the oli engine and esp updates

Think Simulation! Adventures in Electrolytes

OLI Simulation Conference 2012

The OLI Engine and ESP

October 17, 2012

Updates of the OLI Engine

• Sublimation

• Sublimation is automatically enabled in the MSE model

• Pre-scaling tendency

• It is calculated in Analyzer Studio as an option

• Salt point calculation

• It is available in ESP

• Improvement of convergence

• Initializer handles liquid-liquid equilibrium for the Aqueous model

• Improvement of adiabatic flash calculation


• Regression

• Capable of taking acid/base simultaneously for fixed pH calculation

• Capable of regressing inflow species

Regress titration curve

• Capable of regressing kinetic reaction parameters

It works for standard kinetic reaction

• Adsorption

• Reduce the number of “artificial” molecular species required for modeling surface complexation

• Capable of simulating stream with only ion exchange species


• Key component in Liq-2 phase

• Allow user to set key component and its mole fraction in the Liq-2 phase


• Speed up the Engine for the MSE framework

• A sparse matrix storage technology applied to calculation of activity coefficient and aqueous phase density

• New options created to eliminate enthalpy, density and transport property calculations

• Arithmetic operations optimized to avoid unnecessary initialization and calculation of the infinite dilution limit of activity coefficient

• Acceleration of the calculation of diffusivity

Updates of ESP: Reservoir to Surface

• Reservoir to Surface

• Predict speciation and scaling of reservoir based on experimental measurements on the surface

Updates of ESP: Calculator & controller

• Calculator

• Calculate properties, for example partial pressure of CO2 in the vapor stream, total deposit solid (TDS) based on the ASAP internal variables

• Enabled to create a control strategy by combining with OLI controller blocks, for example, to control partial pressure of CO2 of a mixer by adjusting inflow temperature

Updates of ESP:

Calculator & controller

Updates of ESP: Stream/block toggle

Updates of ESP: Calculator & controller

Updates of ESP: Enthalpy as a control spec

Updates of ESP

• Material code split

• Separate inflow based on material codes such as H(+1), C(+4) …

• It may be used to mimic membrane applications

Updates of ESP

• Set block ignore

• Allows users to skip calculation of some blocks in a process flowsheet

Updates of ESP

• Align input and output files of ESP to double precision format

• The .bin and .bst files are in double precision

• Databank will be the next

• Standardize the FORTRAN code, and convert FORTRAN compiler from Digital to Intel

Progress in DynaChem

• DynaChem handles large cases

• User can set the size (NNSP, NBLOCK) via Registry or Environmental variables

• DynaChem interactively displays 2nd liquid phase compositions

Progress in DynaChem: 2nd liquid phase composition

Progress in DynaChem: Material code and scaling tendency

• DynaChem plots material code groups and scaling tendencies

• MCL_H(+1), MCV_H(+1), MCS_H(+1), MCL2_H(+1) --- H(+1) in different phases

• SC_NACLPPT --- scaling tendencies of NaClPPT

Progress in DynaChem: Material code and scaling tendency

Progress in DynaChem

• DynaChem handles adsorption

• Able to plot and display surface complexation species correctly

• Capable of handling large ion exchange reactions

Mass transfer column in Aspen+

• OLI mass transfer column will be available via Aspen+

Mass transfer column in Aspen+

OLI column technology in UniSim

• OLI column technology in UniSim

• OLI equilibrium column for electrolyte system

• OLI mass transfer column for electrolyte system

• OLI mass transfer column for non-electrolyte system

What ‘s next?

• Regression of kinetic reaction parameters based on a process (or blocks)

• Kinetic reaction in UniSim

• SQL version of databank

• Windows version of ESP

the oli engine and esp updates

Documents