30,220 research outputs found
Parallel computing and the generation of basic plasma data
Comprehensive simulations of the processing plasmas used in semiconductor fabrication will depend on the availability of basic data for many microscopic processes that occur in the plasma and at the surface. Cross sections for electron collisions, a principal mechanism for producing reactive species in these plasmas, are among the most important such data; however, electron-collision cross sections are difficult to measure, and the available data are, at best, sketchy for the polyatomic feed gases of interest. While computational approaches to obtaining such data are thus potentially of significant value, studies of electron collisions with polyatomic gases at relevant energies are numerically intensive. In this article, we report on the progress we have made in exploiting large-scale distributed-memory parallel computers, consisting of hundreds of interconnected microprocessors, to generate electron-collision cross sections for gases of interest in plasma simulations
Three-Dimensional Wave Packet Approach for the Quantum Transport of Atoms through Nanoporous Membranes
Quantum phenomena are relevant to the transport of light atoms and molecules
through nanoporous two-dimensional (2D) membranes. Indeed, confinement provided
by (sub-)nanometer pores enhances quantum effects such as tunneling and zero
point energy (ZPE), even leading to quantum sieving of different isotopes of a
given element. However, these features are not always taken into account in
approaches where classical theories or approximate quantum models are
preferred. In this work we present an exact three-dimensional wave packet
propagation treatment for simulating the passage of atoms through periodic 2D
membranes. Calculations are reported for the transmission of He and He
through graphdiyne as well as through a holey graphene model. For
He-graphdiyne, estimations based on tunneling-corrected transition state theory
are correct: both tunneling and ZPE effects are very important but competition
between each other leads to a moderately small He/He selectivity. Thus,
formulations that neglect one or another quantum effect are inappropriate. For
the transport of He isotopes through leaky graphene, the computed transmission
probabilities are highly structured suggesting widespread selective adsorption
resonances and the resulting rate coefficients and selectivity ratios are not
in agreement with predictions from transition state theory. Present approach
serves as a benchmark for studies of the range of validity of more approximate
methods.Comment: 4 figure
Reactions at surfaces studied by ab initio dynamics calculations
Due to the development of efficient algorithms and the improvement of
computer power it is now possible to map out potential energy surfaces (PES) of
reactions at surfaces in great detail. This achievement has been accompanied by
an increased effort in the dynamical simulation of processes on surfaces. The
paradigm for simple reactions at surfaces -- the dissociation of hydrogen on
metal surfaces -- can now be treated fully quantum dynamically in the molecular
degrees of freedom from first principles, i.e., without invoking any adjustable
parameters. This relatively new field of ab initio dynamics simulations of
reactions at surfaces will be reviewed. Mainly the dissociation of hydrogen on
clean and adsorbate covered metal surfaces and on semiconductor surfaces will
be discussed. In addition, the ab initio molecular dynamics treatment of
reactions of hydrogen atoms with hydrogen-passivated semiconductor surfaces and
recent achievements in the ab initio description of laser-induced desorption
and further developments will be addressed.Comment: 33 pages, 19 figures, submitted to Surf. Sci. Rep. Other related
publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm
On the master equation approach to diffusive grain-surface chemistry: the H, O, CO system
We have used the master equation approach to study a moderately complex
network of diffusive reactions occurring on the surfaces of interstellar dust
particles. This network is meant to apply to dense clouds in which a large
portion of the gas-phase carbon has already been converted to carbon monoxide.
Hydrogen atoms, oxygen atoms, and CO molecules are allowed to accrete onto dust
particles and their chemistry is followed. The stable molecules produced are
oxygen, hydrogen, water, carbon dioxide (CO2), formaldehyde (H2CO), and
methanol (CH3OH). The surface abundances calculated via the master equation
approach are in good agreement with those obtained via a Monte Carlo method but
can differ considerably from those obtained with standard rate equations.Comment: 13 pages, 5 figure
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