Current problems in the modelling of chemical reactors

Modelling of chemical reactors is reviewed with an emphasis on process development and scale-up. A distinction is made between modelling of chemical kinetics, of rate processes in volume elements and of whole reactors. Examples are mainly taken from papers presented at the Sixth International Symposium on Chemical Reaction Engineering. Special attention is given to the modelling of single phase reactors, fixed beds, trickle beds, fluid beds, and gas bubble reactors.     

Developing human factors/ergonomics as a design discipline

This paper deals with internal challenges that the human factors/ergonomics (HFE) research faces when wishing to strengthen its contribution to development of work systems. Three established characteristics of high-quality HFE, i.e., HFE takes a systems approach, HFE is design-driven, and HFE focuses on two closely related outcomes, performance and well-being, are taken as a starting point of a methodological discussion, in which conceptual innovations, e.g. adopting the technology-in-use perspective, are proposed to support development of HFE towards the high-quality aims. The feasibility of the proposed conceptual choices is demonstrated by introducing a naturalistic HFE analysis approach including four HFE functions. The gained experience of the use of this approach in a number of complex work domains allows the conclusion that becoming design-driven appears as that most difficult quality target for HFE to reach. Creating an own design discipline identity in a multi-voiced collaboration is the key internal challenge for human factors/ergonomics.     

Development of a system‐based water balance model to assess interrelated physical and anthropogenic constraints in lake and reservoir watersheds,applied to Coeur d'Alene Lake,Idaho, USA

This study presents a methodology for the development of a water balance model that uses publicly available data in a manner useful to water scientists and managers who manage complex lake and reservoir watersheds. The approach was applied to Coeur d'Alene Lake, a naturally occurring lake that is controlled by a dam located on its outlet (Spokane River) in North Idaho, USA. As in many other areas, the region surrounding Coeur d'Alene Lake has experienced high rates of population growth in recent years, and there is concern that, as consumptive water use increases, the lake will eventually not be able to be managed to simultaneously maintain the federally mandated minimum flow requirements in the Spokane River and also maintain the target summertime elevation of 2128 feet (648.6 m) for recreation and hydropower purposes. The complexity caused by the competing uses at Coeur d'Alene Lake makes it an excellent case study for similarly characterized watersheds. Both a natural flow model and regulated elevation model were developed, and sensitivity analysis was conducted on both models to evaluate which lake processes have the greatest effects on lake elevation, thereby requiring the most attention. A ‘low‐flow’ scenario was modelled to demonstrate the usefulness of the model and to inform Coeur d'Alene Lake regional stakeholders regarding the interrelationship between current water policy and the lake's physical behaviour under stressed conditions that could result from climate change. Model result indicates that, while lake elevation may be maintained at the summertime elevation of 2128 feet (648.6 m) under a low‐flow scenario, the outflows in the Spokane River start to approach the minimum flow requirements in the month of August. The developed approach is useful where publicly available data exist and allows for economic, yet rigorous, water resources systems evaluation without requiring significant field data collection.     

Flood Inundation Modelling for Mid‐Lower Brisbane Estuary

This study utilizes a two‐dimensional hydrodynamic model to calibrate and validate an inundation model for the Brisbane River estuary in Queensland, Australia. The bathymetry data used in the hydraulic model are derived from one arc second (1 s) shuttle radar topography mission digital elevation model, and the two‐dimensional hydraulic model is parameterized using the generated bathymetry with four open boundaries with water level observations and roughness coefficients. The calibration performance is evaluated by comparing the simulated results with the digitized records during the January 2013 flood event (a low magnitude event) at three gauging stations. The calibrated model is validated with water level data and available discharge data during the January 2011 flood (a large magnitude event) at four gauging stations located along the Brisbane River. Different performance indices are applied to demonstrate that the developed model performs well during calibration and validation. A sensitivity analysis is presented to assess the influence of riverbed elevation changes on the model because the main uncertainty of the model is the bathymetry data. The proposed model with the shuttle radar topography mission digital elevation model‐derived riverbed elevation for the Brisbane estuary is able to predict the flood inundation extent at an accuracy of 66.9% which is higher than or comparable with the accuracies of the existing studies. However, it is expected that the accuracy will increase if some improved bathymetry data become available in the future. Copyright © 2016 John Wiley & Sons, Ltd.     

Explicit numerical simulation of suspension flow with deposition in porous media: influence of local flow field variation on deposition processes predicted by trajectory methods

A new explicit numerical simulation (ENS) method based on lattice-gas automata (LGA) is introduced here for the flow of solid/fluid suspensions with deposition in porous media. The ENS method explicitly resolves the dynamics of the individual solid particles and the suspending fluid in the domain defined by the pore walls and solid particle surfaces. After describing the new method, it is applied to the study of solid/fluid suspension flow with deposition in a constriction and in a model random porous solid. This study clearly demonstrates that the deposits strongly influence the local flow fields, which in turn affect the deposition process indicating that this interplay should be modelled if accurate results are desired from trajectory methods.     

Brain mass estimation by head circumference and body mass methods in neonatal glycaemic modelling and control

Introduction

Hyperglycaemia is a common complication of stress and prematurity in extremely low-birth-weight infants. Model-based insulin therapy protocols have the ability to safely improve glycaemic control for this group. Estimating non-insulin-mediated brain glucose uptake by the central nervous system in these models is typically done using population-based body weight models, which may not be ideal.

Method

A head circumference-based model that separately treats small-for-gestational-age (SGA) and appropriate-for-gestational-age (AGA) infants is compared to a body weight model in a retrospective analysis of 48 patients with a median birth weight of 750 g and median gestational age of 25 weeks. Estimated brain mass, model-based insulin sensitivity (S_I) profiles, and projected glycaemic control outcomes are investigated. SGA infants (5) are also analyzed as a separate cohort.

Results

Across the entire cohort, estimated brain mass deviated by a median 10% between models, with a per-patient median difference in S_I of 3.5%. For the SGA group, brain mass deviation was 42%, and per-patient S_I deviation 13.7%. In virtual trials, 87–93% of recommended insulin rates were equal or slightly reduced (Δ < 0.16 mU/h) under the head circumference method, while glycaemic control outcomes showed little change.

Conclusion

The results suggest that body weight methods are not as accurate as head circumference methods. Head circumference-based estimates may offer improved modelling accuracy and a small reduction in insulin administration, particularly for SGA infants.     

Aromatic gas oil cracking under realistic FCC conditions in a microriser reactor

A paraffinic hydrowax feed spiked with naphthalene, anthracene, and phenanthrene was cracked in a once-through microriser reactor at 575 °C and with a catalyst-to-oil (CTO) ratio of 4.8 g_cat g_oil⁻¹. The conversion by cracking reactions is limited to the paraffinic fraction of the feed and the alkyl groups associated with the benzene ring in aromatic compounds; the aromatic probes did not crack under the applied conditions, and in fact an additional amount of naphthalene was formed by complex dealkylation and hydrogen transfer reactions. The ‘uncrackabilty’ of aromatics was directly demonstrated by processing an aromatic gas oil, containing 33.3 wt% aromatics. Experiments were performed with residence times between 0.05 and 8.2 s, keeping the temperature (525 °C) and CTO ratio (5.5 g_cat g_oil⁻¹) constant. The data was interpreted with a simplified first-order five-lump kinetic model, where approximately 19 wt% of the feed was found to be uncrackable. HCO (feedstock) conversion took mainly place during the first two seconds and coke was only formed during the first 50 ms of catalyst-oil contact. Gasoline was not overcracked to gas. Approximately 50 wt% of the LCO fraction was formed during this 50 ms and did not change thereafter.     

Characterization of the reactivity of limestones with SO2 in a fluidized bed reactor

The reaction between SO₂ and calcined limestone particles has been studied in a fluidized bed combustor. Measurements of sorbent reactivity with SO₂ were made for small batches of limestone injected into the combustor. Simultaneous continuous combustion of bituminous coal provided conditions like those of a boiler for study of the sulphation reaction. A semi-empirical rate model of the CaO-SO₂ reaction has been developed. External mass transfer of SO₂, diffusion within the particles and chemical reaction are taken into account. The limestone reactivity with SO₂ is characterized by two parameters which are dependent on the temperature and sorbent particle size. A model for predicting the limestone requirements in a fluidized bed boiler has been developed. Parameters from the batch experiments are included. The predictions for sulfur retention agree with the experimental results. In addition, effects of operating conditions (gas velocity, recycle, limestone particle size) on the retention of SO₂ were simulated using the model.