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.

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.

Urban heat islands and electrical energy consumption

This study proposes the development of thermal and energy consumption maps to generate useful planning information. A residential neighbourhood in a medium-sized city was selected as the study area. In this area, 40 points were taken as urban reference points where air temperatures at the pedestrian level were collected. At the same time, rural temperatures made available by the city meteorological station were registered. Data of electrical energy consumption of the building units (houses and apartments) were collected through a household survey that was also designed to identify the users' income levels. Then, maps were developed so that the configuration of urban heat islands and electrical energy consumption could be visualised, compared and analysed. The results showed that the income level was the most important variable influencing electrical energy consumption. However, a strong relationship of the consumption with the thermal environment was also observed.

NodePM: A Remote Monitoring Alert System for Energy Consumption Using Probabilistic Techniques

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Computer simulation of configurational properties of partially ionized polyelectrolytes

Monte Carlo simulation methods were used in order to study the conformational properties of partially ionized polyelectrolyte chains with Debye-Hückel screening in 1:1 electrolyte solution at room temperature. Configurational properties such as the distributions of probability for the square end to end distances, for the square radii of gyration and for the angles between polyion bonds were investigated as a function of the chain ionization and the salt concentration. © 1993.

Reliability assessment of energy limited systems using sequential montecarlo simulation

This paper explains why the reliability assessment of energy limited systems requires more detailed models for primary generating resources availability, internal and external generating dispatch and customer demand than the ones commonly used for large power systems and presents a methodology based on the full sequential Montecarlo simulation technique with AC power flow for their long term reliability assessment which can properly include these detailed models. By means of a real example, it is shown how the simplified modeling traditionally used for large power systems leads to pessimistic predictions if it is applied to an energy limited system and also that it cannot predict all the load point adequacy problems. © 2006 IEEE.

New approach to ideal inductors stored energy nature

Nonlinear load compensation required the definition of new concepts of electric power. With basis on these new concepts the nature of the stored energy stored in ideal inductors is theoreticaly characterized in this work. Computer simulation and theory agree when applied to an isolated alternator.

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.

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.

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.

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.

Computer tools to aid the learning and design steps for photovoltaic systems

This paper presents novel simulation tools to assist the lecturers about learning processes on renewable energy sources, considering photovoltaic (PV) systems. The PV behavior, functionality and its interaction with power electronic converters are investigated in the simulation tools. The main PV output characteristics, I (current) versus V (voltage) and P (power) versus V (voltage), were implemented in the tools, in order to aid the users for the design steps. In order to verify the effectiveness of the developed tools the simulation results were compared with Matlab. Finally, a prototype was implemented with the purpose to compare the experimental results with the results from the proposed tools, validating its operational feasibility. © 2011 IEEE.

Energy-performance tradeoffs in software transactional memory

Transactional memory (TM) is a new synchronization mechanism devised to simplify parallel programming, thereby helping programmers to unleash the power of current multicore processors. Although software implementations of TM (STM) have been extensively analyzed in terms of runtime performance, little attention has been paid to an equally important constraint faced by nearly all computer systems: energy consumption. In this work we conduct a comprehensive study of energy and runtime tradeoff sin software transactional memory systems. We characterize the behavior of three state-of-the-art lock-based STM algorithms, along with three different conflict resolution schemes. As a result of this characterization, we propose a DVFS-based technique that can be integrated into the resolution policies so as to improve the energy-delay product (EDP). Experimental results show that our DVFS-enhanced policies are indeed beneficial for applications with high contention levels. Improvements of up to 59% in EDP can be observed in this scenario, with an average EDP reduction of 16% across the STAMP workloads. © 2012 IEEE.