a corresponding modification of the
crystal structure, the symmetry of which is lowered from quadratic to
monoclinic. In addition, two different types of cation layers are observed in
the unit cell. The Fermi surface (FS), which can be regarded as a network of
compensated electron and hole orbits according to band structure calculations
at room temperature, turns to a set of two alternating linear chains of orbits
at low temperature. The field and temperature dependence of the Shubnikov-de
Haas oscillations spectrum have been studied up to 54 T. Eight frequencies are
observed which, in any case, points to a FS much more complex than predicted by
band structure calculations at room temperature, even though some of the
observed Fourier components might be ascribed to magnetic breakdown or
frequency mixing. The obtained spectrum could result from either an interaction
between the FS's linked to each of the two cation layers or to an eventual
additional phase transition in the temperature range below 200 K.Comment: accepted for publication in Solid State Science
Diffuse-Charge Dynamics in Electrochemical Systems
The response of a model micro-electrochemical system to a time-dependent
applied voltage is analyzed. The article begins with a fresh historical review
including electrochemistry, colloidal science, and microfluidics. The model
problem consists of a symmetric binary electrolyte between parallel-plate,
blocking electrodes which suddenly apply a voltage. Compact Stern layers on the
electrodes are also taken into account. The Nernst-Planck-Poisson equations are
first linearized and solved by Laplace transforms for small voltages, and
numerical solutions are obtained for large voltages. The ``weakly nonlinear''
limit of thin double layers is then analyzed by matched asymptotic expansions
in the small parameter , where is the
screening length and the electrode separation. At leading order, the system
initially behaves like an RC circuit with a response time of
(not ), where is the ionic diffusivity, but nonlinearity
violates this common picture and introduce multiple time scales. The charging
process slows down, and neutral-salt adsorption by the diffuse part of the
double layer couples to bulk diffusion at the time scale, . In the
``strongly nonlinear'' regime (controlled by a dimensionless parameter
resembling the Dukhin number), this effect produces bulk concentration
gradients, and, at very large voltages, transient space charge. The article
concludes with an overview of more general situations involving surface
conduction, multi-component electrolytes, and Faradaic processes.Comment: 10 figs, 26 pages (double-column), 141 reference
RESEARCH OF THE DYNAMICS OF NON-DIFFRACTION AIRY SECTION PULSES IN THE ENVIRONMENT OF CARBON NANOTUBES
The problem of the propagation dynamics of optical pulses (light bullets) with an Airy profile in an inhomogeneous medium of carbon nanotubes is considered. It is shown numeri-cally that the proposed type of beam exhibits a steady and stable propagation
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