1,764 research outputs found
Lane-formation vs. cluster-formation in two dimensional square-shoulder systems: A genetic algorithm approach
Introducing genetic algorithms as a reliable and efficient tool to find
ordered equilibrium structures, we predict minimum energy configurations of the
square shoulder system for different values of corona width . Varying
systematically the pressure for different values of we obtain
complete sequences of minimum energy configurations which provide a deeper
understanding of the system's strategies to arrange particles in an
energetically optimized fashion, leading to the competing self-assembly
scenarios of cluster-formation vs. lane-formation.Comment: 5 pages, 6 figure
A Survey of Best Monotone Degree Conditions for Graph Properties
We survey sufficient degree conditions, for a variety of graph properties,
that are best possible in the same sense that Chvatal's well-known degree
condition for hamiltonicity is best possible.Comment: 25 page
Dynamical and quasistatic structural relaxation paths in Pd_(40)Ni_(40)P_(20) glass
By sequential heat treatment of a Pd_(40)Ni_(40)P_(20) metallic glass at temperatures and durations for which
α-relaxation is not possible, dynamic, and quasistatic relaxation paths below the glass transition are
identified via ex situ ultrasonic measurements following each heat treatment. The dynamic
relaxation paths are associated with hopping between nonequilibrium potential energy states of the
glass, while the quasistatic relaxation path is associated with reversible β-relaxation events toward
quasiequilibrium states. These quasiequilibrium states are identified with secondary potential energy
minima that exist within the inherent energy minimum of the glass, thereby supporting the concept
of the sub-basin/metabasin organization of the potential-energy landscape
Why do ultrasoft repulsive particles cluster and crystallize? Analytical results from density functional theory
We demonstrate the accuracy of the hypernetted chain closure and of the
mean-field approximation for the calculation of the fluid-state properties of
systems interacting by means of bounded and positive-definite pair potentials
with oscillating Fourier transforms. Subsequently, we prove the validity of a
bilinear, random-phase density functional for arbitrary inhomogeneous phases of
the same systems. On the basis of this functional, we calculate analytically
the freezing parameters of the latter. We demonstrate explicitly that the
stable crystals feature a lattice constant that is independent of density and
whose value is dictated by the position of the negative minimum of the Fourier
transform of the pair potential. This property is equivalent with the existence
of clusters, whose population scales proportionally to the density. We
establish that regardless of the form of the interaction potential and of the
location on the freezing line, all cluster crystals have a universal Lindemann
ratio L = 0.189 at freezing. We further make an explicit link between the
aforementioned density functional and the harmonic theory of crystals. This
allows us to establish an equivalence between the emergence of clusters and the
existence of negative Fourier components of the interaction potential. Finally,
we make a connection between the class of models at hand and the system of
infinite-dimensional hard spheres, when the limits of interaction steepness and
space dimension are both taken to infinity in a particularly described fashion.Comment: 19 pages, 5 figures, submitted to J. Chem. Phys; new version: minor
changes in structure of pape
Integral equations for simple fluids in a general reference functional approach
The integral equations for the correlation functions of an inhomogeneous
fluid mixture are derived using a functional Taylor expansion of the free
energy around an inhomogeneous equilibrium distribution. The system of
equations is closed by the introduction of a reference functional for the
correlations beyond second order in the density difference from the equilibrium
distribution. Explicit expressions are obtained for energies required to insert
particles of the fluid mixture into the inhomogeneous system. The approach is
illustrated by the determination of the equation of state of a simple,
truncated Lennard--Jones fluid and the analysis of the behavior of this fluid
near a hard wall. The wall--fluid integral equation exhibits complete drying
and the corresponding coexisting densities are in good agreement with those
obtained from the standard (Maxwell) construction applied to the bulk fluid.
Self--consistency of the approach is examined by analyzing the
virial/compressibility routes to the equation of state and the Gibbs--Duhem
relation for the bulk fluid, and the contact density sum rule and the Gibbs
adsorption equation for the hard wall problem. For the bulk fluid, we find good
self--consistency for stable states outside the critical region. For the hard
wall problem, the Gibbs adsorption equation is fulfilled very well near phase
coexistence where the adsorption is large.For the contact density sum rule, we
find some deviationsnear coexistence due to a slight disagreement between the
coexisting density for the gas phase obtained from the Maxwell construction and
from complete drying at the hard wall.Comment: 29 page
The structure of fluid trifluoromethane and methylfluoride
We present hard X-ray and neutron diffraction measurements on the polar
fluorocarbons HCF3 and H3CF under supercritical conditions and for a range of
molecular densities spanning about a factor of ten. The Levesque-Weiss-Reatto
inversion scheme has been used to deduce the site-site potentials underlying
the measured partial pair distribution functions. The orientational
correlations between adjacent fluorocarbon molecules -- which are characterized
by quite large dipole moments but no tendency to form hydrogen bonds -- are
small compared to a highly polar system like fluid hydrogen chloride. In fact,
the orientational correlations in HCF3 and H3CF are found to be nearly as small
as those of fluid CF4, a fluorocarbon with no dipole moment.Comment: 11 pages, 9 figure
Effect of Polydispersity and Anisotropy in Colloidal and Protein Solutions: an Integral Equation Approach
Application of integral equation theory to complex fluids is reviewed, with
particular emphasis to the effects of polydispersity and anisotropy on their
structural and thermodynamic properties. Both analytical and numerical
solutions of integral equations are discussed within the context of a set of
minimal potential models that have been widely used in the literature. While
other popular theoretical tools, such as numerical simulations and density
functional theory, are superior for quantitative and accurate predictions, we
argue that integral equation theory still provides, as in simple fluids, an
invaluable technique that is able to capture the main essential features of a
complex system, at a much lower computational cost. In addition, it can provide
a detailed description of the angular dependence in arbitrary frame, unlike
numerical simulations where this information is frequently hampered by
insufficient statistics. Applications to colloidal mixtures, globular proteins
and patchy colloids are discussed, within a unified framework.Comment: 17 pages, 7 figures, to appear in Interdiscip. Sci. Comput. Life Sci.
(2011), special issue dedicated to Prof. Lesser Blu
Investigator and independent review committee exploratory assessment and verification of tumor response in a non-Hodgkin lymphoma study
Interpretation of endpoints (e.g. overall response rate) in clinical trials depends on the accurate and reliable measurement and identification of tumors. Regulatory agencies recommend blinded reviews of imaging data by independent review committees (IRCs). Differences in response outcomes that arise between IRCs and site investigators raise regulatory/sponsor concerns. Here, we evaluate discrepant tumor response assessments by the IRC and unblinded investigators (complete versus partial response, respectively) occurring in 52 (13% of 393 IRC-assessed responders) of 447 enrolled patients with treatment-naïve non-Hodgkin lymphoma from a randomized study. The IRC and investigators were \u27likely correct\u27 in 73% and 25% of cases, respectively (p \u3c .001). Investigators were more likely to make errors by misinterpreting lymph node data and not utilizing PET results. This post hoc finding suggests a possible role for post-training site evaluation/audit, with retraining as needed, and a specialized consensus committee for concurrent blinded review of site/central data
Nuclear structure of 30S and its implications for nucleosynthesis in classical novae
The uncertainty in the 29P(p,gamma)30S reaction rate over the temperature
range of 0.1 - 1.3 GK was previously determined to span ~4 orders of magnitude
due to the uncertain location of two previously unobserved 3+ and 2+ resonances
in the 4.7 - 4.8 MeV excitation region in 30S. Therefore, the abundances of
silicon isotopes synthesized in novae, which are relevant for the
identification of presolar grains of putative nova origin, were uncertain by a
factor of 3. To investigate the level structure of 30S above the proton
threshold (4394.9(7) keV), a charged-particle spectroscopy and an in-beam
gamma-ray spectroscopy experiments were performed. Differential cross sections
of the 32S(p,t)30S reaction were measured at 34.5 MeV. Distorted wave Born
approximation calculations were performed to constrain the spin-parity
assignments of the observed levels. An energy level scheme was deduced from
gamma-gamma coincidence measurements using the 28Si(3He,n-gamma)30S reaction.
Spin-parity assignments based on measurements of gamma-ray angular
distributions and gamma-gamma directional correlation from oriented nuclei were
made for most of the observed levels of 30S. As a result, the resonance
energies corresponding to the excited states in 4.5 MeV - 6 MeV region,
including the two astrophysically important states predicted previously, are
measured with significantly better precision than before. The uncertainty in
the rate of the 29P(p,gamma)30S reaction is substantially reduced over the
temperature range of interest. Finally, the influence of this rate on the
abundance ratios of silicon isotopes synthesized in novae are obtained via 1D
hydrodynamic nova simulations.Comment: 22 pages, 12 figure
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