Opening new doors with ChemistryTHINK SIMULATION!

24th Conference October 23-24, 2007

ESP and the OLI Engine Updates

Robert Young

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What is the OLI Engine?

Non-linear equation solver■ Newton-Raphson method

Thermodynamic property methods■ Helgeson equation of state■ Bromley activity coefficient model■ MSE activity coefficient model■ SRK equation of state

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What Products Use the OLI Engine?

Every OLI product uses the ENGINE■ ESP■ All of the Analyzers■ All Alliance Products

◊ UniSim OLI◊ PROII Electrolytes◊ Aspen OLI◊ HYSYS OLI

■ ScaleChem■ ProChem

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Engine Updates

Mixed-Solvent Electrolytes (MSE)■ Pseudo-components added■ Expanded databank

◊ 1328 species◊ Organics added

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Engine Updates (cont)

Petroleum pseudo components■ A single pseudo-component■ Assays

◊ ASTM D86 data◊ D1160 data◊ D2887 data◊ TBP data

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Engine Updates (cont)

Kinetics■ Reference State Equilibrium Constant

◊ Mole fraction reference state◊ K-Value made available to Kinetic Interface

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Engine Updates (cont)

Transport Properties■ Gas Phase

◊ Added Viscosity◊ Added Thermal Conductivity◊ Added Diffusivities

■ Liquid Phase◊ Electrical Conductivity◊ Diffusivities◊ Viscosity

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Engine Updates (cont)

Calculation speed■ Added MSE two liquid phase initializer■ Added solid inclusion initializer

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What is ESP?

Environmental Simulation Program■ Plant flowsheeting program■ Sequential modular approach■ Available unit operations

◊ Mixer and Splitters◊ Distillation Columns◊ Reactors (including Bio-reactors)◊ Neutralizers◊ Heat Exchangers◊ Compressors

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ESP Updates

Mass Transfer Limited Tower■ Calculation of Mass Transfer Coefficients

◊ Packed Towers (Billet and Schultes)◊ Sieve Trays◊ Bubble Cap◊ Valve Trays

■ User Added Mass Transfer Coef routine■ Calculation of Heat transfer Coefficient

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Column Stage

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Mass Transfer Limited Tower

Vapor Moles Transferred■ Ni=VMTCi*Area*(YBi-YIi)

Liquid Moles Transferred■ Ni=LMTCi*Area*(XIi-XBi)■ Where:

◊ Ni - moles transferred◊ VMTCi - Vapor side mass transfer coefficient◊ LMTCi - Liquid side mass transfer coefficient◊ Area - Interfacial area

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Mass Transfer Limited Tower

Vapor – Liquid Equilibrium■ YIi = Ki*Xii

Mass Transfer Coefficient Calculation■ Packed towers

◊ Billet and Schultes◊ TransIChemE, Vol 77◊ September 1999

∆Mass transfer coefficient is a function of:» Packing type and size» Transport properties» Phase density and flow rate

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OLI Alliance Engine

What is the OLI Alliance Engine?■ Callable Interface to OLI Engine

◊ Supports typical flash types∆ Temp, Press∆ Bubble point∆Dew point∆ Vapor, Press∆ Enthapy, Press∆ Etc.

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OLI Alliance Engine (Cont)

Honeywell’s Unisim■ Supports both Aqueous and MSE models■ Contains OLI tower program■ Contains OLI mass transfer tower■ User Interface for OLI PRO■ Pseudo components and Assays■ Last update Sept 2007 (OLI version 7.0)

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OLI Alliance Engine (Cont)

Aspen Plus and OLI■ Supports Both Aqueous and MSE models■ Contains OLI Tower program■ Pseudo components and assays■ OLI Engine is a Property Option in Aspen■ Last update July 2007 (OLI version 7.0)

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OLI Alliance Engine (Cont)

Aspen HYSYS and OLI■ Supports Aqueous model■ Contains OLI Tower program■ Implemented as a fluid package■ Last update 2003 (OLI version 6.6)

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OLI Alliance Engine (Cont)

SimSci PRO/II■ Contains both Aqueous and MSE models■ Last update July 2006 (OLI version 7.0)