86 research outputs found
Crossover effects in the Wolf-Villain model of epitaxial growth in 1+1 and 2+1 dimensions
A simple model of epitaxial growth proposed by Wolf and Villain is
investigated using extensive computer simulations. We find an unexpectedly
complex crossover behavior of the original model in both 1+1 and 2+1
dimensions. A crossover from the effective growth exponent to is observed in 1+1
dimensions, whereas additional crossovers, which we believe are to the scaling
behavior of an Edwards--Wilkinson type, are observed in both 1+1 and 2+1
dimensions. Anomalous scaling due to power--law growth of the average step
height is found in 1+1 D, and also at short time and length scales in 2+1~D.
The roughness exponents obtained from the
height--height correlation functions in 1+1~D () and 2+1~D
() cannot be simultaneously explained by any of the continuum
equations proposed so far to describe epitaxial growth.Comment: 11 pages, REVTeX 3.0, IC-DDV-93-00
Unconventional MBE Strategies from Computer Simulations for Optimized Growth Conditions
We investigate the influence of step edge diffusion (SED) and desorption on
Molecular Beam Epitaxy (MBE) using kinetic Monte-Carlo simulations of the
solid-on-solid (SOS) model. Based on these investigations we propose two
strategies to optimize MBE growth. The strategies are applicable in different
growth regimes: During layer-by-layer growth one can exploit the presence of
desorption in order to achieve smooth surfaces. By additional short high flux
pulses of particles one can increase the growth rate and assist layer-by-layer
growth. If, however, mounds are formed (non-layer-by-layer growth) the SED can
be used to control size and shape of the three-dimensional structures. By
controlled reduction of the flux with time we achieve a fast coarsening
together with smooth step edges.Comment: 19 pages, 7 figures, submitted to Phys. Rev.
Observation and Assignment of Silent and Higher Order Vibrations in the Infrared Transmission of C60 Crystals
We report the measurement of infrared transmission of large C60 single
crystals. The spectra exhibit a very rich structure with over 180 vibrational
absorptions visible in the 100 - 4000 cm-1 range. Many silent modes are
observed to have become weakly IR-active. We also observe a large number of
higher order combination modes. The temperature (77K - 300K) and pressure (0 -
25KBar) dependencies of these modes were measured and are presented. Careful
analysis of the IR spectra in conjunction with Raman scattering data showing
second order modes and neutron scattering data, allow the selection of the 46
vibrational modes C60. We are able to fit *all* of the first and second order
data seen in the present IR spectra and the previously published Raman data
(~300 lines total), using these 46 modes and their group theory allowed second
order combinations.Comment: REVTEX v3.0 in LaTeX. 12 pages. 8 Figures by request. c60lon
Wetting films on chemically heterogeneous substrates
Based on a microscopic density functional theory we investigate the
morphology of thin liquidlike wetting films adsorbed on substrates endowed with
well-defined chemical heterogeneities. As paradigmatic cases we focus on a
single chemical step and on a single stripe. In view of applications in
microfluidics the accuracy of guiding liquids by chemical microchannels is
discussed. Finally we give a general prescription of how to investigate
theoretically the wetting properties of substrates with arbitrary chemical
structures.Comment: 56 pages, RevTeX, 20 Figure
Monte Carlo Methods for Estimating Interfacial Free Energies and Line Tensions
Excess contributions to the free energy due to interfaces occur for many
problems encountered in the statistical physics of condensed matter when
coexistence between different phases is possible (e.g. wetting phenomena,
nucleation, crystal growth, etc.). This article reviews two methods to estimate
both interfacial free energies and line tensions by Monte Carlo simulations of
simple models, (e.g. the Ising model, a symmetrical binary Lennard-Jones fluid
exhibiting a miscibility gap, and a simple Lennard-Jones fluid). One method is
based on thermodynamic integration. This method is useful to study flat and
inclined interfaces for Ising lattices, allowing also the estimation of line
tensions of three-phase contact lines, when the interfaces meet walls (where
"surface fields" may act). A generalization to off-lattice systems is described
as well.
The second method is based on the sampling of the order parameter
distribution of the system throughout the two-phase coexistence region of the
model. Both the interface free energies of flat interfaces and of (spherical or
cylindrical) droplets (or bubbles) can be estimated, including also systems
with walls, where sphere-cap shaped wall-attached droplets occur. The
curvature-dependence of the interfacial free energy is discussed, and estimates
for the line tensions are compared to results from the thermodynamic
integration method. Basic limitations of all these methods are critically
discussed, and an outlook on other approaches is given
Automated Structure Solution with the PHENIX Suite
Significant time and effort are often required to solve and complete a macromolecular crystal structure. The development of automated computational methods for the analysis, solution and completion of crystallographic structures has the potential to produce minimally biased models in a short time without the need for manual intervention. The PHENIX software suite is a highly automated system for macromolecular structure determination that can rapidly arrive at an initial partial model of a structure without significant human intervention, given moderate resolution and good quality data. This achievement has been made possible by the development of new algorithms for structure determination, maximum-likelihood molecular replacement (PHASER), heavy-atom search (HySS), template and pattern-based automated model-building (RESOLVE, TEXTAL), automated macromolecular refinement (phenix.refine), and iterative model-building, density modification and refinement that can operate at moderate resolution (RESOLVE, AutoBuild). These algorithms are based on a highly integrated and comprehensive set of crystallographic libraries that have been built and made available to the community. The algorithms are tightly linked and made easily accessible to users through the PHENIX Wizards and the PHENIX GUI
Multi-ancestry transcriptome-wide association analyses yield insights into tobacco use biology and drug repurposing
Most transcriptome-wide association studies (TWASs) so far focus on European ancestry and lack diversity. To overcome this limitation, we aggregated genome-wide association study (GWAS) summary statistics, whole-genome sequences and expression quantitative trait locus (eQTL) data from diverse ancestries. We developed a new approach, TESLA (multi-ancestry integrative study using an optimal linear combination of association statistics), to integrate an eQTL dataset with a multi-ancestry GWAS. By exploiting shared phenotypic effects between ancestries and accommodating potential effect heterogeneities, TESLA improves power over other TWAS methods. When applied to tobacco use phenotypes, TESLA identified 273 new genes, up to 55% more compared with alternative TWAS methods. These hits and subsequent fine mapping using TESLA point to target genes with biological relevance. In silico drug-repurposing analyses highlight several drugs with known efficacy, including dextromethorphan and galantamine, and new drugs such as muscle relaxants that may be repurposed for treating nicotine addiction
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