1. OLI technology & electrolyte simulation
AJ Gerbino Pat McKenzie
AQSim 2016

2. Agenda Introductions Introduction to OLI, AQSim Application discussion
Software
Technology
Application discussion

3. Introductions Name Responsibility Water chemistry interest
Areas of practice

4. Who is OLI A Technology Company Core competencies Products
Electrolyte thermodynamics
Process simulation
Aqueous corrosion science
Products
Software
Consulting services
Model development
Data development

5. AQSim OLI Partner Company
Mission: To help clients understand and solve water-based process chemistry applications
OLI applications consulting
OLI training
OLI software sales
Business Development Director for OLI
Worldwide: excluding China, India, Japan, SE Asia

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

7. OLI Software
The primary delivery of OLI technology is through several software products

8. Process Simulation Software
Water chemistry
Physical and chemical properties of multi-component systems
Solid-Liquid-Vapor-Organic
equilibrium
kinetics framework
reduction / oxidation
Advanced mechanisms
mass transfer ■ ion exchange
All OLI software
Some OLI components

9. Corrosion Simulation Software
Corrosion Prediction
Real-solution Pourbaix diagrams
Polarization curves
Rates of uniform (general) corrosion
Worst-case pitting rate
Corrosion potential versus Repassivation potential
Extreme value statistics EVS (asset life)…

10. AQ model strengths / limits
-50 to 300 C
0 to 1500 bar
0 to 30 molal ionic strength
5,500 species database
~2000 solids
~2500 organics
85 elements and their aqueous species

11. MSE model strengths / limits
Mixed Solvent Electrolyte Model
0 to 1 mol fx solute
90% of Tc
0 to 1500 bar
50% of the AQ framework
Can be more challenging to interpret
Non-aqueous electrolytes
2nd electrolyte phase
Sublimation as a new phenomenon
Rewrite / many ‘wish list’ improvements

12. OLI Studio Stream Analyzer Corrosion Analyzer Studio ScaleChem
Single point, survey, mix & separate
Ionic input / data reconciliation
Corrosion Analyzer
Real-solution Pourbaix diagrams
Polarization curves
OLI’s corrosion science
Studio ScaleChem
Upstream focus

13. OLI Software - Flowsheeting
OLI-only Thermodynamics
In Beta 2016
OLI Flowsheet: ESP
Electrolyte Simulation Program
Alliance Partners: OLI Engine
in Aspen HYSYS
in Aspen Plus
in gProms
in IDEAS
in UniSim Design
in PRO/II
OLI as a property method

14. How OLI tools help clients
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

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

16. OLI Technology
The key to OLI acceptance is the ability to predict the properties of multi-component, complex systems

17. OLI electrolyte thermodynamics
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

18. Moving to the MSE model 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., H3O+)

19. NH3, H2SO4, H2O 100% water to 100% salt
Symbols are experimental
Curves are OLI predicted

20. Chemistry in refining overheads
Corrosion source Amine-HCl salt deposits on hot metal surfaces
Prevention Prevent salt formation
Method Operate refinery unit above “salt point” T
Challenge What is a safe temperature?
Solution Predict sublimation point and dew point Ts in mixtures

21. Chemistry in refining overheads
OLI consortium formed 10 years ago
Measurements and data regressions
20 amine hydrochlorides added to OLI
Proprietary until Nov 2015
Now part of the OLI MSE databank

22. Amines from the consortium
Trimethylamine TMA
Cyclohexylamine
3-methoxypropylamine MOPA
2-dimethylaminoethanol DMEA
Diethanolamine DEA
Dimethylisopropanolamine DMIPA
Dimethylamine DMA
Ethylenediamine EDA
Monoethanolamine MEA
Morpholine

23. Amines Methylamine Methyldiethanolamine MDEA Ethylamine
N-methylmorpholine
Diglycolamine DGA
Diethylamine
N-butylamine
Sec-butylamine

24. OLI Advisors
Process simulation experts are available to setup and / or review of simulations

25. OLI assistance in applications
Application building screening and advice
Hotline technical support for clients
Turnkey leases = software + consulting
Application setup
Application review
Applications consulting
Delivered in reports or presentations
Leases
Turnkey Leases
Consulting

26. OLI assistance in applications
OLI application screening : chemistry
Validation spreadsheets
Thermophysical modeling service
MSE Regression class

27. Questions?
Onto your application!