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Thermodynamic Property Methods

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Mashhad

EOS Method

1- Vapor-Liquid Equilibrium

fi fi

v

At Equilibrium:

Where

Therefore

f i yi Pt

v

v

i

fi x P

l

yi

k

xi

vl

i

l

i

v

i

l

i i t

EOS Method

2- Liquid-Liquid Equilibrium

fi fi

l1

At Equilibrium:

Where

Therefore

fi x P

l1

l1 l1

i i t

l1l 2

i

l2

f i x Pt

l2

l1

i

l2

i

l2

i

l1

i

l2

i

l2

i

EOS Method

3- Vapor-Liquid-Liquid Equilibrium

At Equilibrium:

fi fi fi

l1

l2

f i x P , f i x Pt

v

f i yi Pt

l1

Where

Therefore

vl1

i

l1 l1

i i t

v

i

yi

l1

xi

l1

i

v

i

l2

, k

l2

i

vl 2

i

l2

i

yi

l2

xi

l2

i

v

i

EOS Method

4- Fugacity Coefficient Formula

1

ln i

RT

n

i

T ,V , n j

RT

dV ln Z m

Redlich-Kwong(-Soave) based

Peng-Robinson based

Redlich-Kwong (RK)

Standard Peng-Robinson(PENGROB)

Standard Redlich-Kwong-Soave(RK-SOAVE )

Peng-Robinson(PR-BM)

Redlich-Kwong-Soave (RKS-BM)

Peng-Robinson-MHV2

Redlich-Kwong-ASPEN(RK-ASPEN)

Peng-Robinson-WS

Schwartzentruber-Renon

Redlich-Kwong-Soave-MHV2

Predictive SRK (PSRK)

Redlich-Kwong-Soave-WS

EOS Method

5- Standard RK-SOAVE

RT

a

P

Vm b Vm (Vm b)

Where

i

R 2Tci2

RTci

ai i 0.42747

, bi 0.08664

Pci

Pci

EOS Method

6- Standard PENG-ROB

RT

a

P

Vm b Vm (Vm b) b(Vm b)

Where

i

R 2Tci2

RTci

ai i 0.45724

, bi 0.07780

Pci

Pci

i (T ) [1 mi (1 Tri0.5 )]2 , mi 0.37464 1.54226i 0.26992i2

EOS Method

7- Advantages and Disadvantages

Equations of state can be used over wide ranges of temperature

component data.

experimental VLE data. Binary parameters for many

component pairs are available in the Aspen databanks.

EOS Method

7- Advantages and Disadvantages

Equations of state are suitable for modeling

, N2 and H2 S .

representing highly non-ideal chemical systems,

such as alcohol-water systems. Use the activitycoefficient options sets for these systems at low

pressures. At high pressures, use the predictive

equations of state.

1- Vapor-Liquid Equilibrium

fi fi

v

At Equilibrium:

Where

Therefore

f i v iv yi Pt

f i l i xi f i *,l

yi i f i

k v

xi

i Pt

vl

i

*,l

*

y

P

v

vl

i 1, i 1 ki i i Raoult ' s Law

xi Pt

2- Liquid-Liquid Equilibrium

fi fi

l1

At Equilibrium:

Where

Therefore

fi x fi

l1

l1 l1

i i

l1l 2

i

*,l

l2

fi x fi

l1

i

l2

i

l2

l2

i

l1

i

l2

i

l2

i

*,l

3- Vapor-Liquid-Liquid Equilibrium

At Equilibrium:

Where

fi fi fi

l1

l2

fi x fi

, fi x fi

v

v

f i i yi Pt

l1

Therefore

vl1

i

l1 l1

i i

l2

*,l

yi f i

l1 v

xi

i Pt

l1

i

*,l

, k

l2

i

vl2

i

l2

i

*,l

yi f i

l2 v

xi

i Pt

l2

i

*,l

4- Liquid Phase Reference Fugacity

For solvents: The reference state for a solvent is defined

pressure of the system.

fi

*,l

(T , Pi ) Pi , ( i 1 as xi 1)

*,v

i

*,l

*,l

*,l

i

temperature and vapor pressures, as calculated from the vapor phase

equation of state

i*,l = Poynting factor

*,l

i

1

exp

RT

Pi

*,l

V

*,l i dP

4- Liquid Phase Reference Fugacity

For dissolved gases: Light gases (such as O2 and N2 ) are

solution. In that case pure component vapor pressure is

meaningless and therefore it cannot serve as the reference

fugacity.

f i xi f

l

where

f i *,l H i

* *,l

i i

and

i* 1 as xi 0

5- NRTL (Non-Random Two-Liquid)

The NRTL model calculates liquid activity coefficients for the

NRTL-NTH, and NRTL-RK. It is recommended for highly

nonideal chemical systems, and can be used for VLE, LLE and

VLLE applications.

x G

x G

j

ln i

ji

ki

ji

x j Gij

x G

k

kj

ij

x G

x G

m mj

mj

kj

5- NRTL (Non-Random Two-Liquid)

x G

x G

j

ln i

ji

Where

ki

ji

x j Gij

x G

k

kj

ij

x G

x G

m mj

mj

kj

, ii 0

ij cij d ij (T 273.15)

The binary parameters aij, bij, cij, dij, eij and fij can be determined from

VLE and/or LLE data regression. The Aspen Physical Property System

has a large number of built-in binary parameters for the NRTL model.

6- Advantages and Disadvantages

The activity coefficient method is the best way to represent highly non-

You must estimate or obtain binary parameters from experimental data,

Binary parameters are valid only over the temperature and pressure

The activity coefficient approach should be used only at low pressures

(below 10 atm).

Thermodynamics Package

1. Choosing the most suitable model/thermo method.

2. Comparing the obtained predictions with data from

the literature.

3. Estimate

or obtain binary

experimental data if necessary.

parameters

from

thermo model.

Non-electrolyte

Figure 1

Polar

See Figure 2

E?

Electrolyte NRTL

Or Pizer

Electrolyte

Real

All

Non-polar

Peng-Robinson,

Redlich-Kwong-Soav

Lee-Kesler-Plocker

R?

Polarity

R?

Real or

Pseudo &

pseudocomponents

P?

Pressure

E?

Electrolytes

Real

P?

Vacuum

Chao-Seader,

Grayson-Streed or

Braun K-10

Yes

Yes

Figure 2

LL?

P < 10 bar

ij?

(See also

Figure 3)

P?

NRTL, UNIQUAC

and their variances

WILSON, NRTL,

UNIQUAC and

their variances

No

Yes

No

LL?

Polar

Non-electrolytes

No

Yes

LL? Liquid/Liquid

P?

Pressure

ij?

Interaction Parameters

Available

P > 10 bar

UNIFAC LLE

ij?

No

extensions

Schwartentruber-Renon

PR or SRK with WS

PR or SRK with MHV2

PSRK

PR or SRK with MHV2

Hexamers

Figure 3

Yes

DP?

Dimers

VAP?

Wilson

NRTL

UNIQUAC

UNIFAC

VAP?

DP?

or UNIFAC with special EOS

for Hexamers

No

UNIFAC with Hayden OConnel

or Northnagel EOS

Wilson, NRTL,

UNIQUAC, or UNIFAC*

with ideal Gas or RK EOS

Degrees of Polymerizatiom

Figure 1

Polar

Non-electrolyte

E?

Polarity

R?

Real or

pseudocomponents

P?

Pressure

E?

Electrolytes

See Figure 2

Figure 2

Yes

P < 10 bar

ij?

(See also

Figure 3)

P?

Polar

Non-electrolytes

LL? Liquid/Liquid

P?

Pressure

ij?

Interaction Parameters

Available

LL?

WILSON, NRTL,

UNIQUAC and

their variances

No

No

LL?

No

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