Engine

• Enhancement: Reaction Kinetics have been upgraded to allow a user to supply their on FORTRAN subroutine. This will be supplied via a DLL. A sample DLL will be included in the release
• Ion-exchange was disabled in version 7.0 because the activity model for the sorbed phase had not been converted to the mole-fraction basis. This has been reimplimented for version 8.0
• Enhancement: A database change caused pH reconciliations to fail in the Analyzers because the interative solver was forced to reduce a titrant past zero flow. A unified solver was created to reconcile pH and volume in a single calculation. Although this is not available in ESP it is essential for the operation of the Analyzers

ESP

• Sub-cooled total condensers did not permit a negative temperature to be entered. This has been corrected although you still can not enter 0 C. User's are requested to enter a number slightly larger than 0 C (such as 0.001 C)
• The Column code failed to properly select the correct mass-balance set when reaction kinetics were specified.

Announcing the release of 8.0 beta.

Engine

• The standard state enthalpy for pseudocomponents in MSE were not properly stored. This has been corrected. Also the extrapolated VLE equilibrium constant is now fit to a KFIT over the entire range. Previously this only occurred below 150 C and above 300 C
• The pseudocomponent heat capacity in both the liquid and vapor phase has been updated. The temperature extrapolation is now smooth with no discontinuities.
• The enthalpy extrapolations in temperature for organics have been updated to use a more simplified form of the Cp equation. This should fix cases were negative heats of vaporization are predicted at high temperatures
• The model generator for reaction kinetics was updated to prevent unbalanced unknowns and equations.
• Liquid density for pure components is now extrapolated beyond the critical point.
• The databook was modified to allow the user to enter solid equations longer than 75 characters.
• The line length for reaction kinetics was increased to 140 characters
• Warnings about missing thermodynamic properties such as VREF were re-implemented in the model generator. They had been suppressed for the alliance products Hysys and Unisim.
• A systematic approach was made to correct any uninitialized variables in the code base.

ESP

• Enhancement The mass-transfer column was modified to become a single stage.
• Enhancement The theoretical height of a packed stage can now be entered and the diameter automatically determined for packed columns.
• A error in passing molecular flows from a subordinate model to the master model was fixed when using a separate block without performing any operations (such as creating a dummy block for recycles)
• The Set Phase = Vapor option for a stream did not work for multiple models if the stream was pure water. This has been fixed
• Changed the Membrane Unit Operation Block to accept (and stay accepted) Anion Control.
• Enhancement A restart capability has been added. The process is saved every 15 minutes of elapsed (computer) time. This way if a crash occurs (such as a forced reboot during an operating system patch) your run is saved and can be restarted normally.
• Pressing the <ESC> key should interrupt the block execution. Enter No for the Y/N question occasionally was not accepted. This was fixed

CSP

• Unitialized variables caused the calculation of repassivation potentials to fail. These have been fixed

DynaChem

• The suspended solids option did not stay set upon re-entering the unit. It automatically reset to fully suspend the solids. The entrainment value, if set was also set to zero. These options have been fixed.

Engine

• The IN species plot variables from OLI/Express were updated to properly convert units from the native gmole/hr to mass/hr
• The generator was updated to properly remove excluded redox species for large models. Previous versions only allows 90 species to be automatically removed. This was increased to 190.

ESP

• Obscure error: An computation order error occurred when a block had multiple controllers attached to it and had a immediate downstream block with a controller attached. The controller on the second block was not computed. This has been corrected.
• DynaChem Solids were not properly reported in the UNIT after a previous fix for plotting true versus apparent moles of water. This has been updated and fixed.
• DynaChem ion-exchanging solids (SOL species) were not properly reported in the plot functions. These SOL species are now included.

ESP

• The Heat Exchanger block did not properly update the true-ionic species table when converting from apparent view if the Utility stream was set for specifying the discharge temperature. This is now fixed

All Products

• A general enhancement to improve the speed of calculations was made. Some large cases may see a 4x improvement in speed

ESP

• The block report for the feed forward controller was updated to remove stray information. The BRE and BST file were not properly read in MSE versions. This has been corrected.

ESP

• MSE 2-liquid cases dropped the aqueous stream component when only a single stream was specified in a separate block. All phases are now included
• MSE: A feature was added so you can specify which stream in a separate block will actually contain the "Organic" stream. With MSE, an ambiguity exists for non-aqueous streams when assigning the streams to the liquid and organic outputs. You can now specify the concentration of a species which will key the assignment of the streams.
• The CalcAid for calculating transport properties has bee modified. The old 0 and 1 nomenclature has been replaced by Yes and No.
• The component specification in the MANIPULATE block has been updated. The listing of the components is now independent of the model that created them. In previous versions, changing the model by adding or removing phases or species changed the inflow list and thus the component order in the block.
• The Kinetics constraint option (Kf/Kr=Keq) is printed in the OUE file when running.
• Heat and Mass Transfer correlations are now available for columns
• The OUE file (TRACE File) was modified for columns with reaction kinetics. The units of extent were changed from lb-moles to g-moles and the units are now displayed in the file.
• Errors could occur when using automatic reaction kinetics and multi-stage columns. If the reactive species had a zero flowrate, then a singular matrix could occur. The elimination of the zero content equations did not occur correctly during the reduction of the model size (an optimization technique). This has been corrected.
• Automatic reaction kinetics was updated such that if two reactions had the same reactive species, only one inflow was created. In previous builds a stray second inflow species was created with a new material code which had no corresponding species.

Engine

• MSE: Vapor viscosity has been added.
• All versions: The scaled activity coefficient has been corrected to real basis. The activity coefficients reported in the various output routines are the real activity coefficient and not values scaled for water.
• No transport properties are calculated when the stream is detected to be all vapor
• The scaling factor on the activity coefficients for the mole fraction based calculations has been removed. Now the printed activity coefficients match exactly the values used inside the computation.
• The chemistry model generator has a new option under Solids to exclude solids based on their temperature range. Those solids excluded will not have their scaling tendency or actual solubility calculated in the model.
• MSE Scaling tendencies for solids scaling only were off by 55.508^2 which was a scaling factor in the reduced equilibrium constant. this was fixed so the scaling tendencies are the same.
• ProChem/DynaChem The value for H2O in the Plot File was changed to mole fraction on a true-species basis.

Security

• Network
  • An option was added for checking licenses out from a network installation. Commonly referred to as a commuter option.
• Downloads
  • New versions of the software that can be downloaded can be locked to a specific build number. This is so users of perpetual licenses can get replacement copies of the software

Engine

• MSE Pseudocomponents were modified so they extrapolate to very high temperatures (> 750 C)

ESP

• A check has been updated for when multiple controllers are downstream of a block that also has a downstream TEAR stream. Previous versions would converge the TEAR but not update the Not Converged flag. Thus the simulation would continue indefinitely. This has been fixed
• The units for DUTY in a sensitivity block were incorrect. The unit was energy instead of energy/time.

Engine

• All executable files are now associated with resource files. This will users to determine the version number and modification data of all executable files
• Equation line lengths were increased from 60 characters to 140 characters to allow for fractional stoichiometric coefficients.
• Petroleum Fractions and Assays were modified in MSE to match actual distillation data. Errors in the predicted GREF were observed and corrected.
  • MSE
    • VLE and Solubility data was generated from the MSE database and fit against Temperature, Pressure and composition. Correlations for GREF's and interactions parameters were fit against molecular weight and density.
  • AE (traditional model)
    • VLE and Solubility data was generated from the AE data base and fit against temperature and pressure and composition data. The SRK-KD (Khabadi-Danner) term, originally a constant, were fit against molecular weight.

Engine

• The vapor phase enthalpy was not properly calculated when vapor phase reactions were detected. Such reactions could involve a dimer such as FORM2. This only occurred when a second liquid phase was also present. This has been corrected.
• Gas phase Thermal Conductivity and Viscosity have been added as properties. The following vapor phase properties were added to the databook to support these calculated properties
  • Dipole Moment
• Number of carbon rings
• Atomic volume (calculated by chemical formula and the number of rings if left blank).

ESP

• A developmental unit operation was accidentally released in previous versions. This was a surface complexation block. The block was added without any supporting code base. The icon has been removed from the program.
• Default values were added to the MSMPR Crystallizer block. These values are:
  • Area Shape Factor (ka) = 3.142
  • Volume Shape Factor (kv) = 0.523
  • Distance Between Crystal Sizes = 2.0 microns

CSP

• The FORTRAN code was not consistent with the Analyzer code. It was upgraded to match the Analyzers.

SECURITY

• HARDLOCK:
  • 64-bit drivers for Microsoft Windows Vista are now included in the install set
  • Hardlock Installation Failure: When a failure occurs, the Hardlock Reset button now becomes the Hardlock Repair button and launches the batch files to update the hardlock drivers. This frequently occurs when upgrading from a Timelocked version.
• NETWORK:
  • Vista does not permit the broadcast of server names. Users will have to specify the server name or IP address in the client security settings.

ESP

• The separator block was not properly splitting the phases in an LLE MSE case.

ESP

• Screen definition files were inadvertently left out of the program for the Clarifier Unit Operation. Only simple clarifier calculations could be specified. The required files have been added back into the program
• Multi-stage unit operations did not properly calculate the enthalpy of a pump-around side draw if a temperature specification was set. This has been corrected
• Addition of new feature to predictably calculate mass-transfer coefficients for packed-columns. This is an add-on to the exiting unit operations
• Added the ability to supply a user added subroutine for calculation of mass-transfer coefficients for columns. The default estimations are based on Billet and Schultes 1993

Engine

• Initialization of the solver incorrectly set a bad temperature if a second-liquid was detected. This frequently caused the initializer to fail and the case was unconverged. The initializer has been modified such that the temperature is not adjusted if a second-liquid is detected. This results in a better initialization.
• Added a facility to constrain forward and reverse rates of elementary homogenous reactions using the equilibrium constants (i.e., Keq = kf/kr)

ESP

• Mass-transfer limited columns misreported the phase designation in the MISC PROFILE report. The aqueous phase was reported as an organic phase when it was not so.
• BIO the ESP Trace File (OUE extension) used the wrong unit for bio-reactor volume. The unit is actually m3 but is reported as Liters. This has been corrected
• ProChem/DynaChem by default Electrical Conductivity, Viscosity, Diffusivity and Heat Capacity are not calculated to save time. The user can add the the keyword PROPERTY to the DIN file to add the following properties to the calculation: ELEC, VISC, DIFF, CP. These will then be calculated. Only ELEC,VISC and CP (as CPAQ) will be saved to the plot file. This will add significant overhead to the calculation. The DynaChem input screens can not be used to modify these values but the screens will not overwrite this data if present
• Multi-stage unit operations were improved to handle Oxidation and Reduction equations. Occasionally the equation set became ill conditioned.
• Reaction Kinetics units output were changed from RATE=mole/hr to RATE=mole/hr/hr and Extent of reaction (EXT) changed from mole to mole/hr. Volume in the OUE file was changed from L to L/hr

Engine

• SRK root finder was improved to protect against false vapor roots.
• Gibb's minimization initializer did not mass balance. If the case solved to an all vapor case (with any equilibrium calculation) the result reported also did not mass balance. The Gibb's initializer now mass balances.
• Reaction Kinetics The line length for STD and SPEC parameters was increased from 82 characters to 160 characters. The continuation designator "+" was reimplimented in case line lengths exceed 160 characters. Multiple continuation lines are supported
• The Gibb's Free Energy Minimization Initialization routine failed to mass balance if the result was all vapor. This has been fixed
• When performing a survey for a pure component, such as the boiling point pressure of pure water v. Temperature, a flag was incorrectly set to suppress initialization. This resulted in an all vapor point. This flag is now correctly set.
• Dew Point calculations are now set such that VFRAC = 0.999999 instead of setting LIQMOL to 1E-10 moles. When LIQMOL was set, only the "Aqueous" phase was formed. If an organic phase was heavier than the water phase, then it completely formed first and then the aqueous phase. Not a true dew point.

Engine

• A line length limitation was discovered when using private databases. The default installation of the OLI databases resulted in the path being longer than 80 characters for some databases. These databases were then improperly parsed. This has been corrected
• OLI Security module updated to allow for 64 bit operating systems.
• Gibb's Free Energy of Minimization Initialization was enhanced to protect against multiple root answers.

Engine

• New UNIQAC parameters were added to the MSE model and databank. These are in the INTERACTION section and are designated with the EXT-UNIQ keyword. The added parameters are:

Q3IJ = T * log (T)

Q4IJ = T*T*T

• A mid-level of security for the databases were implemented. This mid-level security allows the reference state properties to be displayed in the databases and the LOC files in the Analyzers.

ESP

• Version number updated to Match Engine

Engine

• The Mixed Solvent Electrolyte (MSE) Public (MSEPUB) and the aqueous PUBLIC databases have been updated. Support for MIXSOL (the hydrogen ion MSE database) has been dropped

ESP

• Version number updated to Match Engine

Engine

• The maximum number of pseudocomponents was increased from 50 to 100.
• MSE A check for the presence of a "Water-rich" phase (usually referred to as the aqueous phase) was based on the activity of water being above 0.8. This caused dual answers for phase behavior depending on the initial value for water activity. This check has been removed and now the amount of dual answers for phase behavior has been reduced.

ESP

• Crashes occurred in this development version when creating the spreadsheet output (CSV). The program attempted to delete files that did not exit. This has been fixed
• The number of pseudocomponents that can be considered has increased from 50 to 100.
• Database was updated, see Database release notes:

Engine

• MSE Initializer enhanced for all solid cases
• MSE Pseudocomponents and Petroleum Assays now enabled for use with the Mixed Solvent Electrolyte thermodynamic model
• Regression has been updated to simultaneously regress 100 parameters. The line length in the data records have been increased to 150 characters.
• Fugacity A small error was found in the SRK predictions for water. This caused the saturation pressure calculation to be off at high pressure. The program uses the gibb's free energy from the water equation of state (Haar, Gallagher and Kell, NBS 1982) rather than the SRK fit.
• MSE The Cp calculation occasionally failed to properly set the phase condition when a stream was a single phase. The phase condition is now properly set.
• Toolkit The thermodynamic values of Gibb's Free Energy and Entropy for every species in each phase can now be displayed in ESP. A option switch has to be turned on to see the information. This does cause a small increase in run-time to calculate this parameters.

ESP

• Cases could fail to report streams properly if the entrainment calculation was infeasible. For example, if an organic phase was to be entrained into a vapor stream when no vapor existed, the program would crash when reporting. A check has been added to test for this impossible condition.
• Importing of streams from other BIN files did not work correctly in the v7.0 series. This has been fixed.
• The thermodynamic values of Gibb's Free Energy and Entropy for every species in each phase can now be displayed in ESP. A option switch has to be turned on to see the information. This does cause a small increase in run-time to calculate this parameters.

Engine

• Database: Carbon was left out of MSE. It has been Added

ESP

• Tear/Recycle stream calculation: The Newton method has been improved to handle cases that have very small purges with very large recycle flow rates. The acceleration was damped in previous versions and very small changes were made. The improvement adjusts the dampening according to the change made. If the changes in the recycle guess are small, then the dampening is reduced.

Engine

• ProChem/DynaChem Automatic kinetics added to match the capability in ESP. A volume term was added to the rate to account for the residence time in TANK units and PIPE units. The default rate value is mol/hr but the rate constant has reciprocal volume units.
• Model Generation Automatic kinetics were updated such the key reactant now has a fictitious material code added to the species. This allows for a material code change across the reaction as required by the kinetics code.

ESP

• The solid kinetics feature was changed. Since the model generation of solid kinetics has been changed, there is no need for a separate data entry screen to enter the amount of reactive species. The inflow value is assumed to be the reactive species.
• CSP Pourbaix diagrams occasionally did not display the correct "Contact Surface" when selected. This occurred when the MSE Public database was installed. Material codes from the MSE database conflicted with material codes in the standard database and those conflicts resulted in an incorrect diagram. This has been resolved.
• ESP Recycle/Tear streams that have zero flow may cause an access violation. This bug has been corrected.

Engine

• General update to security to improve licensing options
• Regression: Numerical derivatives had been added for individual data sets but was not included as a global option. This has been corrected.

ESP

• To protect against a run-time crash of OLI/ESP a time-out was implemented which will log-out the user from the OLI network security provider. This check was also implemented in stand-alone versions.
• A security failure can occur with a unit operation that takes a long time to converge (several minutes). This can occur with a large model (many solids) and / or with the second liquid phase enabled in multi-stage units. The security provider assumes that a crash has occurred and logs out the user. When the unit finishes, security is not enabled.
• A patch has been created which will check to see if the security process is still running before logging out the user. Please download the OLI Security Patch from the support temporary file web site: Temp Files This patch only applies to this version and build number. Later builds have this patch included.
• Memory access violation for some types of multi-stage columns when using Spec and Control has been fixed.
• BIO: The Databook and Search action items have been removed. They were never implemented.
• A check has been added to prevent a user from specifying a "Solid Only" stream when a specified solid does not appear on the solids list. This also applies to cases where no aqueous phase appears and all the species are solids.
• MSE: The two-liquid check flag was not properly reset after the first block was calculated. This resulted in two-liquid cases being forced into a single liquid scenario. This usually failed to converge. The file BLMAIN.EXE has been updated.

Engine

• Version number updated to be consistent with ESP
• The database was updated with a version number. This will be similar to the product version number. It will be displayed in the OLI/Databook and in the DBS file.
• The model generator was updated to allow the MULTEQ database to be properly used.
• (MSE) The problem of multiple root in LLE simulations has been corrected.
• Regression Sublimation has been added to regression
• Regression Partial molar heat capacities and densities have been added as variables that can be regressed. Also, they have been added to the report.
• Regression Reporting improvements have been made, i.e., deviations are now reported separately per data set, the number of significant digits has been increased in cases when it was too small, and CSV files are stored from a preceding iteration.

ESP

• Modified mass-balance equations in multi-stage unit operations (columns) when REDOX was enabled. Columns occasionally failed to mass balance with REDOX.
• Numerical cut-off check (eliminating small concentration species) was modified in multi-stage unit operations when REDOX is uses. Small concentration species are fully considered until the column is converged.
• The patch file BLMAIN.EXE has been uploaded to the temporary files section of the web site. This file is to be installed in the C:\Program Files\OLI Systems\ESP 7.0\System folder.

Engine

• Error checking for petroleum assays and pseudocomponents have been enhanced to prevent null or zero data from being entered into the chemistry model.
• Regression - A min/max function was added to User Defines in the Chemistry model to return a boolean expression if out side a min or max range.
• Added the ability to calculate solid-vapor equilibrium. Available only in ESP with MSE. The "Solid-Only" option in Set Phase is no longer required.
• The Gibb's Initializer is now available for MSE models. Speed increases have been measured of over 8x for very large models.

ESP

• Version number updated to match OLI/Engine.

Engine

• The maximum number of species was increased to 3000 species. Previously the practical limit was 1000
• Vapor = Vapor equilibrium now supported in the MSE Framework. This only occurs when the liquid phase is not present.
• New initializer was created to populate the equation set. No longer makes the assumption that no vapor or solids phases were present.
• MSE Solver updated to automatically re-write equilibrium equations when water is not present in the calculation. Previously, a small amount of water had to be carried in the calculation to prevent singular matrices from forming.
• The solver was updated to calculate Alkalinity in a similar fashion as ScaleChem. This will be available only via the Analyzers 2.1.x series.

ESP

• Added the ability to control on scaling tendency.
• The LLE Extraction column was dimensioned for a small number of species. This was increased to the same number of species as the standard columns.

Engine

• No updates

ESP

• The unknown variable of Temperature in the Wegstein Recycle Loop algorithm was replaced with the unknown variable of Enthalpy.
• The recycle convergence algorithms frequently spent excessive recycle iterations for material codes that have very small concentrations. A new option was added to Recycle Options. The Trace Mole Fraction Limit option was added. The default value is 1.0E-06 mole fraction. This is the tolerance between to successive iterations. It can be increased for difficult to converge cases. The values are updated on all iterations.
• The Options > Change Directories… action has been upgraded to start in the currently selected folder. The user can then browse to a different folder without starting at the root folder of the computer. Also, the ability to add a new folder has been implemented. This is only supported under Windows XP.
• An uninitialized variable in the temperature dependent data entry for Biotreatment was fixed. This allows users who used Arrhenius kinetics to switch to the new method. Also, the chemistry model generator was modified to prohibit using this new function. This function can only be used in the unit operation.

Engine

• No updates

ESP

• The ability to enter actual temperature dependent bio-reaction maximum specific growth rate data and decay data has been implemented. This data, used instead of Arrhenius kinetics, is fit to a spline for temperature interpolation. The ability to use Arrhenius kinetics has been retained.
• Scaling tendency predictions for solids set to Scaling Only was only an estimate. Large differences from the actual scaling tendency and the Scaling Only value were apparent at temperatures other than 298.15 K. The estimate for Scaling Only solids has been improved using the Helgeson Equation of State for solids that do not contain a KFIT.

Engine

• Scaling tendency for non-active solids are now rigorously calculated. Prior to this build, the scaling tendencies for non-active solids without KFIT’s were estimates.
• Improved robustness of sublimation / salt point calculations

ESP

• A new TEAR stream restart file was created. This file has the extension TEA. In some difficult to converge cases, more significant digits were required to restart a TEAR stream than were saved in the BIN file.

Engine

• No Updates

ESP

• Fixed TEAR stream selection when energy transfer blocks are used. Previously such possible TEAR streams were not included in the selection.
• Updated the calculation order algorithm when energy transfer blocks are used.
• The TEAR stream graphical display will now display the active TEAR stream instead of the selected stream.

Engine

• Improved equilibrium calculations for systems with multiple competing hydrates

ESP

• No Updates