837 research outputs found
Considerations for Management of Longitudinal Melanonychia During the COVID-19 Pandemic: An International Perspective
To the editor: 34 Longitudinal melanonychia (LM) is the presenting sign of nail unit melanoma (NUM) in 2/3 35 of cases and is therefore among the most important conditions managed by dermatologists. In 36 normal times, referral for LM would prompt an expedited appointment for clinical 37 examination and dermoscopy.1 However, due to SARS-CoV-2, dermatologists have been 38 asked to reconsider “urgent/emergency” conditions. The COVID-19 pandemic has propelled 39 physicians to unexpectedly adopt telemedicine without adequate guidance for managing LM 40 patients
Magnetism in small bimetallic Mn-Co clusters
Effects of alloying on the electronic and magnetic properties of
MnCo (==2-5; =0-) and MnCo nanoalloy
clusters are investigated using the density functional theory (DFT). Unlike the
bulk alloy, the Co-rich clusters are found to be ferromagnetic and the magnetic
moment increases with Mn-concentration, and is larger than the moment of pure
Co clusters of same size. For a particular sized cluster the magnetic
moment increases by 2 /Mn-substitution, which is found to be independent
of the size and composition. All these results are in good agreement with
recent Stern-Gerlach (SG) experiments [Phys. Rev. B {\bf 75}, 014401 (2007) and
Phys. Rev. Lett. {\bf 98}, 113401 (2007)]. Likewise in bulk MnCo
alloy, the local Co-moment decreases with increasing Mn-concentration.Comment: 11 pages, 15 figures. To appear in Physical Review
Does the Boltzmann principle need a dynamical correction?
In an attempt to derive thermodynamics from classical mechanics, an
approximate expression for the equilibrium temperature of a finite system has
been derived [M. Bianucci, R. Mannella, B. J. West, and P. Grigolini, Phys.
Rev. E 51, 3002 (1995)] which differs from the one that follows from the
Boltzmann principle S = k log (Omega(E)) via the thermodynamic relation 1/T=
dS/dE by additional terms of "dynamical" character, which are argued to correct
and generalize the Boltzmann principle for small systems (here Omega(E) is the
area of the constant-energy surface). In the present work, the underlying
definition of temperature in the Fokker-Planck formalism of Bianucci et al. is
investigated and shown to coincide with an approximate form of the
equipartition temperature. Its exact form, however, is strictly related to the
"volume" entropy S = k log (Phi(E)) via the thermodynamic relation above for
systems of any number of degrees of freedom (Phi(E) is the phase space volume
enclosed by the constant-energy surface). This observation explains and
clarifies the numerical results of Bianucci et al. and shows that a dynamical
correction for either the temperature or the entropy is unnecessary, at least
within the class of systems considered by those authors. Explicit analytical
and numerical results for a particle coupled to a small chain (N~10) of quartic
oscillators are also provided to further illustrate these facts.Comment: REVTeX 4, 10 pages, 2 figures. Accepted to J. Stat. Phy
Thermodynamics of Na_8 and Na_{20} clusters studied with ab-initio electronic structure methods
We study the thermodynamics of Na_8 and Na_{20} clusters using
multiple-histogram methods and an ab initio treatment of the valence electrons
within density functional theory. We consider the influence of various electron
kinetic-energy functionals and pseudopotentials on the canonical ionic specific
heats. The results for all models we consider show qualitative similarities,
but also significant temperature shifts from model to model of peaks and other
features in the specific-heat curves. The use of phenomenological
pseudopotentials shifts the melting peak substantially (~ 50--100 K) when
compared to ab-initio results. It is argued that the choice of a good
pseudopotential and use of better electronic kinetic-energy functionals has the
potential for performing large time scale and large sized thermodynamical
simulations on clusters.Comment: LaTeX file and EPS figures. 24 pages, 13 figures. Submitted to Phys.
Rev.
Classification of phase transitions in small systems
We present a classification scheme for phase transitions in finite systems
like atomic and molecular clusters based on the Lee-Yang zeros in the complex
temperature plane. In the limit of infinite particle numbers the scheme reduces
to the Ehrenfest definition of phase transitions and gives the right critical
indices. We apply this classification scheme to Bose-Einstein condensates in a
harmonic trap as an example of a higher order phase transitions in a finite
system and to small Ar clusters.Comment: 12 pages, 4 figures, accepted for publication in Phys. Rev. Let
Thermal Degradation of Adsorbed Bottle-Brush Macromolecules: Molecular Dynamics Simulation
The scission kinetics of bottle-brush molecules in solution and on an
adhesive substrate is modeled by means of Molecular Dynamics simulation with
Langevin thermostat. Our macromolecules comprise a long flexible polymer
backbone with segments, consisting of breakable bonds, along with two side
chains of length , tethered to each segment of the backbone. In agreement
with recent experiments and theoretical predictions, we find that bond cleavage
is significantly enhanced on a strongly attractive substrate even though the
chemical nature of the bonds remains thereby unchanged.
We find that the mean bond life time decreases upon adsorption by
more than an order of magnitude even for brush molecules with comparatively
short side chains $N=1 \div 4$. The distribution of scission probability along
the bonds of the backbone is found to be rather sensitive regarding the
interplay between length and grafting density of side chains. The life time
declines with growing contour length as ,
and with side chain length as . The probability
distribution of fragment lengths at different times agrees well with
experimental observations. The variation of the mean length of the
fragments with elapsed time confirms the notion of the thermal degradation
process as a first order reaction.Comment: 15 pages, 7 figure
Excitation and relaxation in atom-cluster collisions
Electronic and vibrational degrees of freedom in atom-cluster collisions are
treated simultaneously and self-consistently by combining time-dependent
density functional theory with classical molecular dynamics. The gradual change
of the excitation mechanisms (electronic and vibrational) as well as the
related relaxation phenomena (phase transitions and fragmentation) are studied
in a common framework as a function of the impact energy (eV...MeV). Cluster
"transparency" characterized by practically undisturbed atom-cluster
penetration is predicted to be an important reaction mechanism within a
particular window of impact energies.Comment: RevTeX (4 pages, 4 figures included with epsf
Evolution of electronic and ionic structure of Mg-clusters with the growth cluster size
The optimized structure and electronic properties of neutral and singly
charged magnesium clusters have been investigated using ab initio theoretical
methods based on density-functional theory and systematic post-Hartree-Fock
many-body perturbation theory accounting for all electrons in the system. We
have systematically calculated the optimized geometries of neutral and singly
charged magnesium clusters consisting of up to 21 atoms, electronic shell
closures, binding energies per atom, ionization potentials and the gap between
the highest occupied and the lowest unoccupied molecular orbitals. We have
investigated the transition to the hcp structure and metallic evolution of the
magnesium clusters, as well as the stability of linear chains and rings of
magnesium atoms. The results obtained are compared with the available
experimental data and the results of other theoretical works.Comment: 30 pages, 10 figures, 3 table
Quantifying erosion rates and weathering pathways that maximize soil organic carbon storage
Primary minerals that enter soils through bedrock weathering and atmospheric deposition can generate poorly crystalline minerals (PCM) that preferentially associate with soil organic carbon (SOC). These associations hinder microbial decomposition and the release of CO₂ from soils to the atmosphere, making them a critical geochemical control on terrestrial carbon abundance and persistence. Studies that explore these relationships are typically derived from soil chronosequences that experience negligible erosion and thus do not readily translate to eroding landscapes. Here, we propose a theoretical framework to estimate steady-state PCM density and stocks for hilly and mountainous settings by coupling geochemical and geomorphic mass balance equations that account for soil production from bedrock and dust, soil erosion, PCM formation from weathering, and the transformation of PCMs into crystalline phases. We calculate an optimal erosion rate for maximum PCM abundance that arises because PCMs are limited by insufficient weathering at faster erosion rates and loss via “ripening” into more crystalline forms at slower erosion rates. The optimal erosion rate for modeled hilltop soil is modulated by reaction rate constants that govern the efficiency of primary mineral weathering and PCM ripening. By comparing our analysis with global compilations of erosion and soil production rates derived from cosmogenic nuclides, we show that landscapes with slow-to-moderate erosion rates may be optimal for harboring abundant PCM stocks that can facilitate SOC sequestration and limit turnover. Given the growing array of erosion-topography metrics and the widespread availability of high-resolution topographic data, our framework demonstrates how weathering and critical zone processes can be coupled to inform landscape prioritization for persistent SOC storage potential across a broad range of spatial and temporal scales
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