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2.
S. Vogel J. Hutter T. H. Fischer H. P. Lüthi 《International journal of quantum chemistry》1993,45(6):665-678
A program to optimize the structure of large molecules at the Hartree–Fock level of theory running concurrently on a network of workstations is presented. Problems encountered in obtaining nearly optimal speedup and their solutions are discussed. A simple scheduling algorithm is presented that enables up to 99.5% of the code to run in parallel. © 1993 John Wiley & Sons, Inc. 相似文献
3.
Pirjo Sainio Irma Mäkinen Jaap-Willem Hutter Theo den Ouden Mikael Krysell 《Accreditation and quality assurance》2006,11(3):116-121
The international joint project HYCREF (Contract No. G6RD-CT-2002-00854), funded by the European Commission in the 5th Framework programme, aimed to develop methods to prepare homogeneous and stable reference materials of water, soil, and waste contaminated with mineral oil hydrocarbons and to certify the mineral oil content by gas chromatographic methods. The results of a feasibility study for the preparation of three soil reference materials are discussed in this paper, and for the preparation of three waste reference materials in the second part (Koch et al., Accred Qual Assur submitted for publication). The soil materials were selected to represent different soil types and contamination levels. The project plan set three requirements for these reference materials: uncertainty in the mineral oil content resulting from the certification exercise <5%, a sample inhomogeneity of <3% and a minimum long-term stability of 5 years. For the most part, these requirements were met within this project. 相似文献
4.
Nanosensors based on responsive polymer brushes and gold nanoparticle enhanced transmission surface plasmon resonance spectroscopy 总被引:4,自引:0,他引:4
Tokareva I Minko S Fendler JH Hutter E 《Journal of the American Chemical Society》2004,126(49):15950-15951
Swelling (and shrinking) of poly(2-vinylpyridine), P2VP, polymer brushes, caused by pH changes, could be readily monitored by transmission surface plasmon resonance, T-SPR, spectroscopy. Gold nanoparticles attached to the P2VP polymer brushes dramatically enhanced the pH-induced shift in the T-SPR absorption spectra. (A 50 nm shift of the absorption maximum of the T-SPR spectrum of the supporting gold nanoislands was observed upon changing the pH from 5.0 to 2.0, corresponding to a swelling of the polymer brushes from 8.1 +/- 0.7 to 24.0 +/- 2.0 nm. Same shift in the opposite direction was observed upon changing the pH from 2.0 to 5.0.) 相似文献
5.
Pollak C Malic B Kosec M Javoric S Hutter H 《Analytical and bioanalytical chemistry》2002,374(4):608-613
Chemical solution-deposited thin films of PbZr(0.53)Ti(0.47)O(3)/La(0.5)Sr(0.5)CoO(3) on Pt/TiO(2)/SiO(2)/Si substrates have been investigated by dynamic SIMS. The PbZr(0.53)Ti(0.47)O(3) (PZT) is intended to serve as a ferroelectric layer for microelectronic or microelectromechanical applications; conducting La(0.5)Sr(0.5)CoO(3) (LSCO) is a buffer layer intended to eliminate fatigue effects which usually occur at the Pt/PZT interface. Depth profiles of the main components were obtained and revealed that significant diffusion occurred during the deposition and crystallisation processes. Two types of sample, with different thickness of PZT and different types of poly(vinyl alcohol) (PVA) added to the LSCO precursor, were investigated. 相似文献
6.
M. G. Wolkenstein H. Hutter M. Grasserbauer 《Analytical and bioanalytical chemistry》1998,361(6-7):722-724
Efforts towards using advanced computer graphics for improved visualization of three-dimensional (3-D) secondary ion mass spectrometry (SIMS) data are described. The application of the Visualization Toolkit (vtk), a freely available C++ class library for 3-D graphics and visualization for both PC and Unix systems, is demonstrated. Various available algorithms are used to analyze and visualize features otherwise hidden within data. A selection of examples is presented to demonstrate the capabilities of data visualization. 相似文献
7.
C. Brunner H. Hutter K. Piplits M. Gritsch G. Pöckl M. Grasserbauer 《Analytical and bioanalytical chemistry》1998,361(6-7):667-671
Non-metallic impurities or phases are often unintentional but important constituents in steel – they primarily influence
the properties and behavior of the material by forming crystallization nuclei during the solidification process of the molten
material. The kind, formation and spatial distribution of these inclusions has been investigated in this work by 2D SIMS,
depth profiling and scanning SIMS. These non-metallic phases can be divided into oxides, nitrides, carbides, sulfides and
gas bubbles. Probably the most important phase, the oxygenic, results from reactions of the molten bath with the ambient air
and from the admixture of de-oxidation components. The investigated HSS specimen exhibits two different classes of inclusions.
The first class mainly contains sulfide precipitates and differs widely from the second. The latter exhibits a spherical structure
with the outer sphere combining the oxygenic precipitation and the core containing nitrides and sulfides. Due to the small
size of the inclusions, they have been investigated by high resolution scanning SIMS to separate the different phases.
Received: 30 July 1997 / Revised: 9 February 1998 / Accepted: 15 February 1998 相似文献
8.
The fluid motion of an assemblage of cohesionless granules is governed by the balance laws of mass, momentum and energy and is special because due to the variability of the mean free path of the particles the density is not preserved and the particle fluctuation energy (= granular temperature) is determined together with the mean fields. Constitutive equations are postulated for the dispersive pressure, viscosity, thermal diffusivity and energy annihilation rate in terms of the mean free path length, the time of encounter between two collisions and geometric and dynamic quantities via dimensional arguments. The model defines the time of encounter to consist of the free flying time between collisions plus the contact duration. The inclusion of the latter brings in the elasticity of the particles and introduces a relaxation mechanism that explains the typical behaviour of shear and fluidized layers better than has been done by previous models. 相似文献
9.
A. R. Hutter R. J. Larsen H. Maring J. T. Merrill 《Journal of Radioanalytical and Nuclear Chemistry》1995,193(2):309-318
Continuous measurements of atmospheric222Rn were made for the past three years by the Environmental Measurements Laboratory (EML) at the Atmosphere/Ocean Chemistry Experiment site located at Tudor Hill, Bermuda and at the National Oceanic and Atmospheric Administration/Climate Monitoring and Diagnostics Laboratory Mauna Loa Observatory. The222Rn analyzer is based on the two-filter tube method. At the Bermuda site, monthly median222Rn concentration range from 50 to 700 mBq m–3, and the concentrations vary seasonally, with a maximum in the winter and a minimum in the summer. The concentrations are significantly elevated when local winds traverse the island. At MLO, monthly median222Rn concentrations range from 100 mBq m–3 during the fall months to 400 mBq m–3 during the spring months. The springtime maximum values correspond to periods of rapid transport in the free troposphere from the Asian continent, corroborated by backward air mass trajectories. The222Rn data are also used to help decipher local daily upslope/downslope conditions present at MLO. This study illustrates the value of atmospheric222Rn monitoring, when screened through the filter of local meteorology, in studying the transport of continental air to the oceans, as well as the dynamics of local meteorological effects. 相似文献
10.
Dietmar Krämer Erwin Rosenberg Achim Krug Robert Kellner Wolfgang Hutter Werner Hampel 《Mikrochimica acta》1994,116(4):183-189
Chloride is determined indirectly by Spectrophotometric flow injection analysis. Two systems are compared, both based on the principle of ion exchange of easily detectable anions versus chloride from suitable mercury salts. The first method is based on the exchange of chloride with chloranilate which is detected at 332 nm or at 306 nm in neutral or in acidic medium respectively. In the second case, chloride reacts with Hg(SCN)2. The liberated thiocyanate forms a strongly coloured complex with Fe(III) in acidic solution with an absorption maximum at 460 nm. Both methods have a detection limit of about 5 mol Cl–/l (175 ng/ml). In the case of the thiocyanate method, the relative standard deviation is about 2% (7 measurements) in the range of 5 to 150 mol/l and decreases significantly to a value of approximately 0.2% at higher concentrations; for the chloranilate method it is 10% for lower and about 1% for higher concentrations respectively. 相似文献