393 research outputs found
Two-dimensional Superfluidity and Localization in the Hard-Core Boson Model: a Quantum Monte Carlo Study
Quantum Monte Carlo simulations are used to investigate the two-dimensional
superfluid properties of the hard-core boson model, which show a strong
dependence on particle density and disorder. We obtain further evidence that a
half-filled clean system becomes superfluid via a finite temperature
Kosterlitz-Thouless transition. The relationship between low temperature
superfluid density and particle density is symmetric and appears parabolic
about the half filling point. Disorder appears to break the superfluid phase up
into two distinct localized states, depending on the particle density. We find
that these results strongly correlate with the results of several experiments
on high- superconductors.Comment: 10 pages, 3 figures upon request, RevTeX version 3, (accepted for
Phys. Rev. B
A Condensation-Ordering Mechanism in Nanoparticle-Catalyzed Peptide Aggregation
Nanoparticles introduced in living cells are capable of strongly promoting
the aggregation of peptides and proteins. We use here molecular dynamics
simulations to characterise in detail the process by which nanoparticle
surfaces catalyse the self- assembly of peptides into fibrillar structures. The
simulation of a system of hundreds of peptides over the millisecond timescale
enables us to show that the mechanism of aggregation involves a first phase in
which small structurally disordered oligomers assemble onto the nanoparticle
and a second phase in which they evolve into highly ordered beta-sheets as
their size increases
Enhanced stability of layered phases in parallel hard-spherocylinders due to the addition of hard spheres
There is increasing evidence that entropy can induce microphase separation in
binary fluid mixtures interacting through hard particle potentials. One such
phase consists of alternating two dimensional liquid-like layers of rods and
spheres. We study the transition from a uniform miscible state to this ordered
state using computer simulations and compare results to experiments and theory.
We conclude that (1) there is stable entropy driven microphase separation in
mixtures of parallel rods and spheres, (2) adding spheres smaller then the rod
length decreases the total volume fraction needed for the formation of a
layered phase, therefore small spheres effectively stabilize the layered phase;
the opposite is true for large spheres and (3) the degree of this stabilization
increases with increasing rod length.Comment: 11 pages, 9 figures. Submitted to Phys. Rev. E. See related website
http://www.elsie.brandeis.ed
Neutron matter at zero temperature with auxiliary field diffusion Monte Carlo
The recently developed auxiliary field diffusion Monte Carlo method is
applied to compute the equation of state and the compressibility of neutron
matter. By combining diffusion Monte Carlo for the spatial degrees of freedom
and auxiliary field Monte Carlo to separate the spin-isospin operators, quantum
Monte Carlo can be used to simulate the ground state of many nucleon systems
(A\alt 100). We use a path constraint to control the fermion sign problem. We
have made simulations for realistic interactions, which include tensor and
spin--orbit two--body potentials as well as three-nucleon forces. The Argonne
and two nucleon potentials plus the Urbana or Illinois
three-nucleon potentials have been used in our calculations. We compare with
fermion hypernetted chain results. We report results of a Periodic Box--FHNC
calculation, which is also used to estimate the finite size corrections to our
quantum Monte Carlo simulations. Our AFDMC results for models of pure
neutron matter are in reasonably good agreement with equivalent Correlated
Basis Function (CBF) calculations, providing energies per particle which are
slightly lower than the CBF ones. However, the inclusion of the spin--orbit
force leads to quite different results particularly at relatively high
densities. The resulting equation of state from AFDMC calculations is harder
than the one from previous Fermi hypernetted chain studies commonly used to
determine the neutron star structure.Comment: 15 pages, 15 tables and 5 figure
First principles simulations of liquid Fe-S under Earth's core conditions
First principles electronic structure calculations, based upon density
functional theory within the generalized gradient approximation and ultra-soft
Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron
and sulfur at Earth's core conditions. We have used a sulfur concentration of
wt, in line with the maximum recent estimates of the sulfur
abundance in the Earth's outer core. The analysis of the structural, dynamical
and electronic structure properties has been used to report on the effect of
the sulfur impurities on the behavior of the liquid. Although pure sulfur is
known to form chains in the liquid phase, we have not found any tendency
towards polymerization in our liquid simulation. Rather, a net S-S repulsion is
evident, and we propose an explanation for this effect in terms of the
electronic structure. The inspection of the dynamical properties of the system
suggests that the sulfur impurities have a negligible effect on the viscosity
of Earth's liquid core.Comment: 24 pages (including 8 figures
Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo
We develop and test Quantum Monte Carlo algorithms which use a``twist'' or a
phase in the wave function for fermions in periodic boundary conditions. For
metallic systems, averaging over the twist results in faster convergence to the
thermodynamic limit than periodic boundary conditions for properties involving
the kinetic energy with the same computational complexity. We determine
exponents for the rate of convergence to the thermodynamic limit for the
components of the energy of coulomb systems. We show results with twist
averaged variational Monte Carlo on free particles, the Stoner model and the
electron gas using Hartree-Fock, Slater-Jastrow, three-body and backflow
wavefunction. We also discuss the use of twist averaging in the grand canonical
ensemble, and numerical methods to accomplish the twist averaging.Comment: 8 figures, 12 page
Capturing the essence of folding and functions of biomolecules using Coarse-Grained Models
The distances over which biological molecules and their complexes can
function range from a few nanometres, in the case of folded structures, to
millimetres, for example during chromosome organization. Describing phenomena
that cover such diverse length, and also time scales, requires models that
capture the underlying physics for the particular length scale of interest.
Theoretical ideas, in particular, concepts from polymer physics, have guided
the development of coarse-grained models to study folding of DNA, RNA, and
proteins. More recently, such models and their variants have been applied to
the functions of biological nanomachines. Simulations using coarse-grained
models are now poised to address a wide range of problems in biology.Comment: 37 pages, 8 figure
Lattice Boltzmann simulations of soft matter systems
This article concerns numerical simulations of the dynamics of particles
immersed in a continuum solvent. As prototypical systems, we consider colloidal
dispersions of spherical particles and solutions of uncharged polymers. After a
brief explanation of the concept of hydrodynamic interactions, we give a
general overview over the various simulation methods that have been developed
to cope with the resulting computational problems. We then focus on the
approach we have developed, which couples a system of particles to a lattice
Boltzmann model representing the solvent degrees of freedom. The standard D3Q19
lattice Boltzmann model is derived and explained in depth, followed by a
detailed discussion of complementary methods for the coupling of solvent and
solute. Colloidal dispersions are best described in terms of extended particles
with appropriate boundary conditions at the surfaces, while particles with
internal degrees of freedom are easier to simulate as an arrangement of mass
points with frictional coupling to the solvent. In both cases, particular care
has been taken to simulate thermal fluctuations in a consistent way. The
usefulness of this methodology is illustrated by studies from our own research,
where the dynamics of colloidal and polymeric systems has been investigated in
both equilibrium and nonequilibrium situations.Comment: Review article, submitted to Advances in Polymer Science. 16 figures,
76 page
Ligand-Receptor Interactions
The formation and dissociation of specific noncovalent interactions between a
variety of macromolecules play a crucial role in the function of biological
systems. During the last few years, three main lines of research led to a
dramatic improvement of our understanding of these important phenomena. First,
combination of genetic engineering and X ray cristallography made available a
simultaneous knowledg of the precise structure and affinity of series or
related ligand-receptor systems differing by a few well-defined atoms. Second,
improvement of computer power and simulation techniques allowed extended
exploration of the interaction of realistic macromolecules. Third, simultaneous
development of a variety of techniques based on atomic force microscopy,
hydrodynamic flow, biomembrane probes, optical tweezers, magnetic fields or
flexible transducers yielded direct experimental information of the behavior of
single ligand receptor bonds. At the same time, investigation of well defined
cellular models raised the interest of biologists to the kinetic and mechanical
properties of cell membrane receptors. The aim of this review is to give a
description of these advances that benefitted from a largely multidisciplinar
approach
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