Do we see what we should see? Describing non-covalent interactions in protein structures including precision

The power of X-ray crystal structure analysis as a technique is to `see where the atoms are'. The results are extensively used by a wide variety of research communities. However, this `seeing where the atoms are' can give a false sense of security unless the precision of the placement of the atoms has been taken into account. Indeed, the presentation of bond distances and angles to a false precision (i.e. to too many decimal places) is commonplace. This article has three themes. Firstly, a basis for a proper representation of protein crystal structure results is detailed and demonstrated with respect to analyses of Protein Data Bank entries. The basis for establishing the precision of placement of each atom in a protein crystal structure is non-trivial. Secondly, a knowledge base harnessing such a descriptor of precision is presented. It is applied here to the case of salt bridges, i.e. ion pairs, in protein structures; this is the most fundamental place to start with such structure-precision representations since salt bridges are one of the tenets of protein structure stability. Ion pairs also play a central role in protein oligomerization, molecular recognition of ligands and substrates, allosteric regulation, domain motion and alpha-helix capping. A new knowledge base, SBPS (Salt Bridges in Protein Structures), takes these structural precisions into account and is the first of its kind. The third theme of the article is to indicate natural extensions of the need for such a description of precision, such as those involving metalloproteins and the determination of the protonation states of ionizable amino acids. Overall, it is also noted that this work and these examples are also relevant to protein three-dimensional structure molecular graphics software.

ADVANCED LOW PRESSURE CYCLE FOR CONCENTRATED SOLAR POWER GENERATION

Turbine inlet pressures of similar to 300 bar in case of CO2 based cycles call for redesigning the cycle in such a way that the optimum high side pressures are restricted to the discharge pressure limits imposed by currently available commercial compressors (similar to 150 bar) for distributed power generation. This leads to a cycle which is a combination of a transcritical condensing and a subcritical cycle with an intercooler and a bifurcation system in it. Using a realistic thermodynamic model, it is predicted that the cycle with the working fluid as a non-flammable mixture of 48.5 % propane and rest CO2 delivers similar to 37.2 % efficiency at 873 K with a high and a low side pressure of 150 and 26 bar respectively. This is in contrast to the best efficiency of similar to 36.1 % offered by a transcritical condensing cycle with the same working fluid at a high side pressure of similar to 300 bar

GRMHD formulation of highly super-Chandrasekhar rotating magnetized white dwarfs: stable configurations of non-spherical white dwarfs

Here we extend the exploration of significantly super-Chandrasekhar magnetized white dwarfs by numerically computing axisymmetric stationary equilibria of differentially rotating magnetized polytropic compact stars in general relativity (GR), within the ideal magnetohydrodynamic regime. We use a general relativistic magnetohydrodynamic (GRMHD) framework that describes rotating and magnetized axisymmetric white dwarfs, choosing appropriate rotation laws and magnetic field profiles (toroidal and poloidal). The numerical procedure for finding solutions in this framework uses the 3 + 1 formalism of numerical relativity, implemented in the open source XNS code. We construct equilibrium sequences by varying different physical quantities in turn, and highlight the plausible existence of super-Chandrasekhar white dwarfs, with masses in the range of 2-3 solar mass, with central (deep interior) magnetic fields of the order of 10(14) G and differential rotation with surface time periods of about 1-10 s. We note that such white dwarfs are candidates for the progenitors of peculiar, overluminous Type Ia supernovae, to which observational evidence ascribes mass in the range 2.1-2.8 solar mass. We also present some interesting results related to the structure of such white dwarfs, especially the existence of polar hollows in special cases.

Estimation of Power Input to Complex Dielectric Barrier Discharge Reactor Geometries used in NOx Cleaning

Studies were carried out to estimate the power input to Dielectric Barrier Discharge (DBD) reactors powered by AC high voltage in the context of their application in non-thermal plasma cleaning of exhaust gases. Power input to the reactors was determined both theoretically and experimentally. Four different reactor geometries energized with 50 Hz and 1.5 kHz AC excitation were considered for the study. The theoretically estimated power using Manley's equation was found to agree with the experimental results. Results show that the analytically computed capacitance, without including the electrode edge effects, gives sufficiently good results that are matching with the measured values. For complex geometries where analytical calculation of capacitance is often difficult, a novel method of estimating the reactor capacitance, and hence the power input to the reactor, was introduced in this paper. The predicted results were validated with experiments.

Efficient Low Complexity Power Allocation Policies for Wireless Communication Systems Guaranteeing QoS

We consider near-optimal policies for a single user transmitting on a wireless channel which minimize average queue length under average power constraint. The power is consumed in transmission of data only. We consider the case when the power used in transmission is a linear function of the data transmitted. The transmission channel may experience multipath fading. Later, we also extend these results to the multiuser case. We show that our policies can be used in a system with energy harvesting sources at the transmitter. Next we consider data users which require minimum rate guarantees. Finally we consider the system which has both data and real time users. Our policies have low computational complexity, closed form expression for mean delays and require only the mean arrival rate with no queue length information.

Power Allocation in MIMO Wiretap Channel with Statistical CSI and Finite-Alphabet Input

In this paper, we consider the problem of power allocation in MIMO wiretap channel for secrecy in the presence of multiple eavesdroppers. Perfect knowledge of the destination channel state information (CSI) and only the statistical knowledge of the eavesdroppers CSI are assumed. We first consider the MIMO wiretap channel with Gaussian input. Using Jensen's inequality, we transform the secrecy rate max-min optimization problem to a single maximization problem. We use generalized singular value decomposition and transform the problem to a concave maximization problem which maximizes the sum secrecy rate of scalar wiretap channels subject to linear constraints on the transmit covariance matrix. We then consider the MIMO wiretap channel with finite-alphabet input. We show that the transmit covariance matrix obtained for the case of Gaussian input, when used in the MIMO wiretap channel with finite-alphabet input, can lead to zero secrecy rate at high transmit powers. We then propose a power allocation scheme with an additional power constraint which alleviates this secrecy rate loss problem, and gives non-zero secrecy rates at high transmit powers.

Study of drag reduction by gas injection for power-law fluid flow in horizontal stratified and slug flow regimes

In this work, the drag reduction by gas injection for power-law fluid flow in stratified and slug flow regimes has been studied. Experimentswere conducted to measure the pressure gradient within air/CMC solutions in a horizontal Plexiglas pipe that had a diameter of 50mm and a length of 30 m. The drag reduction ratio in stratified flow regime was predicted using the two-fluid model. The results showed that the drag reduction should occur over the large range of the liquid holdup when the flow behaviour index remained at the low value. Furthermore, for turbulent gas-laminar liquid stratified flow, the drag reduction by gas injection for Newtonian fluid was more effective than that for shear-shinning fluid, when the dimensionless liquid height remained in the area of high value. The pressure gradient model for a gas/Newtonian liquid slug flow was extended to liquids possessing the Ostwald–de Waele power law model. The proposed model was validated against 340 experimental data point over a wide range of operating conditions, fluid characteristics and pipe diameters. The dimensionless pressure drop predicted was well inside the 20% deviation region for most of the experimental data. These results substantiated the general validity of the model presented for gas/non-Newtonian two-phase slug flows.

Dissimilar autogenous full penetration welding of superalloy K418 and 42CrMo steel by a high power CWNd : YAG laser

Experiments of autogenous laser full penetration welding between dissimilar cast Ni-based superalloy K418 and alloy steel 42CrMo flat plates with 3.5 mm thickness were conducted using a 3 kW continuous wave (CW) Nd:YAG laser. The influences of laser welding velocity, flow rate of side-blow shielding gas, defocusing distance were investigated. Microstructure of the welded seam was characterized by optical microscopy (OM), scanning electron microscopy (SEM) and X-ray diffraction (XRD) and energy dispersive spectrometer (EDS). Mechanical properties of the welded seam were evaluated by microhardness and tensile strength testing. Results show that high quality full penetration laser-welded joint can be obtained by optimizing the welding velocity, flow rate of shielding gas and defocusing distance. The laser-welded seam have non-equilibrium solidified microstructures consisting of gamma-FeCr0.29Ni0.16C0.06 austenite solid solution dendrites as the dominant and very small amount of super-fine dispersed Ni3Al gamma' phase and Laves particles as well as MC needle-like carbides distributed in the interdendritic regions. Although the microhardness of the laser-welded seam was lower than that of the base metal, the strength of the joint was equal to that of the base metal and the fracture mechanism showed fine ductility. (c) 2007 Elsevier B.V. All rights reserved.

Behavior of ar plasma formed in a high-density plasma source - an ecr reactor

In order to develop the ultra-large scale integration(ULSI), low pressure and high density plasma apparatus are required for etching and deposit of thin films. To understand critical parameters such as the pressure, temperature, electrostatic potential and energy distribution of ions impacting on the wafer, it is necessary to understand how these parameters are influenced by the power input and neutral gas pressure. In the present work, a 2-D hybrid electron fluid-particle ion model has been developed to simulate one of the high density plasma sources-an Electron Cyclotron Resonance (ECR) plasma system with various pressures and power inputs in a non-uniform magnetic field. By means of numerical simulation, the energy distributions of argon ion impacting on the wafer are obtained and the plasma density, electron temperature and plasma electrostatic potential are plotted in 3-D. It is concluded that the plasma density depends mainly on both the power input and neutral gas pressure. However, the plasma potential and electron temperature can hardly be affected by the power input, they seem to be primarily dependent on the neutral gas pressure. The comparison shows that the simulation results are qualitatively in good agreement with the experiment measurements.

Monte Carlo Valuation of natural gas investments

This paper deals with the valuation of energy assets related to natural gas. In particular, we evaluate a baseload Natural Gas Combined Cycle (NGCC) power plant and an ancillary instalation, namely a Liquefied Natural Gas (LNG) facility, in a realistic setting; specifically, these investments enjoy a long useful life but require some non-negligible time to build. Then we focus on the valuation of several investment options again in a realistic setting. These include the option to invest in the power plant when there is uncertainty concerning the initial outlay, or the option's time to maturity, or the cost of CO2 emission permits, or when there is a chance to double the plant size in the future. Our model comprises three sources of risk. We consider uncertain gas prices with regard to both the current level and the long-run equilibrium level; the current electricity price is also uncertain. They all are assumed to show mean reversion. The two-factor model for natural gas price is calibrated using data from NYMEX NG futures contracts. Also, we calibrate the one-factor model for electricity price using data from the Spanish wholesale electricity market, respectively. Then we use the estimated parameter values alongside actual physical parameters from a case study to value natural gas plants. Finally, the calibrated parameters are also used in a Monte Carlo simulation framework to evaluate several American-type options to invest in these energy assets. We accomplish this by following the least squares MC approach.

Non-Stationary Demand in a Durable Goods Monopoly

In a context where demand for the services of a durable good changes over time, and this change may be uncertain, the paper shows that social welfare may be higher when the monopolist seller can commit to any future price level she wishes than when she cannot. Moreover, the equilibrium under a monopolist with commitment power may Pareto-dominate the equilibrium under a monopolist without commitment ability. These results affect the desired regulation of a durable goods monopolist in this context.

A Non-Parametric Dimension Test of the Term Structure

Published as an article in: Studies in Nonlinear Dynamics & Econometrics, 2004, vol. 8, issue 3, article 6.

Should Fiscal Policy be different in a Non-Competitive Framework?

Published as an article in: Journal of Monetary Economics, 2003, vol. 50, issue 6, pages 1311-1331.

A manual of previously recorded non-indigenous invasive and native transplanted animal species of the Laurentian Great Lakes and coastal United States

This manual presents geographic information by state of occurrence, and descriptions of the socio-economic impact created by the invasion of non-indigenous and native transplanted animal species in the Laurentian Great Lakes and the coastal waters of the United States. It is not a comprehensive literature review, but rather is intended as a primer for those unfamiliar with the socio-economic impacts of invasive aquatic and marine animals. Readers should also note that the information contained in this manual is current as of its publication date. New information and new species are routinely being added to the wider literature base. Most of the information was gathered from a number of web sites maintained by government agencies, commissions, academic institutions and museums. Additional information was taken from the primary and secondary literature. This manual focuses on socio-economic consequences of invasive species. Thus, ecological impacts, when noted in the literature, are not discussed unless a connection to socio-economic factors can be made. For a majority of the species listed, either the impact of their invasion is not understood, or it is not published in sources surveyed. In the species summaries, sources of information are cited except for information from the U.S. Geological Survey’s (USGS) Nonindigenous Aquatic Species Database http://nas.er.usgs.gov. This website formed the base information used in creating tables on geographic distribution, and in many of the species summaries provided. Thus, whenever information is given without specific author/source and date citation, it has come from this comprehensive source. (PDF contains 90 pages)

Kritische Betrachtung der Begriffe Fischereiaufwand und Fangkraft mit dem Ansatz einer Neubewertung

In order to restore the balance between available fish res-sources and catch capacities in the marine waters of the EU, the European Commission has introduced so-called Multiannual Guidance Programmes (MAGPs) within the frame work of the Common Fisheries Policy (CFP). However, the non-quantified relation between fishing effort and fishing power of a vessel has proved to be one of the most difficult problems. The present contribution suggests to substitute traditional but non-quantifying methods by including the real catch results into the models.