Think Simulation! Harnessing the power of the OLI Engine

OLI Simulation Conference 2010

The OLI Engine and ESP Updates

Adrian Ferramosca & Honggang Zhao

Outline

• The OLI Engine

• ESP

• Thermodynamic and transport properties

• Alliance Engine

What is the OLI Engine?

• The basis for all other OLI software

• It allows for varied calculations for single stream defined on either a molecular or ionic basis

• It provides the OLI databanks, the thermodynamic frameworks and the solvers

• The OLI Engine solver

• Initializer using the inside-out method

• Newton-Raphson method

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

gProms

IDEAL

• ScaleChem

• ProChem

• OLIPro

Engine Updates

• Redox reaction • Users can select individual oxidation states of

redox system, instead of the entire systems

• Redox equations are generated at runtime, instead of reading from the databank

• Example: Fe/Cl/N

Fe(0) – Fe(+2) – Fe(+3)

Cl(-1) – Cl(+1) – Cl(+3) – Cl(+4) – Cl(+5) – Cl(+7)

N(0) – N(+2) – N(+3) – N(+5) – N(-3) – N(+1) –

N(-2) – N(-1) – N(+4)

Redox Reaction

Redox Reaction

Redox Reaction

• REDDAT (shown in .mod file)

N2AQ+0.5OHION+2.5H3OION=2NH4ION+1.5O2AQ

NOAQ+0.25OHION+1.25H3OION=NH4ION+1.25O2AQ

NO2ION+1.5H3OION=NH4ION+1.5O2AQ+0.5OHION

NO3ION+1.5H3OION=NH4ION+2O2AQ+0.5OHION

.2H2AQ+.1O2AQ=.2H2O

Engine Updates

• The adsorbed phase

• The active model for the adsorbed phase was converted to mole fraction basis.

• Adsorption model, ion exchange, surface complexation, and molecular adsorption have been available since version 7

• The Wilson activity model for the adsorbed phase was implemented in addition to the Margules model

Adsorbed Phase

Adsorbed Phase

Adsorbed Phase

Engine Updates

• The initalizer was improved to cover

• Second liquid phase

• Solids phase

• Fix/free calculations

• Adiabatic calculation

• Calculation speed

• The Engine had been speeded up for large cases, especially for MSE model

Engine Updates

• Code reorganization

• Switched to Intel 11.1 compiler

• File structure has been reorganized

• Analyzer and ESP engines merged

• Build system standardized across base and Alliance products

• Fortran code has been made more robust

• Alliance code integrated into standard engine build system

Engine Updates

• Configuration management • Automated build scripts

• Number of test sets significantly increased

• Test procedures automated

• Regular builds and tests

• Automated result checking and validation

• Benefits include: Simultaneous release of standard and Alliance engines

Improved quality and consistency of results across products

ScaleChem updates

• Generation of PVT file for Pipesim (industry standard multiphase fluid flow simulator)

• Pre and Post scaling tendencies and amount of scale for each species, and total

• Pipesim reads PVT file to model scaling in pipeline (subject of a later presentation)

What is ESP?

• Environmental Simulation Program (ESP) • Plant flowsheet program

• Sequential modular approach

• Available unit operations

Mixer and splitters

Distillation columns

Reactors (including bio-reactors)

Neutralizers

Heat exchangers

Compressors

DynaChem

• Dynamic simulation component of the ESP

• Unit: entry, tank, pipe

• Node: mass/energy

• Valve

• Pump

• Controller

Progress in DynaChem

• Allow to have suspended solids in a tank, is also able to control the solid level

• The solid phase in a tank is identified as grey to distinguish with liquid

• The solid may flow through any exit of a tank as long as the solid level is at or above the level of the exit

Progress in DynaChem

• Allow to control suspended solid species in liquid phase

• Mass flow controller implemented

• The screen can display multiple units simultaneously

• A standalone routine to dynamically export data to Excel

Progress in DynaChem

Progress in DynaChem

Rate-Based Column: Stage

L

j

L

j

ji

j

T

H

x

L

1

1

1,

1

L

jQ

L

j

L

ji HFD ;,

V

j

V

ji HFD ;,

V

j

V

j

ji

j

T

H

y

V

1

1

1,

1

V

j

V

j

ji

j

T

H

y

V

,

L

j

L

j

ji

j

T

H

x

L

,

V

jQ

Vapor side draw

Liquid side draw

iN

E

Liquid Vapor

V

jiSD ,

L

jiSD ,

Rate-Base Column: Unknowns

Bulk composition (L ,V) 2n

Interface (L,V) composition 2n

Mole transfer n

Temperature (L, V, Interface) 3

Flow rate (L, V) 2

jiX , jiY ,

I

jiX ,

I

jiY ,

jiN ,

L

jTV

jTI

jT

jL jV

Rate-Base Column: Equations

• Material balance equations

• Liquid phase (n)

• Vapor phase (n)

• Phase equilibria equations

• Mass transfer equations

niXKYI

ii

I

i ,,3,2,1,

niNN i

L

i ,,3,2,1,

niNN i

V

i ,,3,2,1,

Rate-Base Column: Equations

• Heat balance equations

• Liquid phase

• Vapor phase

• Interfacial region

• Mole fraction summations

• Liquid phase

• Vapor phase

11

n

i

iX

11

n

i

iY

Progress in Rate-Based Column

• Converted to species base from molecular base

• Mass/Heat Transfer Coefficients Packed Column

Sieve Tray

Bubble Cap

Valve Tray

• Film discretization method for liquid phase interfacial region

Next Development

• Develop model of mutual diffusivity

• Move to Maxwell-Stefan equation

Properties update

• API 8 method for pseudo components and assays

• Standard ideal liquid volume

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.

OLI Alliance Products

UNISIM Aspen Plus Hysys Pro/II

Aqueous model

MSE model Tower Regular

&Rate

regular regular N/A

Pseudo/assay

Latest update V8.2.4 V8.2.3 V8.2.3 V8.2.4

Misc. No re-flash

OLI Pro

Property option

Fluid package