840 research outputs found
Exploring the Atmosphere of Neoproterozoic Earth: The Effect of O on Haze Formation and Composition
Previous studies of haze formation in the atmosphere of the Early Earth have
focused on N/CO/CH atmospheres. Here, we experimentally
investigate the effect of O on the formation and composition of aerosols
to improve our understanding of haze formation on the Neoproterozoic Earth. We
obtained in situ size, particle density, and composition measurements of
aerosol particles produced from N/CO/CH/O gas mixtures
subjected to FUV radiation (115-400 nm) for a range of initial
CO/CH/O mixing ratios (O ranging from 2 ppm to 0.2\%).
At the lowest O concentration (2 ppm), the addition increased particle
production for all but one gas mixture. At higher oxygen concentrations (20 ppm
and greater) particles are still produced, but the addition of O
decreases the production rate. Both the particle size and number density
decrease with increasing O, indicating that O affects particle
nucleation and growth. The particle density increases with increasing O.
The addition of CO and O not only increases the amount of oxygen in
the aerosol, but it also increases the degree of nitrogen incorporation. In
particular, the addition of O results in the formation of nitrate bearing
molecules. The fact that the presence of oxygen bearing molecules increases the
efficiency of nitrogen fixation has implications for the role of haze as a
source of molecules required for the origin and evolution of life. The
composition changes also likely affect the absorption and scattering behavior
of these particles but optical properties measurements are required to fully
understand the implications for the effect on the planetary radiative energy
balance and climate.Comment: 15 pages, 3 tables, 8 figures, accepted in Astrophysical Journa
Gully Formation at the Haughton Impact Structure (Arctic Canada) Through the Melting of Snow and Ground Ice, with Implications for Gully Formation on Mars
The formation of gullies on Mars has been the topic of active debate and scientific study since their first discovery by Malin and Edgett in 2000. Several mechanisms have been proposed to account for gully formation on Mars, from dry mass movement processes, release of water or brine from subsurface aquifers, and the melting of near-surface ground ice or snowpacks. In their global documentation of martian gullies, report that gullies are confined to ~2783S and ~2872N latitudes and span all longitudes. Gullies on Mars have been documented on impact crater walls and central uplifts, isolated massifs, and on canyon walls, with crater walls being the most common situation. In order to better understand gully formation on Mars, we have been conducting field studies in the Canadian High Arctic over the past several summers, most recently in summer 2018 and 2019 under the auspices of the Canadian Space Agency-funded Icy Mars Analogue Program. It is notable that the majority of previous studies in the Arctic and Antarctica, including our recent work on Devon Island, have focused on gullies formed on slopes generated by regular endogenic geological processes and in regular bedrock. How-ever, as noted above, meteorite impact craters are the most dominant setting for gullies on Mars. Impact craters provide an environment with diverse lithologies including impact-generated and impact-modified rocks and slope angle, and thus greatly variable hill slope processes could occur within a localized area. Here, we investigate the formation of gullies within the Haughton impact structure and compare them to gullies formed in unimpacted target rock in the nearby Thomas Lee Inle
Structure and stability of finite gold nanowires
Finite gold nanowires containing less than 1000 atoms are studied using the
molecular dynamics simulation method and embedded atom potential. Nanowires
with the face-centered cubic structure and the (111) oriented cross-section are
prepared at T=0 K. After annealing and quenching the structure and vibrational
properties of nanowires are studied at room temperature. Several of these
nanowires form multi-walled structures of lasting stability. They consist of
concentrical cylindrical sheets and resemble multi-walled carbon nanotubes.
Vibrations are investigated by diagonalization of the dynamical matrix. It was
found that several percents of vibrational modes are unstable because of
uncompleted restructuring of initial fcc nanowires.Comment: 4 figures in gif forma
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
Spontaneous alloying in binary metal microclusters - A molecular dynamics study -
Microcanonical molecular dynamics study of the spontaneous alloying(SA),
which is a manifestation of fast atomic diffusion in a nano-sized metal
cluster, is done in terms of a simple two dimensional binary Morse model.
Important features observed by Yasuda and Mori are well reproduced in our
simulation. The temperature dependence and size dependence of the SA phenomena
are extensively explored by examining long time dynamics. The dominant role of
negative heat of solution in completing the SA is also discussed. We point out
that a presence of melting surface induces the diffusion of core atoms even if
they are solid-like. In other words, the {\it surface melting} at substantially
low temperature plays a key role in attaining the SA.Comment: 15 pages, 12 fgures, Submitted to Phys.Rev.
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
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
Thermal expansion in small metal clusters and its impact on the electric polarizability
The thermal expansion coefficients of clusters with and , and
are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics.
Thermal expansion of small metal clusters is considerably larger than that in
the bulk and size-dependent. We demonstrate that the average static electric
dipole polarizability of Na clusters depends linearly on the mean interatomic
distance and only to a minor extent on the detailed ionic configuration when
the overall shape of the electron density is enforced by electronic shell
effects. The polarizability is thus a sensitive indicator for thermal
expansion. We show that taking this effect into account brings theoretical and
experimental polarizabilities into quantitative agreement.Comment: 4 pages, 2 figures, one table. Accepted for publication in Physical
Review Letters. References 10 and 23 update
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