391 research outputs found
On the nature of long-range contributions to pair interactions between charged colloids in two dimensions
We perform a detailed analysis of solutions of the inverse problem applied to
experimentally measured two-dimensional radial distribution functions for
highly charged latex dispersions. The experiments are carried out at high
colloidal densities and under low-salt conditions. At the highest studied
densities, the extracted effective pair potentials contain long-range
attractive part. At the same time, we find that for the best distribution
functions available the range of stability of the solutions is limited by the
nearest neighbour distance between the colloidal particles. Moreover, the
measured pair distribution functions can be explained by purely repulsive pair
potentials contained in the stable part of the solution.Comment: 6 pages, 5 figure
A New Global Ocean Climatology
A new global ocean temperature and salinity climatology is proposed for two time periods: a long time mean using multiple sensor data for the 1900–2017 period and a shorter time mean using only profiling float data for the 2003–2017 period. We use the historical database of World Ocean Database 2018. The estimation approach is novel as an additional quality control procedure is implemented, along with a new mapping algorithm based on Data Interpolating Variational Analysis. The new procedure, in addition to the traditional quality control approach, resulted in low sensitivity in terms of the first guess field choice. The roughness index and the root mean square of residuals are new indices applied to the selection of the free mapping parameters along with sensitivity experiments. Overall, the new estimates were consistent with previous climatologies, but several differences were found. The cause of these discrepancies is difficult to identify due to several differences in the procedures. To minimise these uncertainties, a multi-model ensemble mean is proposed as the least uncertain estimate of the global ocean temperature and salinity climatology
NMR investigations of interactions between anesthetics and lipid bilayers
Interactions between anesthetics (lidocaine and short chain alcohols) and lipid membranes formed by dimyristoylphosphatidylcholine (DMPC) were studied using NMR spectroscopy. The orientational order of lidocaine was investigated using deuterium NMR on a selectively labelled compound whereas segmental ordering in the lipids was probed by two-dimensional 1H-13C separated local field experiments under magic-angle spinning conditions. In addition, trajectories generated in molecular dynamics (MD) computer simulations were used for interpretation of the experimental results. Separate simulations were carried out with charged and uncharged lidocaine molecules. Reasonable agreement between experimental dipolar interactions and the calculated counterparts was observed. Our results clearly show that charged lidocaine affects significantly the lipid headgroup. In particular the ordering of the lipids is increased accompanied by drastic changes in the orientation of the P-N vector in the choline group
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
Operational evaluation of the Mediterranean Monitoring and Forecasting Centre products: implementation and results
A web-based validation platform has been developed at the Istituto Nazionale di Geofisica e Vulcanologia (INGV) for the Near Real Time validation of the MyOcean-Mediterranean Monitoring and Forecasting Centre products (Med-MFC). A network for the collection of the in-situ observations, the nested sub-basin forecasting systems model data (provided by the partners of the Mediterranean Operational Oceanography Network, MOON) and the Sea Surface Temperature (SST) satellite data has been developed and is updated every day with the new available data. The network collects temperature, salinity, currents and sea level data. The validation of the biogeochemical forecast products is done by use of ocean colour satellite data produced for the Mediterranean Sea. All the data are organized in an ad hoc database interfaced with a dedicated software which allows interactive visualizations and statistics (CalVal SW). This tool allows to evaluate NRT products by comparison with independent observations for the first time. The heterogeneous distribution and the scarcity of moored observations reflect with large areas uncovered with measurements. Nevertheless, the evaluation of the forecast at the locations of observations could be very useful to discover sub-regions where the model performances can be improved, thus yielding an important complement to the basin-mean statistics regularly calculated for the Mediterranean MFC products using semi-independent observations
Temperature and density extrapolations in canonical ensemble Monte Carlo simulations
We show how to use the multiple histogram method to combine canonical
ensemble Monte Carlo simulations made at different temperatures and densities.
The method can be applied to study systems of particles with arbitrary
interaction potential and to compute the thermodynamic properties over a range
of temperatures and densities. The calculation of the Helmholtz free energy
relative to some thermodynamic reference state enables us to study phase
coexistence properties. We test the method on the Lennard-Jones fluids for
which many results are available.Comment: 5 pages, 3 figure
Generalized-ensemble Monte carlo method for systems with rough energy landscape
We present a novel Monte Carlo algorithm which enhances equilibrization of
low-temperature simulations and allows sampling of configurations over a large
range of energies. The method is based on a non-Boltzmann probability weight
factor and is another version of the so-called generalized-ensemble techniques.
The effectiveness of the new approach is demonstrated for the system of a small
peptide, an example of the frustrated system with a rugged energy landscape.Comment: Latex; ps-files include
The interplay between shell effects and electron correlations in quantum dots
We use the Path Integral Monte Carlo method to investigate the interplay
between shell effects and electron correlations in single quantum dots with up
to 12 electrons. By use of an energy estimator based on the hypervirial theorem
of Hirschfelder we study the energy contributions of different interaction
terms in detail. We discuss under which conditions the total spin of the
electrons is given by Hund's rule, and the temperature dependence of the
crystallization effects.Comment: 6 pages, 4 figure
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