DDBST User Meeting

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DDBST User Meeting

18. -19. 9. 2012 Oldenburg, Germany

DDBST Software & Separation Technology GmbH DDBST GmbH, Marie-Curie-Str. 10, D-26129 Oldenburg, FRG

DDBST User Meeting 2012 Oldenburg 2012

2 9/20/2012 - only for personal use New developments and DDBST Session 2

DDBST User Meeting 2012 Oldenburg 2012

NEW DEVELOPMENTS IN VERSION 2012

New Developments 2011 to 2012

Presented by: Jürgen Rarey, DDBST GmbH

brought 2 U by: The DDBST-Team

OVERVIEW

. DDB 2012

. DDBSP 2012

. New Residual Curves Software incl. EOS

. Improvements in RecPar

. New Models, Correlations

. Improved Simulator Interfaces

. New Website Implementation

. Textbook

. Business

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DDBST User Meeting 2012 Oldenburg 2012

DDB AND DDBSP DELIVERY 2012

Download from www.ddbst.com

DEVELOPMENT OF THE DDB (VERSION 2012)

Gain 2010 Gain 2011 DDB 2010 2011 to 2011 2012 to 2012 VLE 30,120 31,640 1,520 5.0% 32860 1,220 3.9% HPV 29,825 31,480 1,655 5.5% 33114 1,634 5.2% ELE 8,050 8,450 400 5.0% 8870 420 5.0% LLE 21,280 22,575 1,295 6.1% 24213 1,638 7.3% ACT 56,660 60,750 4,090 7.2% 66086 5,336 8.8% ACM 1,420 1,425 5 0.4% 1480 55 3.9% GLE 19,000 19,710 710 3.7% 20272 562 2.9% EGLE 1,545 1,650 105 6.8% 2157 507 30.7% CRI 2,150 2,450 300 14.0% 2653 203 8.3% SLE 32,990 38,000 5,010 15.2% 42332 4,332 11.4% ESLE 29,000 30,950 1,950 6.7% 32877 1,927 6.2% AZD 51,560 52,750 1,190 2.3% 53569 819 1.6% KI 9,475 10,730 1,255 13.2% 11209 479 4.5% ADS 3,695 3,855 160 4.3% 4019 164 4.3% POLY 17,415 18,150 735 4.2% 18707 557 3.1% hE 19,720 20,525 805 4.1% 21157 632 3.1% VE 42,560 47,550 4,990 11.7% 53921 6,371 13.4% CPE 3,480 3,700 220 6.3% 4006 306 8.3% VIS 6,600 10,700 4,100 62.1% 16186 5,486 51.3% TCN 1,100 2244 1,144 104.0% SUR 900 1859 959 106.6% SOS 3,250 4964 1,714 52.7% DC 1460 1460 PCP 192,660 206,500 13,840 7.2% 222290 15,790 7.6% X 20000 20,000 total 581,215 630,801 49,586 8.5% 702505 71,704 11.4% 11.4% more data sets, > 200 data sets per working day (older X-DDB input not included)

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DDBST User Meeting 2012 Oldenburg 2012

DDB DEVELOPMENT 2012

600 DC X SOS SUR TCN VIS PCP CPE VE hE POLY ADS KI AZD 500 ESLE SLE CRI EGLE GLE ACM ACT LLE ELE HPV VLE 400 ACT, AZD and KI: 10 data points taken as 1 data set

300

200

100

Data Sets (in Sets Data thousands) 0

2011 1995 1997 1999 2001 2003 2005 2007 2009 Year (>200 data sets per working day)

DEVELOPMENT OF THE DORTMUND DATA BANK

5.800 for the last 15 years, the number of data sets in the 5.300 DDB is doubling every 7.8 years

4.800

4.300 exponential growth log (Number Sets) log(Number ofData

3.800 1975 1980 1985 1990 1995 2000 2005 2010 year

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DDBST User Meeting 2012 Oldenburg 2012

NEW DATA BANKS

. Dielectric Constants of Mixtures 1460 sets, 8,078 data points, 62 references

DIELECTRIC CONSTANTS OF MIXTURES

Dielectric constant of a solvent affects

• solubility of a solute • molecular structure in solution • protonation / deprotonation equilibria (e.g. in peptides) • tautomer equilibria • …

Important property in solvent design

 1 Q2 Born (1920) G*ch arg e   j i ij/  2R solvation of ji   dielectric constant of the solvent j spherical ions j

Qi  charge of the ion i

Ri  radius of the ion i

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DDBST User Meeting 2012 Oldenburg 2012

X-DDB

. X-DDB – Extended Data Bank Format . very flexible format . required for many of the GPA-data . now ALL data from a reference fit into the DDB

. Examples: . Chemical Reaction Equilibrium . Joule Thomson Coefficient . Gas hydrates, decomposition conditions, phase equilibria, excess properties, … . ….

Especially important for non-standard in-house data.

RE-IMPLEMENTATION: RESIDUAL CURVES

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LAST YEAR: RECPAR/1

IMPROVEMENTS OF RECPAR

. Faster convergence . Regressing binary data in multicomponent mixtures – simple switching between binaries . Azeotropic composition shown in VLE plots . Saving and loading of projects . Regression history available . Deviation plots . Further objective function – dev. in activity . Adjustment to authors pure component melting point in case of SLE data

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RE-IMPLEMENTATIONS – BACKGROUND

. Before: . Data management, graphical user interface, …. in C++ by DDBST-Programmers . Thermodynamic code by PhD-students in FORTRAN (improved by DDBST programmers) . Current Re-Implementations . Complete code in C++ developed at DDBST . Greatly improved consistency, maintainability . Modern programming techniques

ARTIST

. New Artist Estimation Model:

. Saturated Liquid Surface Tension by Rarey/Olivier

40 Fluorinated compounds: 35 Perfluoropentane, 30 Perfluoroheptane, 3-Fluorotoluene, 25

m] Perfluorodecane

- .m

N 20

µ [m µ mN

[ 15 µ

0 233.00 283.00 333.00 383.00 433.00 483.00 1/T [K-1] T [K]

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DDBST User Meeting 2012 Oldenburg 2012

MIXTURE PREDICT

. Added LLE prediction using VTPR and PSRK equations of state

VTPR

APELBLAT CORRELATION FOR SOLID SOLUBILITY

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DDBST User Meeting 2012 Oldenburg 2012

SIMULATOR INTERFACES

. LLE calculation using Pro/II

. Activity coefficients at infinite dilution in pure and mixed solvents using Aspen Properties

. Viscosity, thermal conductivity and surface tension using Aspen Properties

. Parameter DDB Interface can load components from Aspen projects and export parameter sets via inp-files (correct component names)

. Regression software for EOS mixing rule parameters directly exports results to inp-files

Further extensions and parameter regression under development

NEW WEBSITE IMPLEMENTATION

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DDBST User Meeting 2012 Oldenburg 2012

NEW WEBSITE IMPLEMENTATION

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NEW WEBSITE IMPLEMENTATION

CHEMICAL THERMODYNAMICS FOR PROCESS SIMULATION

February 22nd 2012

More than 600 sold in the first 6 month.

Besides Textbook also Website with - Estimation Model Download - Large Number of Problem Solutions

http://www.ddbst.com/ChemThermo/default.html

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DDBST User Meeting 2012 Oldenburg 2012

CHEMICAL THERMODYNAMICS FOR PROCESS SIMULATION

. Focus on modern thermodynamic models available in process simulators . In depth discussion of potential errors in calculations . Many examples solved in detail . Discussion of typical and untypical behavior of pure components and mixtures based on DDB-data

Topics covered in this book can greatly enhance usefulness of DDB and DDBSP.

BUSINESS

. Increasing number of requests from all over the world . Special projects, contributions to Springer Materials, German government chemical database GSBL, …. . Consistent growth despite world economic crisis . Stabile market position

. Growing number of academic customers

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DDBST User Meeting 2012 Oldenburg 2012

THANK YOU

Thank you for attending this talk and please excuse all the things I forgot to mention !

You are welcome to a demonstration of the DDB and the DDB software package or a discussion about your special interests!

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DDBST-SESSION 2012

DDBST-Session 2012 In Depth New Developments and Research

brought 2 U by: The DDBST-Team 1

OVERVIEW

• Interoperation With Process Simulation Software • Residual Curves – New Implementation • Something about Data Input to the DDB • Training for Use of DDB/DDBSP Together With Process Simulation Software • Fitting UNIFAC Interaction Parameters

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DDBST User Meeting 2012 Oldenburg 2012

Interoperability With Process Simulation Software DDBSP-Feature Pure Component and Mixture Property Calculation from DDBSP Compatibility of Binary Temperature-Dependent Parameters

Outlook: Regression in DDBSP Using External Thermo-Engines

Live program demonstration by Johannes Weinert

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DDBST User Meeting 2012 Oldenburg 2012

Residue Curves Calculation of Ternary Mixtures Residue Curves NRTL & UNIQUAC & Wilson UNIFAC, mod. UNIFAC PSRK, VTPR

Presented by Wilfried Cordes 4

Principle

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DDBST User Meeting 2012 Oldenburg 2012

Introduction

A residue curve describes the change of the composition of the liquid phase of a chemical mixture during continuous evaporation at the condition of vapor-liquid equilibrium (open distillation).

Multiple residue curves for a single system are called residue curves map.

Residue curves allow testing the feasibility of a separation of mixtures and are a valuable tool in designing distillation processes.

Residue curve maps are typically used for examining ternary mixtures which can't be easily separated by distillation because of azeotropic points or too small relative volatilities. 6

First Example

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DDBST User Meeting 2012 Oldenburg 2012

Characteristics Residue curves start at the composition of a feed and then move to pure components or azeotropic points with higher temperatures (isobaric condition) or lower vapor pressures (isothermal condition).

This happens because more of the light boiling substances are evaporized than of the high boiling substances and therefore the concentration of the high boilers increase in the liquid phase.

Construction

A residue curve can also be constructed backwards and then moves to the azeotropic point or pure component with lower boiling temperature or higher vapor pressure.

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DDBST User Meeting 2012 Oldenburg 2012

Distillation Regions

Azeotropic points can create so called distillation regions separated by border lines from other regions. If the composition of a feed lies inside a specific region a residue curve cannot cross a border line and stays in its initial region. This means for a distillation tower that it is not possible to obtain pure components at the bottom and the head of the column.

At least at one outlet an azeotropic mixture is obtained. The same conclusion is valid for the pure components. If they are in different distillation regions mixtures of these pure components can't be separated by simple distillation.

Definitions

Pure components and azeotropic points are called nodes.

Three different types are possible:

• Stable node: This is the pure component or the azeotropic point with the highest boiling temperature and lowest vapor pressure in a distillation region. All residue curves end at stable nodes. • Unstable node: This is the pure component or the azeotropic point with the lowest boiling temperature and highest vapor pressure in a distillation region. Residue curve never reach an unstable node. • Saddle: This are pure components or azeotropic points with an intermediate boiling temperature and vapor pressure in a distillation region. Residue curves move toward and then away from saddles but saddles are never end points. Only border lines start or end at saddles.

The distillation regions and the nodes are the topology of the mixture.

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DDBST User Meeting 2012 Oldenburg 2012

Calculation

The calculation of residue curves is done by solving the mass balance over time by numerical integration with methods like Runge-Kutta.

with x - vector of liquid compositions in mole fractions [mol/mol] y - vector of vapor compositions in mole fractions [mol/mol] - dimensionless time

The integration of this equation can be done forward and backward in time allowing the calculation from any feed composition to the begin and end of the residue curve.

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DDBST User Meeting 2012 Oldenburg 2012

Main Program Dialog

Supported Models

• Original UNIFAC • Modified UNIFAC (Dortmund) • NRTL • UNIQUAC • Wilson • PSRK • VTPR

Full support for UNIFAC Consortium parameters.

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Example

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DDBST User Meeting 2012 Oldenburg 2012

Ternary Diagrams

19 Future Extensions

• Support for binary and quaternary systems • Isobaric LLE calculation • Increase calculation speed

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DDBST User Meeting 2012 Oldenburg 2012

THE CORE OF DDBST

ON HOW TO GET DONE AN OFTEN DULL JOB WITHOUT LOSING EFFICIENCY AND INTEREST

Some insights into our daily work

Presented by Jörg Krafczyk and Dr. Jens Ahlers

CORE OF DDBST - FRAMEWORK

DDBST provides (i.a.)

. Experimentally determined, carefully re-evaluated thermophysical property data dealing with pure components and mixtures - covering all open and also other sources from the past to the present (also known as DDB) . Data modeling and calculation software . Process synthesis tools . …

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DDBST User Meeting 2012 Oldenburg 2012

CORE OF DDBST - SOURCES OF DATA

. Periodicals (J.Chem.Thermodynamics, Fluid Phase Equilibria, …) . TOCs of 13* most promising/important journals scanned, articles selected, copied and evaluated up to four times per year . Other journals checked occasionally . Reports (GPA, VINITI, …) . Theses . Private communications . Specific research (customer requests, projects)

*: J.Chemical Thermodynamics, J.Chem.Eng.Data, Ind.Eng.Chem., Res., J.Solution Chemistry, Physics and Chemistry of Liquids, Fluid Phase Equilibria, J.Supercritical Fluids, Thermochimica Acta, Int. J. Thermophys., Chem.Eng.Sci, AIChEJ, J.Mol.Liq., J.Thermal Analysis and Calorimetry,

CORE OF DDBST – FACTS AND FICTION, FANTASY, FAKE AND FRAUD

. Only if more data per year are processed by DDBST than worldwide were measured, we could be complete sometime, but probably we‘re gone before we‘re done. (fact, DDBST intern)

. „We have all the data“ (fiction, DDBST ad)

. „Only raw experimental data are stored in DDB“ (fantasy, obsolete DDBST ad)

. „All data are available for free“ via www, e.g. Chemspider, Wikipedia, … (fake, author of statement wouldn‘t be embarrased here)

. Based on state of the art and better knowledge we provide recommended values for all properties of all components and mixtures for our valued customers (fraud, according to competitors ad)

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DDBST User Meeting 2012 Oldenburg 2012

CORE OF DDBST – SPLITTING HAIRS OR FITTING NEEDS 1

In 2002 a DDBST customer needed VLE (and related) information on some phosgene containing systems. At that time DDB contained very little information about these systems. The following GLE data were found in DDB:

CORE OF DDBST – SPLITTING HAIRS OR FITTING NEEDS 2

Also one VLE dataset was available (xP(T) – data at 0 C:

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CORE OF DDBST – SPLITTING HAIRS OR FITTING NEEDS 3

But there also were some other articles:

. Ciemniewski J., Kwiatkowski M., Rocz.Chem., 43, 1777-1780, 1969 presented some heat of absorption – charts . Goldberg N.A., Gorbushenkov V.A., J.Appl.Chem.USSR, 34(11), 2441-2442, 1961 determined the atmospheric pressure VLE of two phosgene containing systems

Digitizing the data from the presented charts and storing them in DDB using a still existing software tool created by Wilfried Cordes was a piece of cake.

Vapor-liquid equilibria (normal boiling points of all components above 0 C) Data set number: 23668 (Public DDB) VLEDDB y T P = constant Number of components: 2 Number of points: 9 Data Source: 3 (Data evaluated/excerpted from graphics/charts Reference number: 5522

CORE OF DDBST – SPLITTING HAIRS OR FITTING NEEDS 4

Atmospheric pressure VLE-DDB data from graphics

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DDBST User Meeting 2012 Oldenburg 2012

CORE OF DDBST – ANOTHER CHART BASED DATASET IN DDB

Data from: [129349] Yosim S.J., Mayer S.W., J.Phys.Chem., 64, 909-911, 1960

CORE OF DDBST –

Hg – Hg2Cl2, SL(L)E, THE UNDERLYING CHART

Taken from: [129349] Yosim S.J., Mayer S.W., J.Phys.Chem., 64, 909-911, 1960

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CORE OF DDBST, CH4 – CF4, LLE-DDB

Data from: [12044] Croll I.M., Scott R.L., J.Phys.Chem., 62, 954-957, 1958 30

CORE OF DDBST, CH4 – CF4, SLE-DDB

Data from: [12044] Croll I.M., Scott R.L., J.Phys.Chem., 62, 954-957, 1958 31

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CORE OF DDBST –

CH4 – CF4, SL(L)E, THE UNDERLYING CHART

Taken from: [12044] Croll I.M., Scott R.L., J.Phys.Chem., 62, 954-957, 1958

CORE OF DDBST – ANOTHER CONSTRUCTION SITE (PUBLISHED PARAMETERS, 1)

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CORE OF DDBST – ANOTHER CONSTRUCTION SITE (PUBLISHED PARAMETERS, 2)

CORE OF DDBST – ANOTHER CONSTRUCTION SITE (PUBLISHED PARAMETERS, 3)

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DDBST User Meeting 2012 Oldenburg 2012

CORE OF DDBST – ANOTHER JOB SITE (PUBLISHED PARAMETERS, 4)

Pure component properties

Data set number: 238378 (Public DDB) PCPDDB Property: VAP (Vapor Pressure) Input by: JK Number of Points: 11 State: Vapor-Liquid Purity: Not given Measurement method: Entry not evaluated by DDBST Data Source: 7 (Recalculated from fitted experimental data) Reference number: 31496

Ref.: [130087] Dibrivnyi V.N., Dolbneva T.N., Dikii M.A., Vsesojuznaja Konferencija po kalorimetrii i chimiceskoj termodinamike, Novosibirsk, June 17-19, 1986, 115-116, 1986

DDB no. Formula Molw't Name ------14681 C11H14O3 194.230 tert.-Butyl perbenzoate

Experimental Data

Constant: None.

T P [°C] [bar] ------21.05 0.0000161 23.01 0.0000194 24.97 0.0000233 26.93 0.0000279 28.89 0.0000333 30.85 0.0000396 32.81 0.0000471 34.77 0.0000559 36.73 0.0000661 38.69 0.0000781 40.65 0.0000920

Table Header Descriptions ------P: Pressure T: Temperature

CORE OF DDBST – MANPOWER

A staff of 10 colleagues manages 98% of the databank work at DDBST. 5 chemists, 1 biologist and 4 technical co-workers spend approximately 17000 hours of work per year to

. find, procure and evaluate round about 6000 references . define approximately 1500 „new“ components and . store perhaps 60000 new datasets (whatever that means), i.e. 3.5 per hour of work

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Identifying and Resolving Physical Property Issues in Chemical Process Simulation Using the Dortmund Data Bank

PRESENTED BY JÜRGEN RAREY

TRAINING ON HOW TO GET THE WORK DONE

. Up to 7 popular training courses per year for Chemical Thermodynamics for Process Development and Simulation by J. Gmehling and/or J. Rarey for many years. . Courses included very limited practical training (which is very time consuming). . New course developed this year focuses mainly on the implementation of thermodynamics in Aspen Plus and DDB/DDBSP. . At least 50% of the time required by workshops.

Could this be as successful as the theory course?

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COURSE OUTLINE

. Introduction etc.

. Physical Property Models and Parameters in Aspen Plus – an Overview

. Pure Component Parameter Estimation in Aspen Properties and DDBSP

. Pure Component Parameter Regression in Aspen Plus and DDBSP

. Mixture Behavior Using UNIFAC, mod. UNIFAC, PSRK, …

. Binary Interaction Parameter (BIP) Estimation in Aspen Properties and DDBSP

. Bulk Estimation of BIPs in Aspen Plus and DDBSP (GC2GE)

. Verification of Binary Interaction Parameters Using The DDB

. Data Retrieval and BIP Regression in DDBSP

COURSE OUTLINE

. Simultaneous BIP Regression Using Recval or GenPar

. Advanced Intro to the DDBSP User Interface

. Contents and Significance of the Different DDB Data Banks

. Routes, Models and Methods in Aspen Properties

. Advanced Workshop Examples 1

. Basics of Process Synthesis

. Process Synthesis Workshop

. Advanced Workshop Examples 2 - Liquid-Liquid Equilibria

. Advanced Workshop Examples 3 - Data Input

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EXAMPLE: DEMONSTRATION

. Open a new simulation, enter the components water, acetic acid, propionic acid, ethanol and ethyl acetate.

. Choose NRTL. Check if all BIPs are available. What needs to be done?

. Choose the correct model, check again if the BIPs are all available.

. Save the file as bulkest1.bkp

. In DDBSP 2011, start

. Import Aspen components

. Regress quadratic T-dependent BIP for NRTL to activity coefficients predicted by mod. UNIFAC (Dortmund) in the range from 300 to 400 K.

. Save the results as bulkest2.inp

. In Aspen Plus, open the inp-file and examine the NRTL-BIP

EXAMPLE: WORKSHOP

. Open a new simulation, enter the components n-propane, n-butane, 1-butene, isobutylene, 1,3-butadiene and sulfolane.

. Choose NRTL. Check if all BIPs are available.

. Save the file as bulkestws1.bkp.

. In DDBSP 2011, start

. Import Aspen components

. Regress quadratic T-dependent BIP for NRTL to activity coefficients predicted by mod. UNIFAC (Dortmund) in the range from 300 to 400 K.

. Save the results as bulkestws2.inp.

. Save the results in the parameter database.

. In Aspen Plus, open the inp-file and examine the NRTL-BIP.

. Save the Aspen project as bulkestws2.bkp.

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REQUIREMENTS IMHO

. At least 2 instructors for up to 10 participants . Solid background in chemical thermodynamics and DDB/DDBSP . Practical working experience with Aspen Plus

. A short 1 hour part of the workshop can be conducted tomorrow if requested by the participants.

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Parameter Regression

Fitting UNIFAC Interaction Parameters

Presented by Wilfried Cordes

45 45

Main Design Principle

• Easy Data Selection • Specification of main group pairs is sufficient, the program searches the data banks automatically for matching data. • Multiple standard and deviation diagrams allow simple quality judgment and weighting or removal of data sets. • All necessary information is read in the background

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DDBST User Meeting 2012 Oldenburg 2012

Main Design Principle

• Simultaneous Regression for Multiple Main Group Pairs

• Standard Windows Program with Simpler User Interface

Supported Data Types

• Vapor-Liquid Equilibria (Including Azeotropic Data) • Liquid-Liquid Equilibria (Miscibility gaps) • Solid-Liquid Equilibria • Activity Coefficients at Infinite Dilution • Heats of Mixing • Excess Heat Capacity • Activity Coefficients from gE Models (e.g. NRTL)

Same Data Base Management for Original UNIFAC and Modified UNIFAC.

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Objective Functions 49

• Activity Coefficients Weighting for • Activities • Data Banks • Pressure & Temperature • Data Sets • K Factors • Data Points • Vapor Composition • gE/RT • hE • cpE • Melting Temperature

49 Future Plans

Support for • Ternary Data Sets (Especially VLE) • PSRK (and VTPR) • Integration of Automatic Group Assignment (has to be performed separately in the current version)

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