Prediction of ionic liquid properties. I. Volumetric properties as a function of temperature at 0.1 MPa

The prediction of molar volumes and densities of several ionic liquids has been achieved using a group contribution model as a function of temperature between (273 and 423) K at atmospheric pressure. It was observed that the calculation of molar volumes or densities could be performed using the "ideal" behavior of the molar volumes of mixtures of ionic liquids. This model is based on the observations of Canongia Lopes et al. (J. Phys. Chem. B 2005, 109, 3519-3525) which showed that this ideal behavior is independent of the temperature and allows the molar volume of a given ionic liquid to be calculated by the sum of the effective molar volume of the component ions. Using this assumption, the effective molar volumes of ions constituting more than 220 different ionic liquids were calculated as a function of the temperature at 0.1 MPa using more than 2150 data points. These calculated results were used to build up a group contribution model for the calculation of ionic liquid molar volumes and densities with an estimated repeatability and uncertainty of 0.36% and 0.48%, respectively. The impact of impurities (water and halide content) in ionic liquids as well as the method of determination were also analyzed and quantified to estimate the overall uncertainty. © 2008 American Chemical Society.

Prediction of failure and fracture mechanisms of polymeric composites using finite element analysis. Part 1:Particulate filled composites

Micro-mechanical analysis of polymeric composites provides a powerful means for the quantitative assessment of their bulk behavior. In this paper we describe a robust finite element model (FEM) for the micro-structural modeling of the behavior of particulate filled polymer composites under external loads. The developed model is applied to simulate stress distribution in polymer composites containing particulate fillers. Quantitative information about the magnitude and location of maximum stress concentrations obtained from these simulations is used to predict the dominant failure and crack growth mechanisms in these composites. The model predictions are compared with the available experimental data and also with the values found using other methods reported in the literature. These comparisons show the range of the validity of the developed model and its predictive potential.

Prediction of failure and fracture mechanisms of polymeric composites using finite element analysis. Part 2:Fiber reinforced composites

A robust finite element scheme for the micro-mechanical modeling of the behavior of fiber reinforced polymeric composites under external loads is developed. The developed model is used to simulate stress distribution throughout the composite domain and to identify the locations where maximum stress concentrations occur. This information is used as a guide to predict dominant failure and crack growth mechanisms in fiber reinforced composites. The differences between continuous fibers, which are susceptible to unidirectional transverse fracture, and short fibers have been demonstrated. To assess the validity and range of applicability of the developed scheme, numerical results obtained by the model are compared with the available experimental data and also with the values found using other methods reported in the literature. These comparisons show that the present finite element scheme can generate meaningful results in the analysis of fiber reinforced composites.

A note on the prediction of liquid hold-up with the stratified roll wave regime for gas/liquidco-current flow in horizontal pipes.

This note presents a simple model for prediction of liquid hold-up in two-phase horizontal pipe flow for the stratified roll wave (St+RW) flow regime. Liquid hold-up data for horizontal two-phase pipe flow [1, 2, 3, 4, 5 and 6] exhibit a steady increase with liquid velocity and a more dramatic fall with increasing gas rate as shown by Hand et al. [7 and 8] for example. In addition the liquid hold-up is reported to show an additional variation with pipe diameter. Generally, if the initial liquid rate for the no-gas flow condition gives a liquid height below the pipe centre line, the flow patterns pass successively through the stratified (St), stratified ripple (St+R), stratified roll wave, film plus droplet (F+D) and finally the annular (A+D, A+RW, A+BTS) regimes as the gas rate is increased. Hand et al. [7 and 8] have given a detailed description of this progression in flow regime development and definitions of the patterns involved. Despite the fact that there are over one hundred models which have been developed to predict liquid hold-up, none have been shown to be universally useful, while only a handful have proven to be applicable to specific flow regimes [9, 10, 11 and 12]. One of the most intractable regimes to predict has been the stratified roll wave pattern where the liquid hold-up shows the most dramatic change with gas flow rate. It has been suggested that the momentum balance-type models, which give both hold-up and pressure drop prediction, can predict universally for all flow regimes but particularly in the case of the difficult stratified roll wave pattern. Donnelly [1] recently demonstrated that the momentum balance models experienced some difficulties in the prediction of this regime. Without going into lengthy details, these models differ in the assumed friction factor or shear stress on the surfaces within the pipe particularly at the liquid–gas interface. The Baker–Jardine model [13] when tested against the 0.0454 m i.d. data of Nguyen [2] exhibited a wide scatter for both liquid hold-up and pressure drop as shown in Fig. 1. The Andritsos–Hanratty model [14] gave better prediction of pressure drop but a wide scatter for liquid hold-up estimation (cf. Fig. 2) when tested against the 0.0935 m i.d. data of Hand [5]. The Spedding–Hand model [15], shown in Fig. 3 against the data of Hand [5], gave improved performance but was still unsatisfactory with the prediction of hold-up for stratified-type flows. The MARS model of Grolman [6] gave better prediction of hold-up (cf. Fig. 4) but deterioration in the estimation of pressure drop when tested against the data of Nguyen [2]. Thus no method is available that will accurately predict liquid hold-up across the whole range of flow patterns but particularly for the stratified plus roll wavy regime. The position is particularly unfortunate since the stratified-type regimes are perhaps the most predominant pattern found in multiphase lines.

Modelling and Prediction of NOx Emission in a Coal-Fired Power Generation Plant

In this paper NOx emissions modelling for real-time operation and control of a 200 MWe coal-fired power generation plant is studied. Three model types are compared. For the first model the fundamentals governing the NOx formation mechanisms and a system identification technique are used to develop a grey-box model. Then a linear AutoRegressive model with eXogenous inputs (ARX) model and a non-linear ARX model (NARX) are built. Operation plant data is used for modelling and validation. Model cross-validation tests show that the developed grey-box model is able to consistently produce better overall long-term prediction performance than the other two models.