Kinetic equations for Stark line shapes

The BBGKY formalism is revisited in the framework of plasma spectroscopy. We address the issue of Stark line shape modeling by using kinetic transport equations. In the most simplified treatment of these equations, triple correlations between an emitter and the perturbing charged particles are neglected and a collisional description of Stark effect is obtained. Here we relax this assumption and retain triple correlations using a generalization of the Kirkwood truncature hypothesis to quantum operator. An application to hydrogen lines is done in the context of plasma diagnostic, and indicates that the neglect of triple correlations can lead to a significant overestimate of the line width.Comment: 13 pages, 1 figur

Prediction of dissolved reactive phosphorus losses from small agricultural catchments: calibration and validation of a parsimonious model

Eutrophication of surface waters due to diffuse phosphorus (P) losses continues to be a severe water quality problem worldwide, causing the loss of ecosystem functions of the respective water bodies. Phosphorus in runoff often originates from a small fraction of a catchment only. Targeting mitigation measures to these critical source areas (CSAs) is expected to be most efficient and cost-effective, but requires suitable tools. <br><br> Here we investigated the capability of the parsimonious Rainfall-Runoff-Phosphorus (RRP) model to identify CSAs in grassland-dominated catchments based on readily available soil and topographic data. After simultaneous calibration on runoff data from four small hilly catchments on the Swiss Plateau, the model was validated on a different catchment in the same region without further calibration. The RRP model adequately simulated the discharge and dissolved reactive P (DRP) export from the validation catchment. Sensitivity analysis showed that the model predictions were robust with respect to the classification of soils into "poorly drained" and "well drained", based on the available soil map. Comparing spatial hydrological model predictions with field data from the validation catchment provided further evidence that the assumptions underlying the model are valid and that the model adequately accounts for the dominant P export processes in the target region. Thus, the parsimonious RRP model is a valuable tool that can be used to determine CSAs. Despite the considerable predictive uncertainty regarding the spatial extent of CSAs, the RRP can provide guidance for the implementation of mitigation measures. The model helps to identify those parts of a catchment where high DRP losses are expected or can be excluded with high confidence. Legacy P was predicted to be the dominant source for DRP losses and thus, in combination with hydrologic active areas, a high risk for water quality

Insights on Water Interaction at the Interface of Nitrogen Functionalized Hydrothermal Carbons

Hydrothermal carbon (HTC) derived from biomass is a class of cost-efficient, eco-friendly functional carbon materials with various potential applications. In this work, solid-state nuclear magnetic resonance (NMR), longitudinal (T1) relaxation time and diffusion NMR were employed to investigate the structure and water dynamics for HTC and nitrogen-functionalized hydrothermal carbon (N-HTC) samples ((N)-HTC). Results showed that the presence of N-functional groups influences the water interaction with (N)-HTC more strongly than surface area, pore size distribution or oxygenated functional groups. Furthermore, the degree of water interaction can be tuned by adjusting the synthesis temperature and the precursor ratio. Water motion was more strongly inhibited in N-HTC than in N-free HTC, thereby suggesting the existence of a differently structured hydration shell around N-HTC particles. In addition, the diffusion data of water in the N-HTC material shows two components that do not exchange on the time scale of the experiment (tens of milliseconds), indicating a significant fraction of slow mobile water that exists inside the structure of N-HTC. 1H–2H isotope exchange and cross-polarization NMR results show this internal water only in a near-surface layer of the N-HTC particles. Based on these findings, a model for water interaction with (N)-HTC particles is proposed

Surface Grafting of Poly(L-glutamates). 3. Block Copolymerization

This paper describes for the first time the synthesis of surface-grafted AB-block copolypeptides, consisting of poly(γ-benzyl L-glutamate) (PBLG) as the A-block and poly(γ-methyl L-glutamate) (PMLG) as the B-block. Immobilized primary amine groups of (γ-aminopropyl)triethoxysilane (APS) on silicon wafers initiated the ring-opening polymerization of N-carboxyanhydrides of glutamic acid esters (NCAs). After removal of the BLG-NCA monomer solution after a certain reaction time, the amine end groups of the formed PBLG blocks acted as initiators for the second monomers. This method provides the possibility of making layered structures of surface-grafted block copolymers with tuned properties. Ellipsometry and small-angle X-ray reflection (SAXR) measurements revealed the thickness of the polypeptide layers ranging from 45-100 Å of the first block to 140-270 Å for the total block copolypeptides. The chemical composition of the blocks was determined by X-ray photoelectron spectroscopy (XPS). In addition, Fourier transform infrared transmission spectroscopy (FT-IR) revealed that the polypeptide main chains of both blocks consisted of pure R-helices. The average orientation of the helices ranging from 22-42° with respect to the substrate within the first block to 31-35° in the second block could be derived with FT-IR as well.

Simultaneous X-Ray and TeV Gamma-Ray Observations of the TeV Blazar Markarian 421 during February and May 2000

In this paper we present the results of simultaneous observations of the TeV blazar Markarian 421 (Mrk 421) at X-ray and TeV Gamma-ray energies with the Rossi X-Ray Timing Explorer (RXTE) and the stereoscopic Cherenkov Telescope system of the HEGRA (High Energy Gamma Ray Astronomy) experiment, respectively. The source was monitored from February 2nd to February 16th and from May 3rd to May 8th, 2000. We discuss in detail the temporal and spectral properties of the source. Remarkably, the TeV observations of February 7th/8th showed statistically significant evidence for substantial TeV flux variability on 30 min time scale. We show the results of modeling the data with a time dependent homogeneous Synchrotron Self-Compton (SSC) model. The X-ray and TeV gamma-ray emission strengths and energy spectra together with the rapid flux variability strongly suggest that the emission volume is approaching the observer with a Doppler factor of 50 or higher. The different flux variability time scales observed at X-rays and TeV Gamma-rays indicate that a more detailed analysis will require inhomogeneous models with several emission zones.Comment: Accepted for Publication in ApJ, 21 Pages, 5 Figure

A spectral line shape analysis of motional stark effect spectra

12th International Congress on Plasma Physics, 25-29 October 2004, Nice (France)Recent observations of MSE spectra carried out on Tore-Supra show discrepancies between experimental and theoretical intensities calculated at equilibrium. We present here a kinetic model, based on the selectivity of excitation cross sections of Stark states in the parabolic basis. Redistribution due to ion-atom collisions among Stark states of level n=3 allow to calculate the population of Stark states. This model permits to improve significantly the agreement between measured and calculated MSE spectra

Domain decomposition for implicit solvation models

International audienceThis article is the first of a series of papers dealing with domain decomposition algorithms for implicit solvent models. We show that, in the framework of the COSMO model, with van der Waals molecular cavities and classical charge distributions, the electrostatic energy contribution to the solvation energy, usually computed by solving an integral equation on the whole surface of the molecular cavity, can be computed more efficiently by using an integral equation formulation of Schwarz's domain decomposition method for boundary value problems. In addition, the so-obtained potential energy surface is smooth, which is a critical property to perform geometry optimization and molecular dynamics simulations. The purpose of this first article is to detail the methodology, set up the theoretical foundations of the approach, and study the accuracies and convergence rates of the resulting algorithms. The full efficiency of the method and its applicability to large molecular systems of biological interest is demonstrated elsewhere