Transcript 2016-AQSimForOLI

Think Simulation!
Adventures in Electrolytes
AJ Gerbino
Pat McKenzie
AQSim 2016
OLI Electrolyte Simulation
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Introductions
Introduction to OLI, AQSim
◦ Software
◦ Technology
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Application discussion
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Name
Responsibility
Water chemistry interest
Areas of practice
A Technology Company
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Core competencies
◦ Electrolyte thermodynamics
◦ Process simulation
◦ Aqueous corrosion science
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Products
◦ Software
◦ Consulting services
 Model development
 Data development
OLI Partner Company
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Mission: To help clients understand and solve
water-based process chemistry applications
◦ OLI applications consulting
◦ OLI training
◦ OLI software sales
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Business Development Director for OLI
◦ Worldwide: excluding China, India, Japan, SE Asia
Broad spectrum of industries
 Oil & Gas
◦ Exploration and production
◦ Refining
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Chemicals
Power / nuclear power
Metals and mining
Water treatment
Pulp and paper
Engineering companies
Research companies
Think Simulation!
Adventures in Electrolytes
The primary delivery of OLI technology
is through several software products
OLI Electrolyte Simulation
Water chemistry
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Physical and chemical properties of
multi-component systems
Solid-Liquid-Vapor-Organic
◦ equilibrium
All OLI software
◦ kinetics framework
◦ reduction / oxidation
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Some OLI components
Advanced mechanisms
◦ mass transfer
■ ion exchange
Corrosion Prediction
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Real-solution Pourbaix diagrams
Polarization curves
Rates of uniform (general) corrosion
Worst-case pitting rate
◦ Corrosion potential versus
Repassivation potential
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Extreme value statistics EVS (asset life)…
AQ Model
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-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
Mixed Solvent Electrolyte Model
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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
Stream Analyzer
 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
OLI-only Thermodynamics
 OLI Flowsheet: ESP
 Electrolyte Simulation Program
Alliance Partners: OLI Engine
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in
in
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Aspen HYSYS
Aspen Plus
gProms
IDEAS
UniSim Design
PRO/II
OLI as a
property method
In Beta
2016
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Target: Duplicate physical process
◦ Convert disparate analytical data
◦ Determine representative streams / conditions
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Result: reduces laboratory / pilot plant tests
◦ Focus on likely optimum
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Result: anticipate process changes
◦ Develop trends of T, P, comp
◦ Determine benefits &
consequences in advance
Stream/Analysis
Data
Conditions
Scenarios
Setpoints
Software
Process
Schematic
Step 1
Output
Recommendations
Interpretation
Modifications
Step 3
Step 2
Think Simulation!
Adventures in Electrolytes
The key to OLI acceptance
is the ability to predict the properties
of multi-component, complex systems
OLI Electrolyte Simulation
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Speciated model
◦ Liquid, vapor, and solid phases
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Standard-state properties
◦ Helgeson-Kirkham-Flowers-Tanger equation
 for ionic and neutral aqueous species
◦ Standard thermo-chemistry for solid and gas
species
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Excess properties Gibbs energy model
◦ Solution non-ideality
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Algorithms
◦ For solving phase and chemical equilibria
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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
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Speciation based on solvated protons
(e.g., H3O+)
60
(NH4)2SO4, weight %
50
40
(NH4)2SO4
30
(NH4)2SO4.NH4HSO4
20
0C
25C
60C
100C
10
Symbols are experimental
Curves are OLI predicted
10C
40C
80C
NH4HSO4
0
0
10
20
30
40
50
60
70
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H2SO4, weight % (salt free)
90 100
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Corrosion source
Amine-HCl salt deposits
on hot metal surfaces
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Prevention
Prevent salt formation
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Method
Operate refinery unit
above “salt point” T
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Challenge
What is a safe
temperature?
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Solution
Predict sublimation point
and dew point Ts in mixtures
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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
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Trimethylamine
Cyclohexylamine
3-methoxypropylamine
2-dimethylaminoethanol
Diethanolamine
Dimethylisopropanolamine
Dimethylamine
Ethylenediamine
Monoethanolamine
Morpholine
TMA
MOPA
DMEA
DEA
DMIPA
DMA
EDA
MEA
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Methylamine
Methyldiethanolamine
Ethylamine
N-methylmorpholine
Diglycolamine
Diethylamine
N-butylamine
Sec-butylamine
MDEA
DGA
Think Simulation!
Adventures in Electrolytes
Process simulation experts are available
to setup and / or review of simulations
OLI Electrolyte Simulation
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Application building screening and advice
Hotline technical support for clients
Leases
Turnkey leases = software + consulting
◦ Application setup
◦ Application review
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Turnkey Leases
Applications consulting
◦ Delivered in reports or presentations
Consulting
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OLI application screening : chemistry
Validation spreadsheets
Thermophysical modeling service
MSE Regression class
Onto your application!