C-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds in liquid amides investigated by Monte Carlo simulation

Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N,N-dimethylformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ... O and N-H ... O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ... O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This Interaction is particularly important in the structure of MF. The intensity of the N-H ... O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. (C) 1997 John Wiley & Sons, Inc.

Performance of an operating high energy physics data grid: DOSAR-Grid

The DO experiment at Fermilab's Tevatron will record several petabytes of data over the next five years in pursuing the goals of understanding nature and searching for the origin of mass. Computing resources required to analyze these data far exceed capabilities of any one institution. Moreover, the widely scattered geographical distribution of DO collaborators poses further serious difficulties for optimal use of human and computing resources. These difficulties will exacerbate in future high energy physics experiments, like the LHC. The computing grid has long been recognized as a solution to these problems. This technology is being made a more immediate reality to end users in DO by developing a grid in the DO Southern Analysis Region (DOSAR), DOSAR-Grid, using a available resources within it and a home-grown local task manager, McFarm. We will present the architecture in which the DOSAR-Grid is implemented, the use of technology and the functionality of the grid, and the experience from operating the grid in simulation, reprocessing and data analyses for a currently running HEP experiment.

Application of pi Circuits for Simulation of Corona Effect in Transmission Lines

In this article, it is represented by state variables phase a transmission line which parameters are considered frequency independently and frequency dependent. Based on previous analyses, it is used the reasonable number of p circuits and the number of blocks composed by parallel resistor and inductor for reduction of numerical oscillations. It is analyzed the influence of the increase of the RL parallel blocks in the obtained results. The RL parallel blocks are used for inclusion of the frequency influence in the transmission line longitudinal parameter. It is a simple model that is been used by undergraduate students for simulation of traveling wave phenomena in transmission lines. Considering the model without frequency influence, it is included a representation of the corona effect. Some simulations are carried considering the corona effect and they are compared to the results without this phenomenon.

Infrared finite solutions for the gluon propagator and the QCD vacuum energy

Nonperturbative infrared finite solutions for the gluon polarization tensor have been found, and the possibility that gluons may have a dynamically generated mass is supported by recent Monte Carlo simulation on the lattice. These solutions differ among themselves, due to different approximations performed when solving the Schwinger-Dyson equations for the gluon polarization tensor. Only approximations that minimize energy are meaningful, and, according to this, we compute an effective potential for composite operators as a function of these solutions in order to distinguish which one is selected by the vacuum. © 1997 Elsevier Science B.V.

C - H ⋯ 0 and N - H ⋯ 0 hydrogen bonds in liquid amides investigated by monte carlo simulation

Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N, N-dimethytformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ⋯ O and N-H ⋯ O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ⋯ O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This interaction is particularly important in the structure of MF. The intensity of the N - H ⋯ O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. © 1997 John Wiley & Sons, Inc.

Absorption and fluorescence of Er3+-doped LiYF4: Measurements and simulation

Er3+:LiYF4 single crystal has been studied by absorption and fluorescence spectroscopy in the IR-visible-UV (0-44000 cm-1) region from 4.2 K to room temperature. Polarized spectra were recorded in order to assign numerous Stark levels of electronic transitions mentioned but not attributed before in the related literature and to discuss the irreducible representations (irreps) of the 4I15/2 sublevels. A parametric hamiltonian, including free ion (Eν, α, β, γ, Tλ, ζ, Mk and Pi) and crystal field parameters (B2 0, B4 0, B4 4, B6 0 and B6 4) in an approximate D2d symmetry for the rare earth site in this scheelite type structure, was used to simulate 109 energy positions of the Er ion with a r.m.s. standard deviation of 14.6 cm-1. A comparison with previously published results for Nd3+ in the same matrix is done. © 1998 Elsevier Science S.A.

Study of water and dimethylformamide interaction by computer simulation

Monte Carlo simulations of water-dimethylformamide (DMF) mixtures were performed in the isothermal and isobaric ensemble at 298.15 K and 1 atm. The intermolecular interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term. The TIP4P model was used for simulating water molecules, and a six-site model previously optimised by us was used to represent DMF. The potential energy for the water-DMF interaction was obtained via standard geometric combining rules using the original potential parameters for the pure liquids. The radial distribution functions calculated for water-DMF mixtures show well characterised hydrogen bonds between the oxygen site of DMF and hydrogen of water. A structureless correlation curve was observed for the interaction between the hydrogen site of the carbonyl group and the oxygen site of water. Hydration effects on the stabilisation of the DMF molecule in aqueous solution have been investigated using statistical perturbation theory. The results show that energetic changes involved in the hydration process are not strong enough to stabilise another configuration of DMF than the planar one.

Energy method to calculate the density of liquids using ultrasonic reflection techniques

In this work it is introduced a new approach to calculate the density of liquids in terms of the energies of the acoustic signals. This method is compared to other methods in the time domain (peak-to-peak amplitudes) and frequency domain magnitudes at a single frequency. It is used a measurement cell based on a multiple reflection technique, and it is developed an acoustic model for the cell. Simulations and experiments using several liquids are presented, showing that the energy method a less sensitive to noise than the other techniques. The relative errors in the density are smaller than 0.2% when compared to the values measured with a pycnometer.

Two dimensional computer simulation of plasma immersion ion implantation

The biggest advantage of plasma immersion ion implantation (PIII) is the capability of treating objects with irregular geometry without complex manipulation of the target holder. The effectiveness of this approach relies on the uniformity of the incident ion dose. Unfortunately, perfect dose uniformity is usually difficult to achieve when treating samples of complex shape. The problems arise from the non-uniform plasma density and expansion of plasma sheath. A particle-in-cell computer simulation is used to study the time-dependent evolution of the plasma sheath surrounding two-dimensional objects during process of plasma immersion ion implantation. Before starting the implantation phase, steady-state nitrogen plasma is established inside the simulation volume by using ionization of gas precursor with primary electrons. The plasma self-consistently evolves to a non-uniform density distribution, which is used as initial density distribution for the implantation phase. As a result, we can obtain a more realistic description of the plasma sheath expansion and dynamics. Ion current density on the target, average impact energy, and trajectories of the implanted ions were calculated for three geometrical shapes. Large deviations from the uniform dose distribution have been observed for targets with irregular shapes. In addition, effect of secondary electron emission has been included in our simulation and no qualitative modifications to the sheath dynamics have been noticed. However, the energetic secondary electrons change drastically the plasma net balance and also pose significant X-ray hazard. Finally, an axial magnetic field has been added to the calculations and the possibility for magnetic insulation of secondary electrons has been proven.

Permanent Magnet Hall Thruster for satellite orbit raising with low power energy consumption

Electric propulsion is now a succeful method for primary propulsion of deep space long duration missions and for geosyncronous satellite attitude control. Closed Drift Thruster, so called Hall Thruster or SPT (Stationary Plasma Thruster), was primarily conceived in USSR (the ancient Soviet Union) and, since then, it has been developed by space agencies, space research institutes and industries in several countries such as France, USA, Israel, Russian Federation and Brazil. In this work we present the main features of the Permanent Magnet Hall Thruster (PMHT) developed at the Plasma Laboratory of the University of Brasilia. The idea of using an array of permanent magnets, instead of an electromagnet, to produce a radial magnetic field inside the plasma channel of the thruster is very significant. It allows the development of a Hall Thruster with power consumption low enough to be used in small and medium size satellites. Description of a new vacuum chamber used to test the second prototype of the PMHT (PHALL II) will be given. PHALL II has an aluminum plasma chamber and is smaller with 15 cm diameter and will contain rare earth magnets. We will show plasma density and temperature space profiles inside and outside the thruster channel. Ion temperature measurements based on Doppler broadening of spectral lines and ion energy measurements are also shown. Based on the measured plasma parameters we constructed an aptitude figure of the PMHT. It contains the specific impulse, total thrust, propellant flow rate and power consumption necessary for orbit raising of satellites. Based on previous studies of geosyncronous satellite orbit positioning we perform numerical simulations of satellite orbit raising from an altitude of 700 km to 36000 km using a PMHT operating in the 100 mN - 500 mN thrust range. In order to perform these calculations integration techniques were used. The main simulation paraters were orbit raising time, fuel mass, total satellite mass, thrust and exaust velocity. We conclude comparing our results with results obtainned with known space missions performed with Hall Thrusters. © 2008 by the American Institute of Aeronautics and Astronautics, Inc.

Reactive power support pricing of distributed generators with primary energy source uncertainty

In this paper, a novel methodology to price the reactive power support ancillary service of Distributed Generators (DGs) with primary energy source uncertainty is shown. The proposed methodology provides the service pricing based on the Loss of Opportunity Costs (LOC) calculation. An algorithm is proposed to reduce the uncertainty present in these generators using Multiobjective Power Flows (MOPFs) implemented in multiple probabilistic scenarios through Monte Carlo Simulations (MCS), and modeling the time series associated with the generation of active power from DGs through Markov Chains (MC). © 2011 IEEE.

Single-phase current-source-boost inverter for renewable energy sources

This paper presents a new methodology for the operation and control of a single-phase current-source (CS) Boost Inverter, considering that the conventional CS boost inverter has a right-half-plane (RHP) zero in its control-to-output transfer function, and this RHP zero causes the known non-minimum-phase effects. In this context, a special design with low boost inductance and a multi-loop control is developed in order to assure stable and very fast dynamics. Furthermore, the proposed inverter presents output voltage with very low total harmonic distortion (THD), reduced components and high power density. Therefore, this paper presents the inverter operation, the proposed control technique, the main simulation results and a prototype in order to demonstrate the feasibility of the proposal. © 2011 IEEE.

Simulation of dynamic pinion course using Runge-Kutta's method and impact modeling

Once defined the relationship between the Starter Motor components and their functions, it is possible to develop a mathematical model capable to predict the Starter behavior during operation. One important aspect is the engagement system behavior. The development of a mathematical tool capable of predicting it is a valuable step in order to reduce the design time, cost and engineering efforts. A mathematical model, represented by differential equations, can be developed using physics laws, evaluating force balance and energy flow through the systems degrees of freedom. Another important physical aspect to be considered in this modeling is the impact conditions (particularly on the pinion and ring-gear contact). This work is a report of those equations application on available mathematical software and the resolution of those equations by Runge-Kutta's numerical integration method, in order to build an accessible engineering tool. Copyright © 2011 SAE International.

Simulation environment of distance protection with ATP and foreign models

This paper presents an interactive simulation environment for distance protection, developed with ATP and foreign models based on ANSI C. Files in COMTRADE format are possible to generate after ATP simulation. These files can be used to calibrate real relays. Also, the performance of relay algorithms with real oscillography events is possible to assess by using the ATP option for POSTPROCESS PLOT FILE (PPF). The main purpose of the work is to develop a tool to allow the analysis of diverse fault cases and to perform coordination studies, as well as, to allow the analysis of the relay's performance in the face of a real event. © 2011 IEEE.

A single-phase single-stage buck-boost inverter intended for low power alternative energy conversion systems: Analysis, design and experimentation

This paper presents the operational analysis of the single-phase integrated buck-boost inverter. This topology is able to convert the DC input voltage into AC voltage with a high static gain, low harmonic content and acceptable efficiency, all in one single-stage. Main functionality aspects are explained, design procedure, system modeling and control, and also component requirements are detailed. Main simulation results are included, and two prototypes were implemented and experimentally tested, where its results are compared with those corresponding to similar topologies available in literature. © 2012 IEEE.