The effects of energy sites on adsorption of Lennard–Jones fluids and phase transition in carbon slit pore of finite length a computer simulation study

A Monte Carlo simulation method is Used 10 study the effects of adsorption strength and topology of sites on adsorption of simple Lennard-Jones fluids in a carbon slit pore of finite length. Argon is used as a model adsorbate, while the adsorbent is modeled as a finite carbon slit pore whose two walls composed of three graphene layers with carbon atoms arranged in a hexagonal pattern. Impurities having well depth of interaction greater than that of carbon atom are assumed to be grafted onto the surface. Different topologies of the impurities; corner, centre, shelf and random topologies are studied. Adsorption isotherms of argon at 87.3 K are obtained for pore having widths of 1, 1.5 and 3 11111 using a Grand Canonical Monte Carlo simulation (GCMC). These results are compared with isotherms obtained for infinite pores. It is shown that the Surface heterogeneity affects significantly the overall adsorption isotherm, particularly the phase transition. Basically it shifts the onset of adsorption to lower pressure and the adsorption isotherms for these four impurity models are generally greater than that for finite pore. The positions of impurities on solid Surface also affect the shape of the adsorption isotherm and the phase transition. We have found that the impurities allocated at the centre of pore walls provide the greatest isotherm at low pressures. However when the pressure increases the impurities allocated along the edges of the graphene layers show the most significant effect on the adsorption isotherm. We have investigated the effect of surface heterogeneity on adsorption hysteresis loops of three models of impurity topology, it shows that the adsorption branches of these isotherms are different, while the desorption branches are quite close to each other. This suggests that the desorption branch is either the thermodynamic equilibrium branch or closer to it than the adsorption branch. (c) 2005 Elsevier Inc. All rights reserved.

Analysis of stirred mill performance using DEM simulation: Part 1 - Media motion, energy consumption and collisional environment

Stirred mills are becoming increasingly used for fine and ultra-fine grinding. This technology is still poorly understood when used in the mineral processing context. This makes process optimisation of such devices problematic. 3D DEM simulations of the flow of grinding media in pilot scale tower mills and pin mills are carried out in order to investigate the relative performance of these stirred mills. Media flow patterns and energy absorption rates and distributions are analysed here. In the second part of this paper, coherent flow structures, equipment wear and mixing and transport efficiency are analysed. (C) 2006 Published by Elsevier Ltd.

Energy derivative market and derivative pricing via simulation

The deregulation of power industry worldwide has delivered the efficiency gains to the society; meanwhile, the intensity of competition has increased uncertainty and risks to market participants. Consequently, market participants are keen to hedge the market risks and maintain a competitive edge in the market; and this is a good explanation to the flourish of electricity derivative market. In this paper, the authors gave a comprehensive review of derivative contract pricing methods and proposed a new framework for energy derivative pricing to suit the needs of a deregulated electricity market

Toward the atomistic simulation of T cell epitopes automated construction of MHC:peptide structures for free energy calculations

Epitopes mediated by T cells lie at the heart of the adaptive immune response and form the essential nucleus of anti-tumour peptide or epitope-based vaccines. Antigenic T cell epitopes are mediated by major histocompatibility complex (MHC) molecules, which present them to T cell receptors. Calculating the affinity between a given MHC molecule and an antigenic peptide using experimental approaches is both difficult and time consuming, thus various computational methods have been developed for this purpose. A server has been developed to allow a structural approach to the problem by generating specific MHC:peptide complex structures and providing configuration files to run molecular modelling simulations upon them. A system has been produced which allows the automated construction of MHC:peptide structure files and the corresponding configuration files required to execute a molecular dynamics simulation using NAMD. The system has been made available through a web-based front end and stand-alone scripts. Previous attempts at structural prediction of MHC:peptide affinity have been limited due to the paucity of structures and the computational expense in running large scale molecular dynamics simulations. The MHCsim server (http://igrid-ext.cryst.bbk.ac.uk/MHCsim) allows the user to rapidly generate any desired MHC:peptide complex and will facilitate molecular modelling simulation of MHC complexes on an unprecedented scale.

Survery and simulation of energy use in the European building stock

the work towards increased energy efficiency. In order to plan and perform effective energy renovation of the buildings, it is necessary to have adequate information on the current status of the buildings in terms of architectural features and energy needs. Unfortunately, the official statistics do not include all of the needed information for the whole building stock.   This paper aims to fill the gaps in the statistics by gathering data from studies, projects and national energy agencies, and by calibrating TRNSYS models against the existing data to complete missing energy demand data, for countries with similar climate, through simulation. The survey was limited to residential and office buildings in the EU member states (before July 2013). This work was carried out as part of the EU FP7 project iNSPiRe.   The building stock survey revealed over 70% of the residential and office floor area is concentrated in the six most populated countries. The total energy consumption in the residential sector is 14 times that of the office sector. In the residential sector, single family houses represent 60% of the heated floor area, albeit with different share in the different countries, indicating that retrofit solutions cannot be focused only on multi-family houses.   The simulation results indicate that residential buildings in central and southern European countries are not always heated to 20 °C, but are kept at a lower temperature during at least part of the day. Improving the energy performance of these houses through renovation could allow the occupants to increase the room temperature and improve their thermal comfort, even though the potential for energy savings would then be reduced.

Energy performance comparison of three innovative HVAC systems for renovation through dynamic simulation

In this paper, dynamic simulation was used to compare the energy performance of three innovativeHVAC systems: (A) mechanical ventilation with heat recovery (MVHR) and micro heat pump, (B) exhaustventilation with exhaust air-to-water heat pump and ventilation radiators, and (C) exhaust ventilationwith air-to-water heat pump and ventilation radiators, to a reference system: (D) exhaust ventilation withair-to-water heat pump and panel radiators. System A was modelled in MATLAB Simulink and systems Band C in TRNSYS 17. The reference system was modelled in both tools, for comparison between the two.All systems were tested with a model of a renovated single family house for varying U-values, climates,infiltration and ventilation rates.It was found that A was the best system for lower heating demand, while for higher heating demandsystem B would be preferable. System C was better than the reference system, but not as good as A or B.The difference in energy consumption of the reference system was less than 2 kWh/(m2a) betweenSimulink and TRNSYS. This could be explained by the different ways of handling solar gains, but also bythe fact that the TRNSYS systems supplied slightly more than the ideal heating demand.

Offshore Wind Energy System with DC Transmission Discrete Mass: Modeling and Simulation

This paper presents an integrated model for an offshore wind energy system taking into consideration a contribution for the marine wave and wind speed with perturbations influences on the power quality of current injected into the electric grid. The paper deals with the simulation of one floating offshore wind turbine equipped with a PMSG and a two-level converter connected to an onshore electric grid. The use of discrete mass modeling is accessed in order to reveal by computing the THD on how the perturbations of the captured energy are attenuated at the electric grid injection point. Two torque actions are considered for the three-mass modeling, the aerodynamic on the flexible part and on the rigid part of the blades. Also, a torque due to the influence of marine waves in deep water is considered. PI fractional-order control supports the control strategy. A comparison between the drive train models is presented.

Blade pitch control malfunction simulation in a wind energy conversion system with MPC five-level converter

This paper is on a wind energy conversion system simulation of a transient analysis due to a blade pitch control malfunction. The aim of the transient analysis is the study of the behavior of a back-to-back multiple point clamped five-level full-power converter implemented in a wind energy conversion system equipped with a permanent magnet synchronous generator. An alternate current link connects the system to the grid. The drive train is modeled by a three-mass model in order to simulate the dynamic effect of the wind on the tower. The control strategy is based on fractional-order control. Unbalance voltages in the DC-link capacitors are lessen due to the control strategy, balancing the capacitor banks voltages by a selection of the output voltage vectors. Simulation studies are carried out to evaluate not only the system behavior, but also the quality of the energy injected into the electric grid.

Offshore Wind Energy Conversion System Connected to the Electric Grid: Modeling and Simulation

This paper is on modeling and simulation for an offshore wind system equipped with a semi-submersible floating platform, a wind turbine, a permanent magnet synchronous generator, a multiple point clamped four level or five level full-power converter, a submarine cable and a second order filter. The drive train is modeled by three mass model considering the resistant stiffness torque, structure and tower in deep water due to the moving surface elevation. The system control uses PWM by space vector modulation associated with sliding mode and proportional integral controllers. The electric energy is injected into the electric grid either by an alternated current link or by a direct current link. The model is intend to be a useful tool for unveil the behavior and performance of the offshore wind system, especially for the multiple point clamped full-power converter, under normal operation or under malfunctions.

Monte Carlo Simulation Of The Response Functions Of Cdte Detectors To Be Applied In X-ray Spectroscopy.

In this work, the energy response functions of a CdTe detector were obtained by Monte Carlo (MC) simulation in the energy range from 5 to 160keV, using the PENELOPE code. In the response calculations the carrier transport features and the detector resolution were included. The computed energy response function was validated through comparison with experimental results obtained with (241)Am and (152)Eu sources. In order to investigate the influence of the correction by the detector response at diagnostic energy range, x-ray spectra were measured using a CdTe detector (model XR-100T, Amptek), and then corrected by the energy response of the detector using the stripping procedure. Results showed that the CdTe exhibits good energy response at low energies (below 40keV), showing only small distortions on the measured spectra. For energies below about 80keV, the contribution of the escape of Cd- and Te-K x-rays produce significant distortions on the measured x-ray spectra. For higher energies, the most important correction is the detector efficiency and the carrier trapping effects. The results showed that, after correction by the energy response, the measured spectra are in good agreement with those provided by a theoretical model of the literature. Finally, our results showed that the detailed knowledge of the response function and a proper correction procedure are fundamental for achieving more accurate spectra from which quality parameters (i.e., half-value layer and homogeneity coefficient) can be determined.

Validation of the Deardorff model for estimating energy balance components for a sugarcane crop

The quantification of the available energy in the environment is important because it determines photosynthesis, evapotranspiration and, therefore, the final yield of crops. Instruments for measuring the energy balance are costly and indirect estimation alternatives are desirable. This study assessed the Deardorff's model performance during a cycle of a sugarcane crop in Piracicaba, State of São Paulo, Brazil, in comparison to the aerodynamic method. This mechanistic model simulates the energy fluxes (sensible, latent heat and net radiation) at three levels (atmosphere, canopy and soil) using only air temperature, relative humidity and wind speed measured at a reference level above the canopy, crop leaf area index, and some pre-calibrated parameters (canopy albedo, soil emissivity, atmospheric transmissivity and hydrological characteristics of the soil). The analysis was made for different time scales, insolation conditions and seasons (spring, summer and autumn). Analyzing all data of 15 minute intervals, the model presented good performance for net radiation simulation in different insolations and seasons. The latent heat flux in the atmosphere and the sensible heat flux in the atmosphere did not present differences in comparison to data from the aerodynamic method during the autumn. The sensible heat flux in the soil was poorly simulated by the model due to the poor performance of the soil water balance method. The Deardorff's model improved in general the flux simulations in comparison to the aerodynamic method when more insolation was available in the environment.

Detection of exotic massive hadrons in ultrahigh energy cosmic ray telescopes

We investigate the detection of exotic massive strongly interacting hadrons (uhecrons) in ultrahigh energy cosmic ray telescopes. The conclusion is that experiments such as the Pierre Auger Observatory have the potential to detect these particles. It is shown that uhecron showers have clear distinctive features when compared to proton and nuclear showers. The simulation of uhecron air showers, and its detection and reconstruction by fluorescence telescopes, is described. We determine basic cuts in observables that will separate uhecrons from the cosmic ray bulk, assuming this is composed by protons. If these are composed by a heavier nucleus, the separation will be much improved. We also discuss photon induced showers. The complementarity between uhecron detection in accelerator experiments is discussed.

Reducing Urban Transport Energy Dependence: A New Urban Development Framework and GIS-Based Tool

High urban transport energy consumption is directly influenced by transport energy dependence. Dramatic reductions in urban transport energy dependence or consumption are not yet being widely observed despite the variety of urban planning tools currently available. A new urban development framework is presented to tackle this issue that makes use of a recently developed and successfully trialed GIS-based tool, the Transport Energy Specification (TES). The TES was simulated on a neighborhood in Sao Carlos, Brazil. In the simulation, energy dependence was reduced by a factor of 8 through activity location or infrastructure modifications to the built environment.

Acoustic Simulation of a Special Switched Reluctance Drive by Means of Field-Circuit Coupling and Multiphysics Simulation

The approach presented in this paper consists of an energy-based field-circuit coupling in combination with multi-physics simulation of the acoustic radiation of electrical machines. The proposed method is applied to a special switched reluctance motor with asymmetric pole geometry to improve the start-up torque. The pole shape has been optimized, subject to low torque ripple, in a previous study. The proposed approach here is used to analyze the impact of the optimization on the overall acoustic behavior. The field-circuit coupling is based on a temporary lumped-parameter model of the magnetic part incorporated into a circuit simulation based on the modified nodal analysis. The harmonic force excitation is calculated by means of stress tensor computation, and it is transformed to a mechanical mesh by mapping techniques. The structural dynamic problem is solved in the frequency domain using a finite-element modal analysis and superposition. The radiation characteristic is obtained from boundary element acoustic simulation. Simulation results of both rotor types are compared, and measurements of the drive are presented.