1. Think Simulation! Adventures in Electrolytes OLI Electrolyte Simulation AQSim February 2016

2.  Introduction to OLI, AQSim ◦ Software ◦ Technology  Onto the class

3.  Name  Role in your organization  Any simulation experience?

4.  Core competencies ◦ Electrolyte thermodynamics ◦ Process simulation ◦ Aqueous corrosion science  Products ◦ Software ◦ Consulting services  Model development  Data development A Technology Company

5.  Mission: to help clients solve water chemistry issues ◦ OLI applications consulting ◦ OLI training ◦ OLI software sales  Business Development Director for OLI ◦ Sales Director Worldwide x-China, x-Japan, x-India, x-SE Asia An OLI Partner Company

6.  Oil & Gas ◦ Exploration and production ◦ Refining  Chemicals  Power / nuclear power  Metals and mining  Water treatment  Pulp and paper  Engineering companies  Research companies Broad spectrum of industries

7.  Physical and chemical properties of multi-component systems  Solid-Liquid-Vapor-Organic equilibrium  Upstream chemistry range ◦ From 8 standard scales  Carbonates  Sulfates  Halites ◦ To the entire scope of OLI chemistry

8.  -50 to 300 C  0 to 1500 bar  0 to 30 molal ionic strength  6,000 species database ◦ ~2000 solids ◦ ~2500 organics ◦ 85 elements and their aqueous species AQ Model

9.  0 to 1 mol fx solute  90% of T c  0 to 1500 bar  40% of the AQ framework  More sophistication needed in interpretation Mixed Solvent Electrolyte Model Non-aqueous electrolytes 2 nd electrolyte phase Sublimation as a new phenomenon Rewrite / many ‘wish list’ improvements

10.  Mineral scale prediction ◦ Scale tendency ◦ Amount of scale formed  Complex chemistry analysis ◦ Ethylene glycols, methanol  MEG, MeOH regeneration processes  CO2/H2S corrosion rates  Pipeline scale prediction ◦ Scale appearance and disappearance lines ◦ PVT file generation to PIPESIM

11.  Studio ScaleChem (Scale Analyzer) ◦ Simple chemisty  complex chemistry ◦ AQ and MSE model ◦ Mineral scale prediction  Studio: Corrosion Analyzer ◦ CO2, H2S corrosion simulation ◦ Materials screening  OLI Engine in flowsheet simulation ◦ OLI Only solution: ESP ◦ OLI as a property method in Alliance Partner product  OLI Engine: PIPESIM PVT File ◦ PVT File generation for use in PIPESIM

12.  Target: Duplicate physical process ◦ Convert disparate analytical data ◦ Determine representative streams / conditions  Result: reduces laboratory / pilot plant tests ◦ Focus on likely optimum  Result: anticipate process changes ◦ Develop trends of T, P, comp ◦ Determine benefits & consequences in advance

13. Process Schematic Conditions Scenarios Setpoints Output Recommendations Step 1 Step 2 Step 3 Modifications Stream/Analysis Data Software Interpretation

14. Think Simulation! Adventures in Electrolytes OLI Electrolyte Simulation The key to OLI acceptance is the ability to predict the properties of multi-component, complex systems

15.  Speciated model ◦ Liquid, vapor, and solid phases  Standard-state properties ◦ Helgeson-Kirkham-Flowers-Tanger equation  for ionic and neutral aqueous species ◦ Standard thermo-chemistry for solid and gas species  Excess properties Gibbs energy model ◦ Solution non-ideality  Algorithms ◦ For solving phase and chemical equilibria

16.  Kept the same Helgeson equation of state  Added a more complex activity model ◦ Debye – Huckel long range term ◦ New ionic interaction (middle-range) term  Electrolytes ranging from dilute solutions  pure solutes ◦ Short-range term for interactions  between neutral molecules based on the UNIQUAC model  Speciation based on solvated protons (e.g., H 3 O + )

17. Symbols are experimental Curves are OLI predicted

18. Onto the class!