Towards Reduced Basis Approaches in ab initio Electronic Structure Computations

Due to the high dimensionality of the spaces where the problems are set, adapted discretization basis are often advocated in complex physical problems (Navier–Stokes equations, solid mecanics, ab initio electronic structure computations) to express the solution in terms of solution of similar (but easier to solve) problems. However, very few mathematical studies have been undertaken to asses the numerical properties of these approximations. Within this context, we will present in this paper an overview of the tools required to develop more rigorous reduced basis approaches for quantum chemistry: a posteriori numerical analysis and fast exponential decay of the n-width of the solution set.     

Study and experimental validation of the calculation of the ECT signal induced by a minute crack using a FEM–BIM combination

A combination of the boundary integral (BIM) and finite element (FEM) methods is presented for the calculation of the signal induced by small cracks. This approach—by preserving the attractive properties of both methods—allows considering a large variety of probe structures while the computation time remains low, especially if the signal of a complete scan is calculated. To validate the calculation results, experiments are carried out using a large number of minute cracks. The good agreement obtained between the measured and calculated data shows the applicability of the presented method.     

Mapping sky and surface luminance distribution using a flux mapper

A prototype, all-sky flux mapper has been developed at the Solar Energy Research Institute (SERI). The flux mapper is a video system which provides a rapid, real time processing of daylightning luminance data. The system uses an orthographic-projection fish-eye lens to project the entire image of a 180° field onto a vidicon target. The signal is then digitized and may be plotted as equal brightness comtours or recorded on tape for later analysis. The system has great potential for use in delineating illuminance distribution of the sky and of interior spaces.     

Radiosity for dynamic scenes in flatland with the visibility complex

The radiosity method is particularly suitable for global illumination calculations in static environments. Nonetheless, recent applications of image synthesis such as architectural simulation or lighting design require the ability to modify environments. Previous methods have attempted to deal with dynamic environments (environments where the geometry, the material properties, etc., can change)but still suffer some limitations in the case of moving objects. One of the main problems remaining is the efficient and accurate detection of which form factors must really be recomputed, since their calculation is the most time-consuming part of the radiosity method. To correctly understand and solve this problem, we start with a method in 2D for polygonal scenes using the visibility complex. It is a powerful data structure representing the visibility relationships between objects in the plane. We have developed and implemented an algorithm which uses this structure to efficiently compute the discontinuity mesh and the form factors for static scenes. We also propose an extension to our algorithm to efficiently update only the modified form factors when an object is moving. This approach enhances our understanding and will hopefully lead to efficient solutions in 3D.     

Un modèle statistique pour les échos réverbérés par une surface fluctuante aléatoire

The authors have treated a statistical model which describes time intervals distribution between successive echos scattered by a fluctuating surface. A sonar signal scattered by sea surface is taken as a practical example. It is shown that scattered echos are achieved by random deleting of transmitted signals.     

Isolation of a lactone,structurally related to the esterifying acids of pyrrolizidine alkaloids,from the costal fringes of male Ithomiinae

Adult male Ithomiinae feed at plants containing pyrrolizidine alkaloids. Certain species secrete on hairs of the costal fringe, a specialized organ on their hindwings, a novel -lactone structurally related to the unusual branched-chain acids that are unique to these alkaloids.     

Poly(β-malic acid) : a new polymeric drug-carrier

Summary Poly(-malic acid) is a new synthetic functional polyester of the poly(-hydroxy-acid)-type whose properties are investigated in regard to possible uses as bioresorbable polyvalent drug-carrier. Degradation of polymer chains in 0.15 N phosphate buffer at pH=7.5 is monitored by aqueous GPC on SEPHADEX gels and by enzymatic titration of ultimate degradation products. It is shown that the rate of degradation obeys first order kinetics at the begining and that poly(-malic acid) degrades to malic acid at last.Presented at the 26th IUPAC Microsymposium on Macromolecules: Polymers in Medicine and Biology, Prague, July 9–12, 1984     

Engineered polymeric nanoparticles for soil remediation

Hydrophobic organic groundwater contaminants, such as polynuclear aromatic hydrocarbons (PAHs), sorb strongly to soils and are difficult to remove. We report here on the synthesis of amphiphilic polyurethane (APU) nanoparticles for use in remediation of soil contaminated with PAHs. The particles are made of polyurethane acrylate anionomer (UAA) or poly(ethylene glycol)-modified urethane acrylate (PMUA) precursor chains that can be emulsified and cross-linked in water. The resulting particles are of colloidal size (17-97 nm as measured by dynamic light scattering). APU particles have the ability to enhance PAH desorption and transport in a manner comparable to that of surfactant micelles, but unlike the surface-active components of micelles, the individual cross-linked precursor chains in APU particles are not free to sorb to the soil surface. Thus, the APU particles are stable independent of their concentration in the aqueous phase. In this paper we show that APU particles can be engineered to achieve desired properties. Our experimental results show that the APU particles can be designed to have hydrophobic interior regions that confer a high affinity for phenanthrene (PHEN) and hydrophilic surfaces that promote particle mobility in soil. The affinity of APU particles for contaminants such as PHEN can be controlled by changing the size of the hydrophobic segment used in the chain synthesis. The mobility of colloidal APU suspensions in soil is controlled by the charge density or the size of the pendent water-soluble chains that reside on the particle surface. Exemplary results are provided illustrating the influence of alternative APU particle formulations with respect to their efficacy for contaminant removal. The ability to control particle properties offers the potential to produce different nanoparticles optimized for varying contaminant types and soil conditions.     

Transcutaneous Blood Flow Measurements Using Pseudorandom Noise Doppler System

In order to obviate the limitations of the conventional coherent ultrasonic Doppler flowmeters we have developed a new device. In this apparatus the continuous wave is replaced by a pseudorandom signal. We show, both theoretically (Waag et al. [12]) and experimentally, that the pseudorandom system offers advantages. The most important result concerns the improvement of the signal-to-noise ratio which can be as large as 20 dB. Furthermore, it is possible to decrease the frequency and the distance ambiguity by a factor of two. Compared to the "random noise flowmeter" (Newhouse et al. [7], Jethwa et al. [5]) our system measures flow near the wall of vessels or in ultrasonic field in which there are important fixed echoes. To illustrate the feasibility of this new device, we show some results obtained by the transcutaneous method.