Single chain properties of polyelectrolytes in poor solvent

Using molecular dynamics simulations we study the behavior of a dilute solution of strongly charged polyelectrolytes in poor solvents, where we take counterions explicitly into account. We focus on the chain conformational properties under conditions where chain-chain interactions can be neglected, but the counterion concentration remains finite. We investigate the conformations with regard to the parameters chain length, Coulomb interaction strength, and solvent quality, and explore in which regime the competition between short range hydrophobic interactions and long range Coulomb interactions leads to pearl-necklace like structures. We observe that large number and size fluctuations in the pearls and strings lead to only small direct signatures in experimental observables like the single chain form factor. Furthermore we do not observe the predicted first order collapse of the necklace into a globular structure when counterion condensation sets in. We will also show that the pearl-necklace regime is rather small for strongly charged polyelectrolytes at finite densities. Even small changes in the charge fraction of the chain can have a large impact on the conformation due to the delicate interplay between counterion distribution and chain conformation.Comment: 20 pages, 27 figures, needs jpc.sty (included), to appear in Jour. Phys. Chem

Results of detailed thermal analysis of the Dust Detector

This ATM presents the results of a detailed thermal analysis of the Dust Detector. The preliminary analysis presented in ATM-482 recommended that the electronics be housed in the Central Station. Therefore, this analysis predicts only the temperature of the photocells, thermistors and their housing.prepared by R. H. Limbach ; approved by H. Collicott

Structure of Polyelectrolytes in Poor Solvent

We present simulations on charged polymers in poor solvent. First we investigate in detail the dilute concentration range with and without imposed extension constraints. The resulting necklace polymer conformations are analyzed in detail. We find strong fluctuations in the number of pearls and their sizes leading only to small signatures in the form factor and the force-extension relation. The scaling of the peak in the structure factor with the monomer density shows a pertinent different behavior from good solvent chains.Comment: 7 pages, 5 figures. submitted to EP

Detection, tracking and event localization of jet stream features in 4-D atmospheric data

We introduce a novel algorithm for the efficient detection and tracking of features in spatiotemporal atmospheric data, as well as for the precise localization of the occurring genesis, lysis, merging and splitting events. The algorithm works on data given on a four-dimensional structured grid. Feature selection and clustering are based on adjustable local and global criteria, feature tracking is predominantly based on spatial overlaps of the feature's full volumes. The resulting 3-D features and the identified correspondences between features of consecutive time steps are represented as the nodes and edges of a directed acyclic graph, the event graph. Merging and splitting events appear in the event graph as nodes with multiple incoming or outgoing edges, respectively. The precise localization of the splitting events is based on a search for all grid points inside the initial 3-D feature that have a similar distance to two successive 3-D features of the next time step. The merging event is localized analogously, operating backward in time. As a first application of our method we present a climatology of upper-tropospheric jet streams and their events, based on four-dimensional wind speed data from European Centre for Medium-Range Weather Forecasts (ECMWF) analyses. We compare our results with a climatology from a previous study, investigate the statistical distribution of the merging and splitting events, and illustrate the meteorological significance of the jet splitting events with a case study. A brief outlook is given on additional potential applications of the 4-D data segmentation technique

Finite Size Polyelectrolyte Bundles at Thermodynamic Equilibrium

We present the results of extensive computer simulations performed on solutions of monodisperse charged rod-like polyelectrolytes in the presence of trivalent counterions. To overcome energy barriers we used a combination of parallel tempering and hybrid Monte Carlo techniques. Our results show that for small values of the electrostatic interaction the solution mostly consists of dispersed single rods. The potential of mean force between the polyelectrolyte monomers yields an attractive interaction at short distances. For a range of larger values of the Bjerrum length, we find finite size polyelectrolyte bundles at thermodynamic equilibrium. Further increase of the Bjerrum length eventually leads to phase separation and precipitation. We discuss the origin of the observed thermodynamic stability of the finite size aggregates

Polyelectrolyte Bundles

Using extensive Molecular Dynamics simulations we study the behavior of polyelectrolytes with hydrophobic side chains, which are known to form cylindrical micelles in aqueous solution. We investigate the stability of such bundles with respect to hydrophobicity, the strength of the electrostatic interaction, and the bundle size. We show that for the parameter range relevant for sulfonated poly-para-phenylenes (PPP) one finds a stable finite bundle size. In a more generic model we also show the influence of the length of the precursor oligomer on the stability of the bundles. We also point out that our model has close similarities to DNA solutions with added condensing agents, hinting to the possibility that the size of DNA aggregates is under certain circumstances thermodynamically limited.Comment: 10 pages, 8 figure

The influence of Mg doping on the nucleation of self-induced GaN nanowires

GaN nanowires were grown without any catalyst by plasma-assisted molecular beam epitaxy. Under supply of Mg, nanowire nucleation is faster, the areal density of wires increases to a higher value, and nanowire coalescence is more pronounced than without Mg. During nanowire nucleation the Ga desorption was monitored insitu by line-of-sight quadrupolemass spectrometry for various substrate temperatures. Nucleation energies of 4.0±0.3 eV and 3.2±0.3 eV without and with Mg supply were deduced, respectively. This effect has to be taken into account for the fabrication of nanowire devices and could be employed to tune the NW areal density

Molecular Dynamics Simulation of Semiflexible Polyampholyte Brushes - The Effect of Charged Monomers Sequence

Planar brushes formed by end-grafted semiflexible polyampholyte chains, each chain containing equal number of positively and negatively charged monomers is studied using molecular dynamics simulations. Keeping the length of the chains fixed, dependence of the average brush thickness and equilibrium statistics of the brush conformations on the grafting density and the salt concentration are obtained with various sequences of charged monomers. When similarly charged monomers of the chains are arranged in longer blocks, the average brush thickness is smaller and dependence of brush properties on the grafting density and the salt concentration is stronger. With such long blocks of similarly charged monomers, the anchored chains bond to each other in the vicinity of the grafting surface at low grafting densities and buckle toward the grafting surface at high grafting densities.Comment: 8 pages,7 figure

Correlation length of hydrophobic polyelectrolyte solutions

The combination of two techniques (Small Angle X-ray Scattering and Atomic Force Microscopy) has allowed us to measure in reciprocal and real space the correlation length $\xi$ of salt-free aqueous solutions of highly charged hydrophobic polyelectrolyte as a function of the polymer concentration $C_p$, charge fraction $f$ and chain length $N$. Contrary to the classical behaviour of hydrophilic polyelectrolytes in the strong coupling limit, $\xi$ is strongly dependent on $f$. In particular a continuous transition has been observed from $\xi \sim C_p^{-1/2}$ to $\xi\sim C_p^{-1/3}$ when $f$ decreased from 100% to 35%. We interpret this unusual behaviour as the consequence of the two features characterising the hydrophobic polyelectrolytes: the pearl necklace conformation of the chains and the anomalously strong reduction of the effective charge fraction.Comment: 7 pages, 5 figures, submitted to Europhysics Letter

Conductance of the single-electron transistor: A comparison of experimental data with Monte Carlo calculations

We report on experimental results for the conductance of metallic single-electron transistors as a function of temperature, gate voltage and dimensionless conductance. In contrast to previous experiments our transistor layout allows for a direct measurement of the parallel conductance and no ad hoc assumptions on the symmetry of the transistors are necessary. Thus we can make a comparison between our data and theoretical predictions without any adjustable parameter. Even for rather weakly conducting transistors significant deviations from the perturbative results are noted. On the other hand, path integral Monte Carlo calculations show remarkable agreement with experiments for the whole range of temperatures and conductances.Comment: 8 pages, 7 figures, revtex4, corrected typos, submitted to PR