using accurate models for process modeling · importance of thermodynamics inside simulation...

Using Accurate Models for Process Modeling

Olivier Baudouin (ProSim)

Stéphane Déchelotte

Alain Vacher

www.prosim.net

Using Accurate Models for Process Modeling – Olivier Baudouin

JEEP 2012 – Rouen – 29 & 30 Mars 2012

Outline

What are Steady State Process Simulation Software?

Importance of Thermodynamics inside Simulation Software?

Approaches used for Fluid Phase Equilibria

Homogeneous Approach (Equations of State)

Heterogeneous Approach (GE Models)

New Mixing Rules for Equations of State (EOS / GE)

SAFT Equations of State

Specific Models

Description of a Thermophysical Properties Calculation Server

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Tools performing rigorous mass and energy balances for all the operating

units of a continuous process in steady state operation

Steady-State Process Simulator

Calculation of all process streams characteristics

(flowrate, temperature, pressure, composition, physical

properties,...)

Calculation of performance of equipments

Calculation of all process data required for equipment

sizing

Calculation of data required for energetic analysis of a

process (Pinch…)

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Chemical & Petrochemical Processing (ammonia and fertilizer plants, olefins, ethylene crackers,

polymers, fine & specialty chemicals, inorganic chemicals,

intermediates, solvent recovery,…)

Oil & gas production (Offshore platforms, on-shore fields and facilities, LNG

plants and terminals, gas dehydration, gas sweetening,

NGL plants, gas processing, pipelines,…)

Petroleum refining (Crude/vacuum distillation, hydrocracking, FCCU,

isomerization, alkylation, hydrotreaters, sulfur recovery,

reformers, cokers, lube processing…)

Energy (Combined cycle/cogeneration, nuclear, coal processing,

gasification combined cycles, water and utilities,…)

…and many other fields (Air separation, carbon capture & storage, bio-fuels,

pharmaceuticals, pulp & paper, biochemicals, food and

food intermediates,…)

Typical Process Industries Served

Operating companies

as well as E&C

(Engineering &

Construction)

companies in these

fields

For conceptual

design, optimization,

and performance

monitoring

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JEEP 2012 – Rouen – 29 & 30 Mars 2012

from experimental data regression …

…to optimization of a complete process unit or plant

R&D, lab.

Conceptual development

Process Engineering

Detailed Engineering

Construction & Commissioning

Operations

Useful Throughout the Process Lifecycle

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JEEP 2012 – Rouen – 29 & 30 Mars 2012

Thermophysical properties Numerical algorithms

Chemical reaction models Unit operation models

Example of a Flash-Unit (without chemical reaction)

Feed

Vapor

Liquid

Q

Flowrate: F

Composition: z

Enthalpy: HF

Flowrate: V

Composition: y

Enthalpy: H

Flowrate: L

Composition: x

Enthalpy: h

P T Equations

Global mass balance: L + V - F = 0

Partial mass balances: L . xi + V . yi - F . zi = 0

Enthalpy balance:

L . h(T,P,x) + V . H(T,P,y) - F . HF(T,P,z) - Q = 0

Thermodynamic equilibrium relations:

fiv(T,P,y) = fi

L(T,P,x) or yi = Ki (T,P,x,y) . xi

Constraints: S xi = 1 S yi = 1 S zi = 1

Data: F, z, HF

Parameters: P, T, Q

Variables: V, L, y, x, H, h

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Software Architecture

Unit operation

models

Thermophysical

calculation server

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Err

or

% o

n th

e n

um

ber

of th

eo

retica

l sta

ge

s r

eq

uire

d

Error % on the relative volatility (a)

30

25

20

15

10

5

0 5 10 15 20

a = 1.05

a = 1.2

a = 2

a = 4

a = 10

? A+B

A

B

Conception of a Distillation Column

Influence of Relative Volatility

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JEEP 2012 – Rouen – 29 & 30 Mars 2012

Conception of a distillation column

Influence of relative volatility

Relative volatility of H2O/x (x=HDO, HTO, D2O, DTO, T2O)

W.A. Van Hook, Vapor Pressures of the Isotopic Waters and Ices, The Journal of Physical Chemistry, 1968, Vol. 72, No 4, p. 1234-1244

1.000

1.050

1.100

1.150

1.200

1.250

273.15 293.15 313.15 333.15 353.15 373.15 393.15 413.15

Temperature (K)

Rela

tive v

ola

tilt

y w

rt H

2O

HDO (model)

HTO (model)

D2O (model)

DTO (model)

T2O (model)

HDO (Van Hook)

HTO (Van Hook)

D2O (Van Hook)

DTO (Van Hook)

T2O (Van Hook)

An error on thermodynamic model for fluid phase

equilibria can lead to a too big column (several

meters of packing in excess) or to a too small

column (specifications will not be reached)

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Process simulation

Pure component properties

(Tc, Pc, , Pi°,…)

Binary properties

(VLE, LLE, excess properties,…)

Accuracy of results

Basic concept

The behavior of a multi-components system can be deducted from the knowledge of the behavior of the pure substances and the binaries

Only experimental data of pure substances and binary systems are required

Data Required For Accurate Results

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JEEP 2012 – Rouen – 29 & 30 Mars 2012

Simulis® Thermodynamics

Simulis®

Thermodynamics

Software component

for computing

thermophysical properties

and phase equilibria on pure

substances or mixtures

in MS-Excel®, MATLAB® or

other applications

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Thermodynamic

Functions

To compute thermo-physical properties

(Transport, Compressibility, Thermodynamic, Non-ideal and their

derivatives)


www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Thermodynamic

Functions

Flashes

(LV, LLV,

LL,...)

To compute phase equilibria

(Vapor-liquid, liquid-liquid, vapor-liquid-liquid flashes)


www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Databases

(pure, BIP)

Thermodynamic

Functions

Flashes

(LV, LLV,

LL,...)


www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Supplied with a database of over 2 000 compounds based on

AIChE's DIPPR® database (public release 2005)

125 constant properties (molar weight, critical temperature,…)

16 temperature dependant properties (Cp, Pi°, , Hvap …)

All properties can be edited,

modified, plotted,…

Pure Compound Properties

Optionally the last public version of the DIPPR® database can

be supplied

Pure compound properties

can be estimated

Or regressed from

experimental data

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Thermodynamic

Modelss

Thermodynamic

Functions

Flashes

(LV, LLV,

LL,...)

Databases

(pure, BIP)


www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Equations of State

Soave-Redlich-Kwong (SRK)

Peng-Robinson (PR)

Predictive Peng-Robinson (PPR78)

Lee-Kesler-Plöcker (LKP)

BWRS

Nakamura

NRTL-PR

PPC-SAFT

etc…

Activity coefficients models

NRTL

UNIQUAC

UNIFACs (Larsen, Dortmund,…)

Wilson

etc…

Combined approach models

MHV2

MHV1

PSRK

etc…

Specific systems

Pure Water (NBS/NRC steam tables - IAPS,1984)

Chao-Seader, Grayson-Streed

Sour-Water

Carboxylic acids

Formaldehyde

etc…

Electrolytes

Edwards

UNIQUAC electrolyte

ULPDHS

Amines

etc…

A Range of Thermodynamic Models

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JEEP 2012 – Rouen – 29 & 30 Mars 2012

Equation of State Approach

Equations of State derived from van der Waals Theory (1873)

2V

a

bV

RTP

=

Repulsive term

(volume of molecules, b)

Attractive term

(internal pressure, a)

0PP

T

2

2

T

=

=

At critical point (T=Tc, P=Pc) :

0

a2

b

RTP3

c

2

c

c

T

=

=

0

a6

b

RT2P4

c

3

c

c

T

2

2

=

=

C

2

C

2

P

TR

64

27a =

C

C

P

RT

8

1b =

8

3ZC =

2

CC

CC

V

a

bV

RTP

=

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JEEP 2012 – Rouen – 29 & 30 Mars 2012


b V V

a

bV

RTP

a

=Redlich and Kwong (1949) :

Soave (1972) :

25.0

rT1m1 =a

b V V

a

bV

RTP

a

=

22 bbV 2V

a

bV

RTP

a

=Peng-Robinson (1976) :

25.0r

2 T126992.054226.137464.01 =a

Improvements: new alpha functions (Boston-Mathias, Mathias-Coppeman,

Twu-Bluck-Cunningham-Coon…), volume translation (Peneloux)

T

1=a

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012


Some other “Classical” Equations of State:

Z-Z ZZ 0 r r

0

=Lee-Kesler (1975) :

Benedict-Webb-Rubbin (1940) :

==

V- exp

V

VT

c

V

D

V

C

V

B1

T

VPZ

2

r

2

r

2

r

3

r

4

5

r

2

rrr

rr

2e1T

T

h

T

g

T

c

T

f

T

e

T

da

T

f

T

e

T

dabRT

T

E

T

D

T

CARTBRTP

23S1782

6

234

3

234

2

4

E0

3

0

2

0A00

a

=

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JEEP 2012 – Rouen – 29 & 30 Mars 2012


Equilibrium constant (vapor-liquid):

Application range: «Systems composed of normal gases, rare gases,

nitrogen, oxygen, carbon monoxide, hydrocarbons and some

hydrocarbons derivatives. Carbon dioxide, hydrogen sulfide,

hydrogen and with some limits, some light polar substances can be

included».

L. Oellrich, U. Plöcker, J.M. Prausnitz and H. Knapp, «Equation of State Methods for

Computing Phase Equilibria and Enthalpies, Int. Chem. Eng., 21, 1, pp 1-16 (1981)

y P, T,

x P, T, y x,P, T, K

Vi

Li

i

=

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JEEP 2012 – Rouen – 29 & 30 Mars 2012


Phase Envelope of a Methane Benzene (0,25-0,75 mol/mol) mixture

-15

5

25

45

65

85

105

125

-200 -150 -100 -50 0 50 100 150 200 250 300

Temperature (°C)

Pre

ssu

re (

atm

) Methane vapor pressure

Benzene Vapor pressure

Methane Critical Point

Benzene Critical Point

Mixture Dew Curve

Mixture Bubble Curve

Mixture Critical Point

Meth

ane

Benzene

25 mole % Methane +

75 mole % Benzene

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JEEP 2012 – Rouen – 29 & 30 Mars 2012

Phase envelopes for mixtures of 99.99 mole % C1 and 0,01 mole % of

nC9, dimethylcyclohexane and ethylbenzene with NRTL-PR EoS

0

20

40

60

80

-100 -90 -80 -70 -60 -50 -40 -30 -20 -10 0

Temperatute (°C)

Pre

ssu

re (

bar)

n-Nonane

Ethyl benzene

Dimethylcyclohexane


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JEEP 2012 – Rouen – 29 & 30 Mars 2012


Vapor - Liquid equilibrium curve of Acetone - Water mixture @ 760 mmHgOthmer, D.F., M. M. Chidgar, Sh. L. Levy, Ind. Eng. Chem., 44, 1872 (1952)

0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1

0 0.2 0.4 0.6 0.8 1

Acetone liquid mole fraction

Aceto

ne v

ap

or

mo

le f

racti

on

Exp.

SRK

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JEEP 2012 – Rouen – 29 & 30 Mars 2012

Heterogeneous Approach (-)

Based on an activity coefficients model in order to take care about the non

ideality of the liquid phase:

Margules

Scatchard – Hildebrand (Regular solutions)

Wilson

NRTL

Uniquac

UNIFAC Models

…

And based on a equation of state usable for vapor phase:

Ideal gas

Soave – Redlich – Kwong

Peng – Robinson

Lee – Kessler – Plöcker

…

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JEEP 2012 – Rouen – 29 & 30 Mars 2012



0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1

0 0.2 0.4 0.6 0.8 1

Acetone liquid mole fraction

Aceto

ne v

ap

or

mo

le f

racti

on

Exp.

NRTL

SRK

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JEEP 2012 – Rouen – 29 & 30 Mars 2012


Vapor Phase:

Liquid phase:

Equilibrium constant:

Application domain: Chemical systems where complex chemical or polar

interactions take place; low pressure and temperature (far above the

critical point)

P.y. y P, T, y P, T, f i

V

i

V

i =

P T, .f.x x T, x P, T, f 0L

iii

L

i =

P y P, T,

P T, f X T, y x,P, T, K

Vi

0Lii

i

=

= TPPRT

vexpTP)T(P,TP,Tf 0

i

L0i0

i0

iV0

iL0

i

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JEEP 2012 – Rouen – 29 & 30 Mars 2012

Equation of State Approach with Complex

Mixing Rules (EoS/GE)

Use of a unique equation of state for the whole fluid zone including sophisticated mixing rules based on activity coefficient models:

Equations of state (cubic) Soave – Redlich – Kwong Peng – Robinson …

Activity coefficients models Wilson NRTL UNIQUAC UNIFACs …

Mixing rules MHV1 MHV2 PSRK …

H-H 0P T, H z z P, T, H

P z z P, T, z P, T, f

P T, **

iii

iii

==

=

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JEEP 2012 – Rouen – 29 & 30 Mars 2012


0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1

Acetone liquid molar fraction

Aceto

ne v

ap

ou

r m

ola

r fr

acti

on

Exp.

NRTL

SRK_MHV2_NRTL



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JEEP 2012 – Rouen – 29 & 30 Mars 2012

Acetone - Water

SRK - MHV2 MR - NRTLGriswold, J. Wong, S.Y, Chem. Eng. Prog. Symp. Series, 48, N°3 (1952)

0

200

400

600

800

1000

1200

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1

Acetone molar fraction

Pre

ssu

re (

Psi)

Bubble curve at 150°C

Dew curve at 150°C

Bubble curve at 200°C

Dew curve at 200°C

Bubble curve 250°C

Dew curve at 250°C

Experimental bubble curves

Experimental dew curves



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JEEP 2012 – Rouen – 29 & 30 Mars 2012

Ethanol (1) / water(2)

Comparison of MHV2 in SimulisThermodynamicsTM

with experimental results

Barr-David,F. and B.F.Dodge, J.Chem.Eng.Data, 4, 107 (1959)

0

0,5

1

1,5

2

2,5

0 0,1 0,2 0,3 0,4 0,5 0,6 0,7 0,8 0,9 1

x1, y1

log

P [

ba

r]

150 °C

200 °C

250 °C

300 °C



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JEEP 2012 – Rouen – 29 & 30 Mars 2012

Statistical Associating Fluid Theory (Chapman et al. 1990)

Zresidual = ZSAFT – 1 = + Zdisp) + Zchain + Polar extension (Zpol)

µ or Q

ε

m (Zrep

Dispersive-attractive f(, ε)

Chain f (m,)

+ Zassoc

Association assoc, εassooc

assoc

εassooc

Association sites

, XA= f (assoc εassooc)

Gubbins et Twu 1978

Zrep = Zréference HS = f(, ε)

( ) ( )

ρ

- =

d g m Z

HS

i chain

ln 1

=

A

A

A

assoc X

X

Z ρ

ρ

2

1 1

Modeled as a chain of m

spherical segments

µ, Q

PPC-SAFT

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JEEP 2012 – Rouen – 29 & 30 Mars 2012

VLE of Hydrogen - Methane system

0

10

20

30

40

50

60

70

80

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1

mole fraction Hydrogen

Pre

ssu

re,

MP

a

exp [183.12 K]

exp [173.25 K]

exp [163.17 K]

exp [153.21 K]

exp [143.48 K]

exp [133.14 K]

exp [123.05 K]

PPC-SAFT [183.12 K]

PPC-SAFT [173.25 K]

PPC-SAFT [163.17 K]

PPC-SAFT [153.21 K]

PPC-SAFT [143.48 K]

PPC-SAFT [133.14 K]

PPC-SAFT [123.05 K]

PPC-SAFT

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

VLE of Hydrogen - Toluene

0

50

100

150

200

250

300

350

400

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1

mole fraction Hydrogen

P,

atm

exp [188.7°C]

PPR78 [188.7°C]

exp [229°C]

PPR78 [229°C]

exp [269°C]

PPR78 [269°C]

exp [302°C]

PPR78 [302°C]

PPC-SAFT

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

VLE of polystyrene (PS) - ethylbenzene mixture

(PS: M = 93 kg/mol)

0

0,5

1

1,5

2

0 0,1 0,2 0,3 0,4 0,5 0,6 0,7 0,8 0,9 1

wPS

P /

bar

T=140°C

T=160°C

Exp. Data (T=140°C)


PPC-SAFT

VLE of polystyrene (PS) - monochlorobenzene mixture

(PS: M = 93 kg/mol)

0

0,5

1

1,5

2

2,5

0 0,1 0,2 0,3 0,4 0,5 0,6 0,7 0,8 0,9 1

wPS

P /

bar

T=140°C

T=160°C



GROSS J., SADOWSKI G., “Modeling Polymer Systems

Using the Perturbed-Chain Statistical Associating Fluid

Theory Equation of State”, Ind. Eng. Chem. Res., 41,

1084-1093 (2002)

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JEEP 2012 – Rouen – 29 & 30 Mars 2012

PPC-SAFT

VLLE of Water - 1-Butanol mixture at atmospheric pressure

270

290

310

330

350

370

390

0.001 0.01 0.1 1

x, y 1-butanol

Te

mp

era

ture

(K

)

Exp. Bubble

Exp. Dew

Exp. LLE

PPC-SAFT

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

PPC-SAFT

VLLE of Methanol - n-Heptane mixture at atmospheric pressure

250

270

290

310

330

350

370

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1

x, y Methanol

Tem

pera

ture

(K

)

LLE data

VLE data

PPC-SAFT

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

H2O-HNO3: vapour-liquid composition diagram on binary basis

0

0.2

0.4

0.6

0.8

1

0 0.25 0.5 0.75 1

HNO3 (H2SO4 free) in liquid, wt fr.

HN

O3

in

vap

ou

r, w

t fr

.

0 wt% H2SO4 in liquid (calc)

7 wt% H2SO4 in liqui (calc)






0 wt% H2SO4 in liquid (exp)







Specific models: Electrolytes

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JEEP 2012 – Rouen – 29 & 30 Mars 2012

Solubility of Sodium Sulfate in water with respect to temperature

0

10

20

30

40

50

60

0 10 20 30 40 50 60 70 80 90 100

Temperature (°C)

Na

2S

O4 in

liq

uid

ph

ase (

g / 1

00 g

of

wate

r)

Simulation

Exp

Specific models: Electrolytes

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Partition coefficient of formaldehyde at 333K and 383 K

and ξ FA = 0.01 g.g-1

( 383 K, 333 K).

0

0,5

1

1,5

2

0 0,25 0,5 0,75 1

x*ME / mol.mol-1

(y/x) F

A / m

ol.m

ol-1

Partition coefficient of FA in the

FA-water-methanol system

Concentration of hemiformal (HF) and

poly(oxymethylene) hemiformals HF2 and HF3 in

chemical equilibria at 276 K.

0

0,2

0,4

0,6

0 0,1 0,2 0,3 0,4 0,5

xFA / mol.mol-1

xi /

mo

l.m

ol-1

HF

HF3

HF2

Concentration of HF, HF2 and HF3

in chemical equilibria at 276 K

Specific Models: Reactive Systems

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JEEP 2012 – Rouen – 29 & 30 Mars 2012

WATER (1) / FORMIC ACID (2) - Comparisons

between experimental / calculated

equilibrium data, pressure = 1 atm

0

0,1

0,2

0,3

0,4

0,5

0,6

0,7

0,8

0,9

1

0 0,2 0,4 0,6 0,8 1Liquid mole fraction [X1]

Va

po

r m

ole

fra

cti

on

[Y

1]

[RIC60]

[MEL56]

[CON60]

Calc.Water (1) / Formic acid (2) - Azeotropic data: Comparison

experimental data / simulation

0

20

40

60

80

100

120

140

160

0 50 100 150 200 250 300 350

Pressure (kPa)

Te

mp

era

ture

(°C

)

0,00

0,10

0,20

0,30

0,40

0,50

0,60

0,70

0,80

Mo

le f

rac

tio

n (

y1

)

Azeotrope temperature [GME04]

Simulation

Azeotrope composition [GME04]

Simulation

Specific Models: Reactive Systems

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Databases

(pure, BIP)

Thermodynamic

Modelss

Thermodynamic

Functions

Flashes

(LV, LLV,

LL,...)

Graphical

User

Interface

Compounds selection (from

databases, modifications,

comparisons…)

Configuration of the

property model


www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Graphical

User

Interface

Set of

Services

Databases

(pure, BIP)

Thermodynamic

Modelss

Thermodynamic

Functions

Flashes

(LV, LLV,

LL,...)


www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

An interactive calculation service

Graphical display of properties on temperature, pressure or

composition ranges

Calculation of petroleum fractions properties

Management of group contribution predictive models

Estimation of pure component properties

Data regression of pure components experimental properties

Unit conversions management tool

etc…

Provide user with quite all tools required for

thermodynamics analysis

A Range of Services Available

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Set of

services

Graphical

User

Interface Databases

(BIP,

Compounds)

Flashs

(LV, LLV,

LL,...)

Thermodynamic

functions Thermodynamic

Models

Simulis

Thermodynamics


www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Simulis Thermodynamics

ProSim

Software

Suite

MS-Excel

Add-In

MATLAB

Toolbox

CAPE-

OPEN

"plug"

A.P.I. Export

files

Modeling tool implementing

CO Thermo Socket

Aspen Plus, ProII, Aspen HYSYS,

HTRI, gPROMS …

Your software (C++, VB, FORTRAN,…)

Tabulated results to :

Aspen TASC (PSF file)

MS-Excel

OLGA (PVT file)

Simulis® Thermodynamics Can Be Used in a

Number of Ways

Using Simulis® Thermodynamics, thermodynamic calculation

consistency between software is automatically ensured

Using Accurate Models for Process Modelling

Olivier Baudouin (ProSim)

Stéphane Déchelotte

Alain Vacher

Thank you for your

attention!

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012



Huron – Vidal (Reference state: infinite pressure)

Huron – Vidal Modified by Michelsen (Reference state: null pressure)

iiex Ln x- Ln RTG =

ii

i*

ie

i

ii

eex

b xbC

xT, G

b

a x ba

G modGbVP

=

=

eex0

G modG0P

MHV2

b

bLn x

RT

x0,P T, G x- q x- q

ii

ie

2ii

22ii1

==aaaa

PSRK, MHV1

b

bLn x

RT

x0,P T, G

q

1x

ii

ie

1ii

=a=a

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012



www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012



composition ranges


www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012



composition ranges


D 2887

Simulated distillation

Set of components, weight composition

ASTM D86 corrected

Results of ASTM D86 distillation

TBP at 760 mmHg

TBP at 10 mmHg

ASTM D1160 at low pressure

ASTM D1160 at 760 mmHg

ASTM D1160 at 10 mmHg

Properties estimation

Simulation results


www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012



composition ranges


Management of group contribution methods versions

Several versions are supported: • UNIFAC original

• UNIFAC (Dortmund) modified

• UNIFAC (Dortmund) LL

• UNIFAC (Lyngby) modified Larsen

• UNIFAC formaldehyde

• PPR78

• NRTL-PR

A group contribution models editor is supplied


www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012



composition ranges


Management of UNIFAC versions

Estimation of pure component properties

Data regression of pure components experimental properties

Unit conversions management tool

etc…

Provide user with quite all tools required for

thermodynamics analysis


www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012


Since Simulis® Thermodynamics is

a software component it must be

embedded in another application

Simulis® Thermodynamics Can Be Used in

ProSim Software Suite

Simulis® Thermodynamics is the thermodynamic "heart"

of all ProSim software suite

ProSim

Software

Suite

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Thermodynamic

functions are added

to Microsoft® Excel

…and used in

spreadsheets as

native functions…

…to perform more or less complex

engineering calculations (with

rigorous thermodynamics)…

… to fit BIP of models

Simulis® Thermodynamics Can Be Used

Within MS-Excel®


ProSim

Software

Suite

MS-Excel

Add-In

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012


Within MATLAB®


ProSim

Software

Suite

MS-Excel

Add-In

Rigorous thermodynamics become available in MATLAB®

without further programming effort

MATLAB

Toolbox


is provided as a toolbox in

MATLAB®

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012

Simulis® Thermodynamics Can Export

Result Files to Other Packages


ProSim

Software

Suite

MS-Excel

Add-In

MATLAB

Toolbox

Aspen TASC (PSF file)

OLGA (PVT file)

Tabulated results to :

MS-Excel

Export

files

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012


Within Your Software


ProSim

Software

Suite

MS-Excel

Add-In

MATLAB

Toolbox


can be easily embedded in

any application supporting

the COM/DCOM technology

However, the interface

between the embedding

application and Simulis®

Thermodynamics must be

coded

Visual Basic

C++

Delphi

FORTRAN

C#

etc…

A complete Application Programming Interface (API) is also provided

Your software (C++, VB, FORTRAN,…)

A.P.I. Export

files

http://images.google.fr/imgres?imgurl=http://www.geekpedia.com/gallery/fullsize/Visual%2520C%25202005%2520Express.jpg&imgrefurl=http://www.geekpedia.com/Picture4_Microsoft-Visual-Csharp-2005-Express-Edition-Wallpaper.html&h=768&w=1024&sz=49&hl=fr&start=2&um=1&usg=__kpPxvWwiD0MiY-hn3P6tkAcpWII=&tbnid=KN1JyrA_fLWsnM:&tbnh=113&tbnw=150&prev=/images%3Fq%3Dvisual%2Bc%2523%26ndsp%3D20%26um%3D1%26hl%3Dfr%26sa%3DN

www.prosim.net


JEEP 2012 – Rouen – 29 & 30 Mars 2012


Within CO Compliant Packages


ProSim

Software

Suite

MS-Excel

Add-In

MATLAB

Toolbox

A.P.I. Export

files

CAPE-

OPEN

"plug"

Modeling tool implementing

CO Thermo Socket

Aspen Plus, ProII, Aspen HYSYS,

HTRI, gPROMS …

using accurate models for process modeling · importance of thermodynamics inside simulation...

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