1,640 research outputs found
Monovalent counterion distributions at highly charged water interfaces: Proton-transfer and Poisson-Boltzmann theory
Surface sensitive synchrotron-X-ray scattering studies reveal the
distributions of monovalent ions next to highly charged interfaces. A lipid
phosphate (dihexadecyl hydrogen-phosphate) was spread as a monolayer at the
air-water interface, containing CsI at various concentrations. Using anomalous
reflectivity off and at the Cs resonance, we provide, for the first
time, spatial counterion distributions (Cs) next to the negatively charged
interface over a wide range of ionic concentrations. We argue that at low salt
concentrations and for pure water the enhanced concentration of hydroniums
HO at the interface leads to proton-transfer back to the phosphate
group by a high contact-potential, whereas high salt concentrations lower the
contact-potential resulting in proton-release and increased surface
charge-density. The experimental ionic distributions are in excellent agreement
with a renormalized-surface-charge Poisson-Boltzmann theory without fitting
parameters or additional assumptions
Monte Carlo simulations of the screening potential of the Yukawa one-component plasma
A Monte Carlo scheme to sample the screening potential H(r) of Yukawa plasmas
notably at short distances is presented. This scheme is based on an importance
sampling technique. Comparisons with former results for the Coulombic
one-component plasma are given. Our Monte Carlo simulations yield an accurate
estimate of H(r) as well for short range and long range interparticle
distances.Comment: to be published in Journal of Physics A: Mathematical and Genera
Free energies of crystalline solids: a lattice-switch Monte Carlo method
We present a method for the direct evaluation of the difference between the
free energies of two crystalline structures, of different symmetry. The method
rests on a Monte Carlo procedure which allows one to sample along a path,
through atomic-displacement-space, leading from one structure to the other by
way of an intervening transformation that switches one set of lattice vectors
for another. The configurations of both structures can thus be sampled within a
single Monte Carlo process, and the difference between their free energies
evaluated directly from the ratio of the measured probabilities of each. The
method is used to determine the difference between the free energies of the fcc
and hcp crystalline phases of a system of hard spheres.Comment: 5 pages Revtex, 3 figure
Equilibrium Sampling From Nonequilibrium Dynamics
We present some applications of an Interacting Particle System (IPS)
methodology to the field of Molecular Dynamics. This IPS method allows several
simulations of a switched random process to keep closer to equilibrium at each
time, thanks to a selection mechanism based on the relative virtual work
induced on the system. It is therefore an efficient improvement of usual
non-equilibrium simulations, which can be used to compute canonical averages,
free energy differences, and typical transitions paths
Polyelectrolyte Multilayering on a Charged Planar Surface
The adsorption of highly \textit{oppositely} charged flexible
polyelectrolytes (PEs) on a charged planar substrate is investigated by means
of Monte Carlo (MC) simulations. We study in detail the equilibrium structure
of the first few PE layers. The influence of the chain length and of a (extra)
non-electrostatic short range attraction between the polycations and the
negatively charged substrate is considered. We show that the stability as well
as the microstructure of the PE layers are especially sensitive to the strength
of this latter interaction. Qualitative agreement is reached with some recent
experiments.Comment: 28 pages; 11 (main) Figs - Revtex4 - Higher resolution Figs can be
obtained upon request. To appear in Macromolecule
Multicanonical Hybrid Monte Carlo: Boosting Simulations of Compact QED
We demonstrate that substantial progress can be achieved in the study of the
phase structure of 4-dimensional compact QED by a joint use of hybrid Monte
Carlo and multicanonical algorithms, through an efficient parallel
implementation. This is borne out by the observation of considerable speedup of
tunnelling between the metastable states, close to the phase transition, on the
Wilson line. We estimate that the creation of adequate samples (with order 100
flip-flops) becomes a matter of half a year's runtime at 2 Gflops sustained
performance for lattices of size up to 24^4.Comment: 15 pages, 8 figure
Spontaneous polarisation of the neutral interface for valence asymmetric coulombic systems
In this paper, we discuss the phenomenon of a spontaneous polarisation of a
neutral hard planar interface for valence asymmetric coulombic systems. Within
a field theoretical description, we account for the existence of non trivial
charge density and electric potential profiles. The analysis of the phenomenon
shows that the effect is related to combinatorics in relation with the
existence of the two independent species cations and anions. This simple and
basic feature is related to the quantum mechanical properties of the system.
The theoretical results are compared with numerical simulations data and are
shown to be in very good agreement, which a fortiori justifies our physical
interpretation.Comment: 12 pages, 11 figure
Monte Carlo simulation and global optimization without parameters
We propose a new ensemble for Monte Carlo simulations, in which each state is
assigned a statistical weight , where is the number of states with
smaller or equal energy. This ensemble has robust ergodicity properties and
gives significant weight to the ground state, making it effective for hard
optimization problems. It can be used to find free energies at all temperatures
and picks up aspects of critical behaviour (if present) without any parameter
tuning. We test it on the travelling salesperson problem, the Edwards-Anderson
spin glass and the triangular antiferromagnet.Comment: 10 pages with 3 Postscript figures, to appear in Phys. Rev. Lett
Application of Multicanonical Multigrid Monte Carlo Method to the Two-Dimensional -Model: Autocorrelations and Interface Tension
We discuss the recently proposed multicanonical multigrid Monte Carlo method
and apply it to the scalar -model on a square lattice. To investigate
the performance of the new algorithm at the field-driven first-order phase
transitions between the two ordered phases we carefully analyze the
autocorrelations of the Monte Carlo process. Compared with standard
multicanonical simulations a real-time improvement of about one order of
magnitude is established. The interface tension between the two ordered phases
is extracted from high-statistics histograms of the magnetization applying
histogram reweighting techniques.Comment: 49 pp. Latex incl. 14 figures (Fig.7 not included, sorry) as
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Multicanonical Multigrid Monte Carlo
To further improve the performance of Monte Carlo simulations of first-order
phase transitions we propose to combine the multicanonical approach with
multigrid techniques. We report tests of this proposition for the
-dimensional field theory in two different situations. First, we
study quantum tunneling for in the continuum limit, and second, we
investigate first-order phase transitions for in the infinite volume
limit. Compared with standard multicanonical simulations we obtain improvement
factors of several resp. of about one order of magnitude.Comment: 12 pages LaTex, 1 PS figure appended. FU-Berlin preprint FUB-HEP 9/9
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