The SCSE Organic Rankine engine

The engine is the heart of a Power Conversion Subsystem (PCS) located at the focal point of a sun-tracking parabolic dish concentrator. The ORC engine employs a single-stage axial-flow turbine driving a high speed alternator to produce up to 25 kW electrical output at the focus of each dish. The organic working fluid is toluene, circulating in a closed-loop system at temperatures up to 400 C (750 F). Design parameters, system description, predicted performance and program status are described

When do beetles and bugs fly? A unified scheme for describing seasonal flight behaviour of highly dispersing primary aquatic insects

Many authors investigated the dispersal flight of aquatic insects, but the exact length of the seasonal flying periods and its main characteristics have not been determined. A wide spectrum of species must be investigated before drawing general conclusions on seasonal changes about dispersal flight. Seasonal dispersal flight of aquatic beetles and bugs were studied during a 30-week long monitoring period. Insects were attracted to highly polarizing horizontal shiny black plastic sheets. 90 species/taxa and more than 45 000 individuals were captured during the sampling period. Aquatic insects were rising into the air during all periods of the year (from April till October). We hypothesized that species or group of species can be characterized by different seasonal rhythms of their dispersal flight. A unified scheme was established based on seasonal dispersal activity of 45 species to assess the dispersal behaviour. Detailed information about seasonal dispersal of 22 more species, and seasonal dispersal pattern were predicted in cases of further 23 species. In all, three seasonal patterns and twelve sub-patterns were identified based on specific characteristics of flight. The scheme is widely and generally applicable to characterize the seasonal dispersal flight of primarily aquatic insects. To demonstrate this, we performed the classification on previously reported data. Both previous and current results of the flight dispersal studies can be classified in the scheme, and the results are comparable by using this unified categorization

The SCSTPE organic Rankine engine

The organic Rankine cycle engine under consideration for a solar thermal system being developed is described. Design parameters, method of control, performance and cost data are provided for engine power levels up to 80 kWe; efficiency is shown as a function of turbine inlet temperature in the range of 149 C to 427 C

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

<p>Abstract</p> <p>Background</p> <p>A method to estimate ease of synthesis (synthetic accessibility) of drug-like molecules is needed in many areas of the drug discovery process. The development and validation of such a method that is able to characterize molecule synthetic accessibility as a score between 1 (easy to make) and 10 (very difficult to make) is described in this article.</p> <p>Results</p> <p>The method for estimation of the synthetic accessibility score (SAscore) described here is based on a combination of fragment contributions and a complexity penalty. Fragment contributions have been calculated based on the analysis of one million representative molecules from PubChem and therefore one can say that they capture historical synthetic knowledge stored in this database. The molecular complexity score takes into account the presence of non-standard structural features, such as large rings, non-standard ring fusions, stereocomplexity and molecule size. The method has been validated by comparing calculated SAscores with ease of synthesis as estimated by experienced medicinal chemists for a set of 40 molecules. The agreement between calculated and manually estimated synthetic accessibility is very good with <it>r</it>²= 0.89.</p> <p>Conclusion</p> <p>A novel method to estimate synthetic accessibility of molecules has been developed. This method uses historical synthetic knowledge obtained by analyzing information from millions of already synthesized chemicals and considers also molecule complexity. The method is sufficiently fast and provides results consistent with estimation of ease of synthesis by experienced medicinal chemists. The calculated SAscore may be used to support various drug discovery processes where a large number of molecules needs to be ranked based on their synthetic accessibility, for example when purchasing samples for screening, selecting hits from high-throughput screening for follow-up, or ranking molecules generated by various <it>de novo </it>design approaches.</p

Multiscale modeling of a rectifying bipolar nanopore : comparing Poisson-Nernst-Planck to Monte Carlo

In the framework of a multiscale modeling approach, we present a systematic study of a bipolar rectifying nanopore using a continuum and a particle simulation method. The common ground in the two methods is the application of the Nernst-Planck (NP) equation to compute ion transport in the framework of the implicit-water electrolyte model. The difference is that the Poisson-Boltzmann theory is used in the Poisson-Nernst-Planck (PNP) approach, while the Local Equilibrium Monte Carlo (LEMC) method is used in the particle simulation approach (NP+LEMC) to relate the concentration profile to the electrochemical potential profile. Since we consider a bipolar pore which is short and narrow, we perform simulations using two-dimensional PNP. In addition, results of a non-linear version of PNP that takes crowding of ions into account are shown. We observe that the mean field approximation applied in PNP is appropriate to reproduce the basic behavior of the bipolar nanopore (e.g., rectification) for varying parameters of the system (voltage, surface charge, electrolyte concentration, and pore radius). We present current data that characterize the nanopore’s behavior as a device, as well as concentration, electrical potential, and electrochemical potential profiles

pyParaOcean: A System for Visual Analysis of Ocean Data

Visual analysis is well adopted within the field of oceanography for the analysis of model simulations, detection of different phenomena and events, and tracking of dynamic processes. With increasing data sizes and the availability of multivariate dynamic data, there is a growing need for scalable and extensible tools for visualization and interactive exploration. We describe pyParaOcean, a visualization system that supports several tasks routinely used in the visual analysis of ocean data. The system is available as a plugin to Paraview and is hence able to leverage its distributed computing capabilities and its rich set of generic analysis and visualization functionalities. pyParaOcean provides modules to support different visual analysis tasks specific to ocean data, such as eddy identification and salinity movement tracking. These modules are available as Paraview filters and this seamless integration results in a system that is easy to install and use. A case study on the Bay of Bengal illustrates the utility of the system for the study of ocean phenomena and processes.Comment: 8 pages, EnvirVis202

A simulational and theoretical study of the spherical electrical double layer for a size-asymmetric electrolyte: the case of big coions

Monte Carlo simulations of a spherical macroion, surrounded by a size-asymmetric electrolyte in the primitive model, were performed. We considered 1:1 and 2:2 salts with a size ratio of 2 (i.e., with coions twice the size of counterions), for several surface charge densities of the macrosphere. The radial distribution functions, electrostatic potential at the Helmholtz surfaces, and integrated charge are reported. We compare these simulational data with original results obtained from the Ornstein-Zernike integral equation, supplemented by the hypernetted chain/hypernetted chain (HNC/HNC) and hypernetted chain/mean spherical approximation (HNC/MSA) closures, and with the corresponding calculations using the modified Gouy-Chapman and unequal-radius modified Gouy-Chapman theories. The HNC/HNC and HNC/MSA integral equations formalisms show good concordance with Monte Carlo "experiments", whereas the notable limitations of point-ion approaches are evidenced. Most importantly, the simulations confirm our previous theoretical predictions of the non-dominance of the counterions in the size-asymmetric spherical electrical double layer [J. Chem. Phys. 123, 034703 (2005)], the appearance of anomalous curvatures at the outer Helmholtz plane and the enhancement of charge reversal and screening at high colloidal surface charge densities due to the ionic size asymmetry.Comment: 11 pages, 7 figure

A formally exact field theory for classical systems at equilibrium

We propose a formally exact statistical field theory for describing classical fluids with ingredients similar to those introduced in quantum field theory. We consider the following essential and related problems : i) how to find the correct field functional (Hamiltonian) which determines the partition function, ii) how to introduce in a field theory the equivalent of the indiscernibility of particles, iii) how to test the validity of this approach. We can use a simple Hamiltonian in which a local functional transposes, in terms of fields, the equivalent of the indiscernibility of particles. The diagrammatic expansion and the renormalization of this term is presented. This corresponds to a non standard problem in Feynman expansion and requires a careful investigation. Then a non-local term associated with an interaction pair potential is introduced in the Hamiltonian. It has been shown that there exists a mapping between this approach and the standard statistical mechanics given in terms of Mayer function expansion. We show on three properties (the chemical potential, the so-called contact theorem and the interfacial properties) that in the field theory the correlations are shifted on non usual quantities. Some perspectives of the theory are given.Comment: 20 pages, 8 figure

Phase transitions and ordering of confined dipolar fluids

We apply a modified mean-field density functional theory to determine the phase behavior of Stockmayer fluids in slitlike pores formed by two walls with identical substrate potentials. Based on the Carnahan-Starling equation of state, a fundamental-measure theory is employed to incorporate the effects of short-ranged hard sphere - like correlations while the long-ranged contributions to the fluid interaction potential are treated perturbatively. The liquid-vapor, ferromagnetic liquid - vapor, and ferromagnetic liquid - isotropic liquid first-order phase separations are investigated. The local orientational structure of the anisotropic and inhomogeneous ferromagnetic liquid phase is also studied. We discuss how the phase diagrams are shifted and distorted upon varying the pore width.Comment: 15 pages including 8 figure

Beyond Cookie Monster Amnesia:Real World Persistent Online Tracking

Browser fingerprinting is a relatively new method of uniquely identifying browsers that can be used to track web users. In some ways it is more privacy-threatening than tracking via cookies, as users have no direct control over it. A number of authors have considered the wide variety of techniques that can be used to fingerprint browsers; however, relatively little information is available on how widespread browser fingerprinting is, and what information is collected to create these fingerprints in the real world. To help address this gap, we crawled the 10,000 most popular websites; this gave insights into the number of websites that are using the technique, which websites are collecting fingerprinting information, and exactly what information is being retrieved. We found that approximately 69\% of websites are, potentially, involved in first-party or third-party browser fingerprinting. We further found that third-party browser fingerprinting, which is potentially more privacy-damaging, appears to be predominant in practice. We also describe \textit{FingerprintAlert}, a freely available browser extension we developed that detects and, optionally, blocks fingerprinting attempts by visited websites