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.

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.

Some considerations about a new procedure to derive transmission line parameters concerning three-phase lines

The paper shows an alternative methodology to calculate transmission line parameters per unit length and to apply it in a three-phase line with a vertical symmetry plane. This procedure is derived from a general procedure where the modal transformation matrix of the line is required. In this paper, the unknown modal transformation matrix requested by general procedure is substituted by Clarke's matrix. With the substitution that is shown in the paper, the transmission line parameters can be obtained starting from impedances measured in one terminal of the line. First, the article shows the classical methodology to calculate frequency dependent transmission line parameters by using Carson and Pollaczeck's equations for representing the ground effect and Bessel's functions to represent the skin effect. After that, a new procedure is shown to calculate frequency dependent transmission line parameters directly from currents and voltages of an existing line. Then, this procedure is applied in a non-transposed three-phase transmission line whose parameters have been previously calculated by using the classical methodology. Finally, the results obtained by using the new procedure and by using the classical methodology are compared. The article shows simulation results for typical frequency spectra of switching transients (10 Hz to 10 kHz). Results have shown that procedure has © 2006 IEEE.

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.

An application of a modified constructive heuristic algorithm to transmission expansion planning

Transmission expansion planning (TEP) is a non-convex optimization problem that can be solved via different heuristic algorithms. A variety of classical as well as heuristic algorithms in literature are addressed to solve TEP problem. In this paper a modified constructive heuristic algorithm (CHA) is proposed for solving such a crucial problem. Most of research papers handle TEP problem by linearization of the non-linear mathematical model while in this research TEP problem is solved via CHA using non-linear model. The proposed methodology is based upon Garver's algorithm capable of applying to a DC model. Simulation studies and tests results on the well known transmission network such as: Garver and IEEE 24-bus systems are carried out to show the significant performance as well as the effectiveness of the proposed algorithm. © 2011 IEEE.

Pricing of reactive power support provided by distributed generators in transmission systems

Distributed Generation, microgrid technologies, two-way communication systems, and demand response programs are issues that are being studied in recent years within the concept of smart grids. At some level of enough penetration, the Distributed Generators (DGs) can provide benefits for sub-transmission and transmission systems through the so-called ancillary services. This work is focused on the ancillary service of reactive power support provided by DGs, specifically Wind Turbine Generators (WTGs), with high level of impact on transmission systems. The main objective of this work is to propose an optimization methodology to price this service by determining the costs in which a DG incurs when it loses sales opportunity of active power, i.e, by determining the Loss of Opportunity Costs (LOC). LOC occur when more reactive power is required than available, and the active power generation has to be reduced in order to increase the reactive power capacity. In the optimization process, three objectives are considered: active power generation costs of DGs, voltage stability margin of the system, and losses in the lines of the network. Uncertainties of WTGs are reduced solving multi-objective optimal power flows in multiple probabilistic scenarios constructed by Monte Carlo simulations, and modeling the time series associated with the active power generation of each WTG via Fuzzy Logic and Markov Chains. The proposed methodology was tested using the IEEE 14 bus test system with two WTGs installed. © 2011 IEEE.

Introduction of a non-conventional solution for Amazon transmission system: Analysis of the electric aspects

This article shows an analysis of the longitudinal electric parameters of a three-phase transmission line/section using a 280-meter high steel tower. This characteristic, the height of the line conductors and distance between them, are intrinsic related to the longitudinal and transversal parameters of the line. By this means, an accurate study was carried out in order to show the electric variations between a transmission line using the new technology and a three-phase conventional 440 kV line for a wide range of frequencies and a variable soil resistivity. In addition, by using a digital line model, simulations are carried out in time domain to analyze critical overvoltage transients on the studied line. © 2011 IEEE.

Transmission network expansion planning considering phase-shifter transformers

This paper presents a novel mathematical model for the transmission network expansion planning problem. Main idea is to consider phase-shifter (PS) transformers as a new element of the transmission system expansion together with other traditional components such as transmission lines and conventional transformers. In this way, PS are added in order to redistribute active power flows in the system and, consequently, to diminish the total investment costs due to new transmission lines. Proposed mathematical model presents the structure of a mixed-integer nonlinear programming (MINLP) problem and is based on the standard DC model. In this paper, there is also applied a specialized genetic algorithm aimed at optimizing the allocation of candidate components in the network. Results obtained from computational simulations carried out with IEEE-24 bus system show an outstanding performance of the proposed methodology and model, indicating the technical viability of using these nonconventional devices during the planning process. Copyright © 2012 Celso T. Miasaki et al.

Digital filtering of oscillations intrinsic to transmission line modeling based on lumped parameters

A correction procedure based on digital signal processing theory is proposed to smooth the numeric oscillations in electromagnetic transient simulation results from transmission line modeling based on an equivalent representation by lumped parameters. The proposed improvement to this well-known line representation is carried out with an Finite Impulse Response (FIR) digital filter used to exclude the high-frequency components associated with the spurious numeric oscillations. To prove the efficacy of this correction method, a well-established frequency-dependent line representation using state equations is modeled with an FIR filter included in the model. The results obtained from the state-space model with and without the FIR filtering are compared with the results simulated by a line model based on distributed parameters and inverse transforms. Finally, the line model integrated with the FIR filtering is also tested and validated based on simulations that include nonlinear and time-variable elements. © 2012 Elsevier Ltd. All rights reserved.

On developing efficient applications using conservative distributed simulation paradigm

This paper aims to present, using a set of guidelines, how to apply the conservative distributed simulation paradigm (CMB protocol) to develop efficient applications. Using these guidelines, even a user with little experience on distributed simulation and computer architecture can have good performance on distributed simulations using conservative synchronization protocols for parallel processes.The set of guidelines is focus on a specific application domain, the performance evaluation of computer systems, considering models with coarse granularity and few logical processes and running over two platforms: parallel (high performance communication environment) and distributed (low performance communication environment).

Numerical simulation of magnetic field enhanced plasma immersion ion implantation

The behavior of plasma and sheath characteristics under the action of an applied magnetic field is important in many applications including plasma probes and material processing. Plasma immersion ion implantation (PIII) has been developed as a fast and efficient surface modification technique of complex shaped three-dimensional objects. The PIII process relies on the acceleration of ions across a high-voltage plasma sheath that develops around the target. Recent studies have shown that the sheath dynamics is significantly affected by an external magnetic field. In this work we describe a two-dimensional computer simulation of magnetic field enhanced plasma immersion implantation system. Negative bias voltage is applied to a cylindrical target located on the axis of a grounded cylindrical vacuum chamber filled with uniform nitrogen plasma. An axial magnetic field is created by a solenoid installed inside the cylindrical target. The computer code employs the Monte Carlo method for collision of electrons and neutrals in the plasma and a particle-in-cell (PIC) algorithm for simulating the movement of charged particles in the electromagnetic field. Secondary electron emission from the target subjected to ion bombardment is also included. It is found that a high-density plasma region is formed around the cylindrical target due to the intense background gas ionization by the magnetized electrons drifting in the crossed ExB fields. An increase of implantation current density in front of high density plasma region is observed. (C) 2007 Elsevier B.V. All rights reserved.

A new approach for thermal performance calculation of cross-flow heat exchangers

A new numerical methodology for thermal performance calculation in cross-flow heat exchangers is developed. Effectiveness-number of transfer units (epsilon-NTU) data for several standard and complex flow arrangements are obtained using this methodology. The results are validated through comparison with analytical solutions for one-pass cross-flow heat exchangers with one to four rows and with approximate series solution for an unmixed-unmixed heat exchanger, obtaining in all cases very small errors. New effectiveness data for some complex configurations are provided. (c) 2005 Elsevier Ltd. All rights reserved.

Numerical simulation of magnetic-field-enhanced plasma immersion ion implantation in cylindrical geometry

Recent studies have demonstrated that the sheath dynamics in plasma immersion ion implantation (PIII) is significantly affected by an external magnetic field. In this paper, a two-dimensional computer simulation of a magnetic-field-enhanced PHI system is described. Negative bias voltage is applied to a cylindrical target located on the axis of a grounded vacuum chamber filled with uniform molecular nitrogen plasma. A static magnetic field is created by a small coil installed inside the target holder. The vacuum chamber is filled with background nitrogen gas to form a plasma in which collisions of electrons and neutrals are simulated by the Monte Carlo algorithm. It is found that a high-density plasma is formed around the target due to the intense background gas ionization by the magnetized electrons drifting in the crossed E x B fields. The effect of the magnetic field intensity, the target bias, and the gas pressure on the sheath dynamics and implantation current of the PHI system is investigated.