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ABSTRACTS
Tuesday - Session I Thermodynamics
Pyrohydrolysis of metal chlorides feasibility study
Dr.-Ing. Oliver Gnotke, Kronos International, Inc & Mr. Jim Berthold, OLI (speaker)
Production titanium dioxide creates significant amounts of an aqueous metal chloride solution as a by-product. Instead of neutralizing the metal chloride solution and landfilling the solid residue, pyrohydrolysis is a viable way to convert metal chlorides from TiO2 production into the valuable products hydrochloric acid and metal oxides with iron oxide as main component. The metal chloride solutions are complex highly concentrated aequeous solutions of di- and trivalent iron chlorides, other metal chlorides and hydrochloric acid. Kronos followed a theoretical approach for a feasibility study to assess the pyrohydrolysis process. As a first step it was essential to evaluate the applicability of OLI Stream Analyser for metal chloride solutions. For the simulation of a pyrohydrolysis process especially the prediction of solubility limits of salts and vapour pressures of HCl are important . Available literature data was taken for the system FeCl2-HCl-Water and compared with OLI results. The deviation of OLI results and literature data were quite small. This qualified OLI as a valuable tool for the feasibility study.
The impact of surface complexation on metal solubility
Mr. Marc Laliberté, Veolia Water Solution & Technologies
Surface complexation plays a significant and under appreciated role in limiting the solubility of many metals. The presentation will use cadmium as an example. We will cover basic properties of the Cd+2 ion in water, and show that hydroxide precipitation is inconsistent with environmental regulations and experimental results. We will then show how the experimental data is explained by surface complexation, how to incorporate surface complexation in OLI software and calibrate the model, and how once surface complexation is taken into account environmental regulations can be met. The presentation concludes with a review of ions where surface complexation plays a significant role, the limits of surface complexation modelling as implemented by OLI, and the implications of taking into account surface complexation for water treatment.
New development in boric acid studies
Professor Peter Tramaine, University of Guelph
Advances in electrolyte thermodynamics
Mr. Andre Anderko, PhD, OLI
Engineering a rare earth filtration system
Kevin Blinn, Rutgers
Tuesday - Session II - Applications
Product development updates
Mr. Chris Depetris, OLI
Autoclave simulation
Mr. Tracey Jackson, PhD Baker Hughes
Bringing OLI MSE into PHREEQC for reservoir simulations – application to subsurface challenges
Tim Tambach, Shell Global Solutions Int’l B.V.
Projects involving injection of reactive fluids and gases in subsurface reservoirs are becoming more common in the oil and gas industry, for example subsurface storage of CO2 and water flooding for improved oil recovery (IOR). Such operations demand forecasting of the geochemical changes to the reservoir minerals and formation water, which can be computed using reactive transport modelling (RTM). This simulation technique couples gas and fluid flow with geochemical reactions. In Shell we use our in-house reservoir simulator MoReS, coupled to the open source geochemical software PHREEQC [1], for RTM computations.
A reliable geochemical database is of crucial importance for accurate predictions of the geochemical impact. PHREEQC is distributed with several different databases, which frequently produce significantly different results [2]. At the same time, OLI MSE [3] has a solid foundation and is currently the standard tool in Shell for computing chemical reactions and phase partitioning of solids, fluids, and gases in wells and downstream applications (production chemistry). For the reasons given above we implemented the OLI MSE model into MoReS-PHREEQC, enabling accurate and consistent integrated RTM simulations. We validated our work by computing saturation indices (SIs) and species molalities using both OLI and MoReS-PHREEQC in a wide pressure, temperature, and salinity range.
We used RTM to compute the long-term fate of CO2 injection in a carbonate aquifer, based on a measured formation water composition. The results demonstrate that CO2 dissolves and dissociates in the formation water, leading to a lower pH and dissolution of calcite and dolomite. This leads to oversaturation and precipitation of anhydrite. The overall balance of mineral reactions in terms of porosity is very small, which is comparable to observations in other work [4]. We also used RTM to understand the potential and risk of barite scaling as a result of seawater injection for IOR. The measured and simulated production water geochemistry as a function of time shows good agreement. We used the results to identify which production wells are likely to encounter scaling and require protective measures in the near future.
Reconciliation of SAGD produced fluids using OLI simulation with UniSim Design
Josh Lawrence, Fluor & Peter de Jonge, Honeywell
A strong process design begins with a thorough appreciation of the scope design basis. This is especially true of SAGD facility design, which commonly relies on empirical production and water composition data from operating facilities to define the basis of future projects. Process simulation using the OLI Electrolyte fluid package within UniSim Design software is a powerful tool for validating VLLE behavior and resultant water chemistry. This presentation looks at how electrolyte simulation begins creating value on SAGD projects by allowing for rigorous evaluation of design basis information.
Tuesday - Session III
Corrosion simulation updates
Mr. Andre Anderko, PhD, OLI
<Available spot>
To be announced
Corrosion of reinforced concrete structures: a multi-component reactive transport modeling approach
Professor Moh Boulfiza, University of Saskatchewan
OLI's expertise is called upon to model coolant radiolysis in the ITER
Professor Digby Macdonald, University of California at Berkeley and George Engelhardt, OLI
The International Tokamak Experimental Reactor (ITER) is currently being built in Cadarache, France as an international cooperative project to demonstrate the feasibility of fusion power. If successful, this technology will usher in inexpensive and potentially unlimited electrical energy, which will result in a substantial increase in the standard of living of much of the World’s population. Fusion of the isotopes of hydrogen (2H1 + 3H1 à 4He2 + 1n0) produces high energy neutrons (17 MeV) and γ-photons (>5 MeV) of high intensity (flux) that interact with the coolant (water) to produce a variety of radiolysis products, including H2, O2, H2O2, H, OH, O2-, O22-, e-(aq), among other products. These radiolysis products establish the corrosion environment within the primary heat transport system (PHTS). OLI Systems has been called upon by the Oak Ridge National Laboratory of DOE to predict the concentrations of radiolysis products around the PHTS during multiple “burn” and “dwell” cycles. This project was awarded upon the basis of previous work on modeling coolant radiolysis in fission reactors (BWRs and PWRs). The project will significantly expand OLI System’s penetration into this emerging energy market. This talk will outline our approach to addressing the needs of DOE in this important program.
Tuesday - Session III - Corrosion
Wednesday - Session IV
OLI Engine improvements
Mr. Prodip Kundu, PhD, OLI
OLI Flowsheet: ESP
Mr. Sachin Dajula, OLI
Ionic modeling to assess membrane fouling
Professor Jonathan Brant, University of Wyoming
TMA –CO2 and forward osmosis
Professor Vladimiros Papangelakis, University of Toronto
Modeling of novel mixed salt CO2 capture and regeneration process
Mr. Palitha Jayaweera, SRI
Use of OLI to model a novel forward osmosis process and its implementation in seawater desalination reverse osmosis plants Forward Water Technologies and Queen’s University
Wednesday - Session IV - Process Technology 1
OLI Engine improvements
Mr. Prodip Kundu, PhD, OLI
OLI Flowsheet: ESP
Mr. Sachin Dajula, OLI
Ionic modeling to assess membrane fouling
Professor Jonathan Brant, University of Wyoming
TMA –CO2 and forward osmosis
Professor Vladimiros Papangelakis, University of Toronto
Modeling of novel mixed salt CO2 capture and regeneration process
Mr. Palitha Jayaweera, SRI
Use of OLI to model a novel forward osmosis process and its implementation in seawater desalination reverse osmosis plants Forward Water Technologies and Queen’s University
Wednesday - Session V - Process Technology 2
Sulfamic Acid Purification Process Development using OLI: Flowsheet ESP
Mr. Steven Grise, Chemours
Ettringite formation as a means of treating sulfate in mining waste water
Ms. Krystal Perez, CH2M HILL
Simulating difficult inorganic process chemistry with OLI Developer Edition
Mr. Corey Milne, PhD Compass Minerals
The simulation of Compass Minerals’ production of NaCl, K2SO4 and MgCl2 from the waters of Utah’s Great Salt Lake is challenging because of the high concentration 5-ion chemistry and the diversity of processes. OLI MSE regression of private data improved the K2SO4 plant chemistry simulation over previous models. OLI ESP was inadequate for simulating some important plant process steps. OLI Developer Edition was utilized with an Excel VBA simulation to call the OLI chemistry engine with the private potassium chemistry databank for the plant simulation. This simulation also utilizes a non-OLI chemistry model for the solar evaporation ponds to simulate plant and pond process stream interactions.
Automating calculations using the OLI Engine to generate a database with comprehensive chemical characterization of multiple samples
Mr. Alberto Gonzalez, Teck Metals and Mr. Jim Hardy, ChemCorr LLC (speaker)
Using OLI to understand and predict the corrosion of crude distillation tower: Part 1: validation against field data
Mr. Benoit Albinet, Total, and Ms. Rasika Nimkar, OLI (speaker)
Amines content has increased in crude oil since past few years. This increase is mainly due to the use of H2S scavengers during the logistic of crude. These new species, while not extracted in the desalter, strongly contribute to an increase of fouling and corrosion rates in the top trays of the distillation tower (naphtha/jet section). Controlling the amine re-entry in the distillation column plays a key-role in maintaining good condition of the Distillation unit. OLI electrolyte thermodynamic tool, was used extensively to understand the main factors controlling the re-entry of these amines and to determine their distribution in the distillation column. Which would help in understanding the effects of the controlling factors. The simulation allowed designing technical solutions to control these unwanted species. The approach was compared with field data with a good consistency.
Best practices in process design
Dr.-Ing. Peter Poellmann, AQSim Europe
Separations of REEs from fertilizer waste streams
Zhichao Hu, Rutgers
Roundtable discussion: future directions in simulation important to you
Mr. Andre Anderko, PhD, OLI and Ms. Pat McKenzie, AQSim
Thermodynamics
Corrosion
Applications
Process Technology 1
Process Technology 2
Modeling localized corrosion and cracking in severe oil & gas well environments
Mr. Liu Cao, PhD, DNV-GL
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