Chemical application of diffusion quantum Monte Carlo

The diffusion quantum Monte Carlo (QMC) method gives a stochastic solution to the Schroedinger equation. This approach is receiving increasing attention in chemical applications as a result of its high accuracy. However, reducing statistical uncertainty remains a priority because chemical effects are often obtained as small differences of large numbers. As an example, the single-triplet splitting of the energy of the methylene molecule CH sub 2 is given. The QMC algorithm was implemented on the CYBER 205, first as a direct transcription of the algorithm running on the VAX 11/780, and second by explicitly writing vector code for all loops longer than a crossover length C. The speed of the codes relative to one another as a function of C, and relative to the VAX, are discussed. The computational time dependence obtained versus the number of basis functions is discussed and this is compared with that obtained from traditional quantum chemistry codes and that obtained from traditional computer architectures

Cumulative Effect of the Application of N and P Fertilizers on Soil Total and Labile Concentrations After 12 Cereal Crops on a Black Vertosol

Soil organic carbon is commonly used as a key indicator of sustainability of farming systems due to effects on nutrient availability, structural stability and its central role in soil biotic processes. Trends in total carbon content (CT) and lability of carbon (CL) in soil have been measured in a long-term nitrogen (N) x phosphorus (P) fertiliser experiment in continuous cereal cropping to assess the effect of increasing crop nutrient supply on soil carbon accretion and partitioning. Increasing N supply in each crop by 80 kg/ha or more was effective in creating significantly different total and labile carbon content

Global MHD simulation of flux transfer events at the high-latitude magnetopause observed by the cluster spacecraft and the SuperDARN radar system

A global magnetohydrodynamic numerical simulation is used to study the large-scale structure and formation location of flux transfer events (FTEs) in synergy with in situ spacecraft and ground-based observations. During the main period of interest on the 14 February 2001 from 0930 to 1100 UT the Cluster spacecraft were approaching the Northern Hemisphere high-latitude magnetopause in the postnoon sector on an outbound trajectory. Throughout this period the magnetic field, electron, and ion sensors on board Cluster observed characteristic signatures of FTEs. A few minutes delayed to these observations the Super Dual Auroral Radar Network (SuperDARN) system indicated flow disturbances in the conjugate ionospheres. These “two-point” observations on the ground and in space were closely correlated and were caused by ongoing unsteady reconnection in the vicinity of the spacecraft. The three-dimensional structures and dynamics of the observed FTEs and the associated reconnection sites are studied by using the Block-Adaptive-Tree-Solarwind-Roe-Upwind-Scheme (BATS-R-US) MHD code in combination with a simple open flux tube motion model (Cooling). Using these two models the spatial and temporal evolution of the FTEs is estimated. The models fill the gaps left by measurements and allow a “point-to-point” mapping between the instruments in order to investigate the global structure of the phenomenon. The modeled results presented are in good correlation with previous theoretical and observational studies addressing individual features of FTEs

Star formation in the inner galaxy: A far-infrared and radio study of two H2 regions

Far-infrared and radio continuum maps have been made of the central 6' of the inner-galaxy HII regions G30.8-0.0 (in the W43 complex) and G25.4-0.2, along with radio and molecular line measurements at selected positions. The purpose of this study is an effort to understand star formation in the molecular ring at 5 kpc in galactic radius. Measurements at several far infrared wavelengths allow the dust temperature structures and total far infrared fluxes to be determined. Comparison of the radio and infrared maps shows a close relationship between the ionized gas and the infrared-emitting material. There is evidence that parts of G30.8 are substantially affected by extinction, even at far-infrared wavelengths. Using radio recombination line and CO line data for G25.4-0.2, the distance ambiguity for this source is resolved. The large distance previously ascribed to the entire complex is found to apply to only one of the two main components. The confusion in distance determination is found to result from an extraordinary near-superposition of two bright HII regions. Using the revised distances of 4.3 kpc for G25.4SE and 12 kpc for G25.4NW, it is found that the latter, which is apparently the fainter of the two sources, is actually the more luminous. The ratio of total luminosity to ionizing luminosity is very similar to that of HII regions in the solar circle. Assuming a coeval population of ionizing stars, a normal initial mass function is indicated

A Cation-π Interaction in the Binding Site of the Glycine Receptor Is Mediated by a Phenylalanine Residue

Cys-loop receptor binding sites characteristically contain many aromatic amino acids. In nicotinic ACh and 5-HT3 receptors, a Trp residue forms a cation-{pi} interaction with the agonist, whereas in GABAA receptors, a Tyr performs this role. The glycine receptor binding site, however, contains predominantly Phe residues. Homology models suggest that two of these Phe side chains, Phe159 and Phe207, and possibly a third, Phe63, are positioned such that they could contribute to a cation-{pi} interaction with the primary amine of glycine. Here, we test this hypothesis by incorporation of a series of fluorinated Phe derivatives using unnatural amino acid mutagenesis. The data reveal a clear correlation between the glycine EC50 value and the cation-{pi} binding ability of the fluorinated Phe derivatives at position 159, but not at positions 207 or 63, indicating a single cation-{pi} interaction between glycine and Phe159. The data thus provide an anchor point for locating glycine in its binding site, and demonstrate for the first time a cation-{pi} interaction between Phe and a neurotransmitter

Star formation in the inner galaxy: A far-infrared and radio study of two H2 regions

Far-infrared and radio continuum maps have been made of the central 6' of the inner-galaxy H II regions G30.8-0.0 (in the W43 complex) and G25.4-02., along with radio and molecular line measurements at selected positions. An effort is made to understand far infrared wavelingths allow the dust temperature structures and total far infrared fluxes to be determined. Comparison of the radio and infrared maps shows a close relationship between the ionized gas and the infrared-emitting material. There is evidence that parts of G30.8 are substantially affected by extinction, even at far-infrared wavelengths. For G25.4-0.2, the radio recombination line and CO line data permit resolution of the distance ambiguity for this source. The confusion in distance determination is found to result from an extraordinary near-superposition of two bright H II regions. Using revised distances of 4.3 kpc for G26.4SE and 12 kpc for G25.4NW, that the latter, which is apparently the fainter of the two sources, is actually the more luminous. Though it is not seen on the Palomar Sky Survey, G25.4SE is easily visible in the 9532A line of S III and is mapped in this line. The ratio of total luminosity to ionizing luminosity is very similar to that of H II regions in the solar circle. Assuming a coeval population of ionizing stars, a normal initial mass function is indicated

An evaluation of metal removal during wastewater treatment: The potential to achieve more stringent final effluent standards

This is the author's accepted manuscript. The final published article is available from the link below. Copyright @ 2011 Taylor & Francis.Metals are of particular importance in relation to water quality, and concern regarding the impact of these contaminants on biodiversity is being encapsulated within the latest water-related legislation such as the Water Framework Directive in Europe and criteria revisions to the Clean Water Act in the United States. This review undertakes an evaluation of the potential of 2-stage wastewater treatment consisting of primary sedimentation and biological treatment in the form of activated sludge processes, to meet more stringent discharge consents that are likely to be introduced as a consequence. The legislation, sources of metals, and mechanisms responsible for their removal are discussed, to elucidate possible pathways by which the performance of conventional processes may be optimized or enhanced. Improvements in effluent quality, achievable by reducing concentrations of suspended solids or biochemical oxygen demand, may also reduce metal concentrations although meeting possible requirements for the removal of copper my be challenging

Spatial calibration of large volume photogrammetry based metrology systems

Photogrammetry systems are used extensively as volumetric measurement tools in a diverse range of applications including gait analysis, robotics and computer generated animation. For precision applications the spatial inaccuracies of these systems are of interest. In this paper, an experimental characterisation of a six camera Vicon T160 photogrammetry system using a high accuracy laser tracker is presented. The study was motivated by empirical observations of the accuracy of the photogrammetry system varying as a function of location within a measurement volume of approximately 100 m3. Error quantification was implemented through simultaneously tracking a target scanned through a sub-volume (27 m3) using both systems. The position of the target was measured at each point of a grid in four planes at different heights. In addition, the effect of the use of passive and active calibration artefacts upon system accuracy was investigated. A convex surface was obtained when considering error as a function of position for a fixed height setting confirming the empirical observations when using either calibration artefact. Average errors of 1.48 mm and 3.95 mm were obtained for the active and passive calibration artefacts respectively. However, it was found that through estimating and applying an unknown scale factor relating measurements, the overall accuracy could be improved with average errors reducing to 0.51 mm and 0.59 mm for the active and passive datasets respectively. The precision in the measurements was found to be less than 10 μm for each axis

Introduction to Workshop on Physics Teaching and the Development of Reasoning

Are physics teachers in high schools, colleges, and universities knowledgeable concerning the reasoning patterns their students use? The personal experiences of many instructors and research carried out during the last few years indicate that a substantial fraction of physics students have difficulty applying functional relationships among variables, considering all necessary combinations of experimental and theoretical conditions of a problem, and examining their own reasoning critically to locate possible errors. The theory of intellectual development formulated by the Swiss psychologist and epistemologist Jean Piaget deals with these matters and can therefore be of help to physics teachers. We have prepared these individualized workshop materials to present the two principal concepts of Piaget’s theory, stages of development and self- regulation, with background and illustrations that will make clear their relevance for physics teaching

Introduction to Workshop on Physics Teaching and the Development of Reasoning

Are physics teachers in high schools, colleges, and universities knowledgeable concerning the reasoning patterns their students use? The personal experiences of many instructors and research carried out during the last few years indicate that a substantial fraction of physics students have difficulty applying functional relationships among variables, considering all necessary combinations of experimental and theoretical conditions of a problem, and examining their own reasoning critically to locate possible errors. The theory of intellectual development formulated by the Swiss psychologist and epistemologist Jean Piaget deals with these matters and can therefore be of help to physics teachers. We have prepared these individualized workshop materials to present the two principal concepts of Piaget’s theory, stages of development and self- regulation, with background and illustrations that will make clear their relevance for physics teaching