Density profiles and surface tensions of polymers near colloidal surfaces

The surface tension of interacting polymers in a good solvent is calculated theoretically and by computer simulations for a planar wall geometry and for the insertion of a single colloidal hard-sphere. This is achieved for the planar wall and for the larger spheres by an adsorption method, and for smaller spheres by a direct insertion technique. Results for the dilute and semi-dilute regimes are compared to results for ideal polymers, the Asakura-Oosawa penetrable-sphere model, and to integral equations, scaling and renormalization group theories. The largest relative changes with density are found in the dilute regime, so that theories based on non-interacting polymers rapidly break down. A recently developed ``soft colloid'' approach to polymer-colloid mixtures is shown to correctly describe the one-body insertion free-energy and the related surface tension

Coarse-graining polymers as soft colloids

We show how to coarse grain polymers in a good solvent as single particles, interacting with density-independent or density-dependent interactions. These interactions can be between the centres of mass, the mid-points or end-points of the polymers. We also show how to extend these methods to polymers in poor solvents and mixtures of polymers. Treating polymers as soft colloids can greatly speed up the simulation of complex many-polymer systems, including polymer-colloid mixtures.Comment: to appear in Physica A, special STATPHYS 2001 edition. Content of invited talk by AA

Accurate effective pair potentials for polymer solutions

Dilute or semi-dilute solutions of non-intersecting self-avoiding walk (SAW) polymer chains are mapped onto a fluid of ``soft'' particles interacting via an effective pair potential between their centers of mass. This mapping is achieved by inverting the pair distribution function of the centers of mass of the original polymer chains, using integral equation techniques from the theory of simple fluids. The resulting effective pair potential is finite at all distances, has a range of the order of the radius of gyration, and turns out to be only moderately concentration-dependent. The dependence of the effective potential on polymer length is analyzed in an effort to extract the scaling limit. The effective potential is used to derive the osmotic equation of state, which is compared to simulation data for the full SAW segment model, and to the predictions of renormalization group calculations. A similar inversion procedure is used to derive an effective wall-polymer potential from the center of mass density profiles near the wall, obtained from simulations of the full polymer segment model. The resulting wall-polymer potential turns out to depend strongly on bulk polymer concentration when polymer-polymer correlations are taken into account, leading to a considerable enhancement of the effective repulsion with increasing concentration. The effective polymer-polymer and wall-polymer potentials are combined to calculate the depletion interaction induced by SAW polymers between two walls. The calculated depletion interaction agrees well with the ``exact'' results from much more computer-intensive direct simulation of the full polymer-segment model, and clearly illustrates the inadequacy -- in the semi-dilute regime -- of the standard Asakura-Oosawa approximation based on the assumption of non-interacting polymer coils.Comment: 18 pages, 24 figures, ReVTeX, submitted to J. Chem. Phy

Towards modular compilers for effects

Compilers are traditionally factorised into a number of separate phases, such as parsing, type checking, code generation, etc. However, there is another potential factorisation that has received comparatively little attention: the treatment of separate language features, such as mutable state, input/output, exceptions, concurrency and so forth. In this article we focus on the problem of modular compilation, in which the aim is to develop compilers for separate language features independently, which can then be combined as required. We summarise our progress to date, issues that have arisen, and further wor

Can Polymer Coils be modeled as "Soft Colloids"?

We map dilute or semi-dilute solutions of non-intersecting polymer chains onto a fluid of ``soft'' particles interacting via a concentration dependent effective pair potential, by inverting the pair distribution function of the centers of mass of the initial polymer chains. A similar inversion is used to derive an effective wall-polymer potential; these potentials are combined to successfully reproduce the calculated exact depletion interaction induced by non-intersecting polymers between two walls. The mapping opens up the possibility of large-scale simulations of polymer solutions in complex geometries.Comment: 4 pages, 3 figures ReVTeX[epsfig,multicol,amssymb] references update

A regional ocean circulation model for the mid-Cretaceous North Atlantic Basin: implications for black shale formation

High concentrations of organic matter accumulated in marine sediments during Oceanic Anoxic Events (OAEs) in the Cretaceous. Model studies examining these events invariably make use of global ocean circulation models. In this study, a regional model for the North Atlantic Basin during OAE2 at the Cenomanian-Turonian boundary has been developed. A first order check of the results has been performed by comparison with the results of a recent global Cenomanian CCSM3 run, from which boundary and initial conditions were obtained. The regional model is able to maintain tracer patterns and to produce velocity patterns similar to the global model. The sensitivity of the basin tracer and circulation patterns to changes in the geometry of the connections with the global ocean is examined with three experiments with different bathymetries near the sponges. Different geometries turn out to have little effect on tracer distribution, but do affect circulation and upwelling patterns. The regional model is also used to test the hypothesis that ocean circulation may have been behind the deposition of black shales during OAEs. Three scenarios are tested which are thought to represent pre-OAE, OAE and post-OAE situations. Model results confirm that Pacific intermediate inflow together with coastal upwelling could have enhanced primary production during OAE2. A low sea level in the pre-OAE scenario could have inhibited large scale black shale formation, as could have the opening of the Equatorial Atlantic Seaway in the post-OAE scenario

Symbolic Reachability Analysis of B through ProB and LTSmin

We present a symbolic reachability analysis approach for B that can provide a significant speedup over traditional explicit state model checking. The symbolic analysis is implemented by linking ProB to LTSmin, a high-performance language independent model checker. The link is achieved via LTSmin's PINS interface, allowing ProB to benefit from LTSmin's analysis algorithms, while only writing a few hundred lines of glue-code, along with a bridge between ProB and C using ZeroMQ. ProB supports model checking of several formal specification languages such as B, Event-B, Z and TLA. Our experiments are based on a wide variety of B-Method and Event-B models to demonstrate the efficiency of the new link. Among the tested categories are state space generation and deadlock detection; but action detection and invariant checking are also feasible in principle. In many cases we observe speedups of several orders of magnitude. We also compare the results with other approaches for improving model checking, such as partial order reduction or symmetry reduction. We thus provide a new scalable, symbolic analysis algorithm for the B-Method and Event-B, along with a platform to integrate other model checking improvements via LTSmin in the future

When Are Multidimensional Data Unidimensional Enough for Structural Equation Modeling?:An Evaluation of the DETECT Multidimensionality Index

In structural equation modeling (SEM), researchers need to evaluate whether item response data, which are often multidimensional, can be modeled with a unidimensional measurement model without seriously biasing the parameter estimates. This issue is commonly addressed through testing the fit of a unidimensional model specification, a strategy previously determined to be problematic. As an alternative to the use of fit indexes, we considered the utility of a statistical tool that was expressly designed to assess the degree of departure from unidimensionality in a data set. Specifically, we evaluated the ability of the DETECT “essential unidimensionality” index to predict the bias in parameter estimates that results from misspecifying a unidimensional model when the data are multidimensional. We generated multidimensional data from bifactor structures that varied in general factor strength, number of group factors, and items per group factor; a unidimensional measurement model was then fit and parameter bias recorded. Although DETECT index values were generally predictive of parameter bias, in many cases, the degree of bias was small even though DETECT indicated significant multidimensionality. Thus we do not recommend the stand-alone use of DETECT benchmark values to either accept or reject a unidimensional measurement model. However, when DETECT was used in combination with additional indexes of general factor strength and group factor structure, parameter bias was highly predictable. Recommendations for judging the severity of potential model misspecifications in practice are provided.<br/

Single-photon-emitting optical centers in diamond fabricated upon Sn implantation

The fabrication of luminescent defects in single-crystal diamond upon Sn implantation and annealing is reported. The relevant spectral features of the optical centers (emission peaks at 593.5 nm, 620.3 nm, 630.7 nm and 646.7 nm) are attributed to Sn-related defects through the correlation of their photoluminescence (PL) intensity with the implantation fluence. Single Sn-related defects were identified and characterized through the acquisition of their second-order auto-correlation emission functions, by means of Hanbury-Brown-Twiss interferometry. The investigation of their single-photon emission regime as a function of excitation laser power revealed that Sn-related defects are based on three-level systems with a 6 ns radiative decay lifetime. In a fraction of the studied centers, the observation of a blinking PL emission is indicative of the existence of a dark state. Furthermore, absorption dependence from the polarization of the excitation radiation with about 45 percent contrast was measured. This work shed light on the existence of a new optical center associated with a group-IV impurity in diamond, with similar photo-physical properties to the already well-known Si-V and Ge-V emitters, thus providing results of interest from both the fundamental and applicative points of view.Comment: 10 pages, 4 figure

On the use of mass-conserving wind fields in chemistry-transport models

A new method has been developed that provides mass-conserving wind fields for global chemistry-transport models. In previous global Eulerian modeling studies a mass-imbalance was found between the model mass transport and the surface pressure tendencies. Several methods have been suggested to correct for this imbalance, but so far no satisfactory solution has been found. Our new method solves these problems by using the wind fields in a spherical harmonical form (divergence and vorticity) by mimicing the physics of the weather forecast model as closely as possible. A 3-D chemistry-transport model was used to show that the calculated ozone fields with the new processing method agree remarkably better with ozone observations in the upper troposphere and lower stratosphere. In addition, the calculated age of air in the lower stratosphere show better agreement with observations, although the air remains still too young in the extra-tropical stratosphere