ChE Guide

PT Flash Calculation using PR EOS

PT Flash calculation determines split of feed mixture F with a molar composition Zi,
into Vapor V and Liquid L at pressure P and temperature T. These calculations can be
done in a excel spreadsheet using Peng Robinson Equation of State (PR EOS). To start
with bubble point pressure (PBubble) and dew point pressure (PDew) are determined
for feed mixture.

P < PDew, Mixture exists as super-heated vapor.

P > PBubble, Mixture exists as sub-cooled liquid.
PDew < P < PBubble, mixture exist in vapor and liquid phase.

Initial guess of vapor fraction V and Ki is made as following.

V = (PBubble - P)/(PBubble - PDew)

Ki = exp[ ln(Pc/P) + ln(10)(7/3)(1 + )(1-T/Tc)]

Based on initial Ki values, iteration is done to get value of V which satisfies material bal-
ance on system.

Yi = Ki.Xi
1 = V + L
Zi = V.Yi + L.Xi

where V & L are vapor and liquid fractions. Solving above equations for Xi gives :

Xi = Zi / ( V.( Ki - 1) + 1 )
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At Flash conditions

Yi - Xi = 0

Above equation can be solved by iteration using Newton Raphson method. Function F
(V) is defined as:

F(V) = Yi - Xi
F(V) = [Zi (Ki - 1)/( V.(Ki - 1) + 1)]

Derivative of F(V) is calculated as:

F'(V) = -[Zi(Ki - 1) /( V.(Ki - 1) + 1)]

New estimate of vapor fraction is calculated as:

V New = V - F(V)/F'(V)

Function F(V) and F'(V) are calculated based on new vapor fraction and this process is
repeated till there is negligible difference in between V and VNew. Vapor fraction thus
obtained is then used to estimate vapor and liquid molar composition (Yi & Xi).

Iteration for Ki

Vapor (Yi) and Liquid (Xi) mol fractions estimated above are used to generate values for
Ki. Parameters for Peng Robinson EOS are calculated for each component i.

i = 0.37464 + 1.54226 - 0.26992

i = [ 1 + i (1 - (T/Tc)0.5)]
 ai = 0.45724 (RTc) / Pc
bi = 0.07780 RTc / Pc

iL Calculation

Mixture parameters are calculated.

aij = [(ai.aj)0.5(1 - kij)] = aji

a = ij aij.Xi.Xj
b = i bi.Xi
A = aP/(RT)
B = bP/RT

where, kijs are Binary Interaction Parameter available from literature. Following cubic
equation is solved to get ZL.

Z + (B-1)Z + (A-3B -2B)Z + (B+B-AB) = 0

Roots calculated are arranged in descending order, highest root gives ZV and lowest root
gives ZL.

Based on ZL, liquid fugacity iL is calculated for each component.

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iV Calculation
Mixture parameters are calculated.

a = ij aij.Yi.Yj
b = i bi.Yi
A = aP/(RT)
B = bP/RT

Cubic equation is solved to get ZV.

Z + (B-1)Z + (A-3B -2B)Z + (B+B-AB) = 0

Based on ZV, vapor fugacity iV is calculated for each component.

Ki is calculated as:

Ki = iL/iV

New values of Ki thus calculated are again used to estimate V and thereafter Xi & Yi. It-
eration is repeated till there is no further change in Ki values. Typically, in 10 iterations
change in Ki values become negligible.

Spreadsheet

All above calculations along with iterative procedure for flash calculation have been
provided in below spreadsheet.

Spreadsheet for PT Flash calculation using PR EOS

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December 26, 2015 Vapor Liquid Equilibria EOS, Flash, Peng Robinson, PT Flash
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Dew T Flash using PR EOS
Dew T flash calculation determine dew point temperature (T) and liquid mol fraction
(Xi) for a mixture at given pressure (P) and vapor mol fraction (Yi). These calculations
can be performed in excel spreadsheet using Peng Robinson Equation of State (PR EOS).

Estimate temperature T and liquid mol fraction (Xi). T can be estimated as following

T = Tisat Xi
Tisat = Tc/[ 1 - 3.ln(P/Pc)/(ln(10).(7 + 7)) ]

where Pc, Tc and are critical constants for a component i. Liquid mol fraction is esti-
mated as following

Xi = Yi/Ki
Ki = exp[ ln(Pc/P) + ln(10)(7/3)(1 + )(1-T/Tc)]

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information to technical and management personnel in petroleum
refining, gas processing, petrochemical/chemical and engi-
neer/constructor companies throughout the world since 1922.

First iteration starts with estimated T and Xi. Parameters for Peng
Robinson EOS are calculated for each component i.

i = 0.37464 + 1.54226 - 0.26992

i = [ 1 + i (1 - (T/Tc)0.5)]
ai = 0.45724 (RTc) / Pc
bi = 0.07780 RTc / Pc

Mixture parameters are calculated next

aij = [(ai.aj)0.5(1 - kij)] = aji

a = ij aij.Yi.Yj
b = i bi.Yi
 A = aP/(RT)
B = bP/RT

where, kijs are Binary Interaction Parameter available from literature.

Following cubic equation is solved to get ZV.

Z + (B-1)Z + (A-3B -2B)Z + (B+B-AB) = 0

Above equation can be written as

Z + C2.Z + C1.Z + C0 = 0

Solving Cubic Equation

Cubic equation is solved using following procedure. Calculate Q1, P1 & D.

Q1 = C2.C1/6 - C0/2 - C2/27

P1 = C2/9 - C1/3
D = Q1 - P1

If D >= 0, then equation has only one real root provided by

Z1 = (Q1 + D0.5)1/3 + (Q1 - D0.5)1/3 - C2/3

If D < 0, then equation has 3 real roots, following parameters are calculated

t1 = Q1 / P1
t2 = (1 - t1)0.5 / t10.5. Q1/abs(Q1)
= atan(t2)

Roots are calculated as following

Z0 = 2.P10.5.cos(/3) - C2/3
Z1 = 2.P10.5.cos(( + 2*)/3) - C2/3
Z2 = 2.P10.5.cos(( + 4*)/3) - C2/3
Roots thus calculated are arranged in descending order, highest root gives ZV and lowest
root gives ZL.

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the global chemical process industry.

Fugacity

Based on ZV, vapor fugacity iV is calculated for each component.

As a next step, Liquid phase fugacity is calculated. Mixture properties are estimated as
following

a = ij aij.Xi.Xj
b = i bi.Xi
A = aP/(RT)
B = bP/RT

Cubic equation is solved as per method shown above to get ZL.

Z + (B-1)Z + (A-3B -2B)Z + (B+B-AB) = 0

Based on ZL, liquid fugacity iL is calculated for each component.

Liquid phase mol fraction is calculated as

Xi = Yi.iV/iL

New values of Xi thus calculated are again used to estimate iL and thereafter Xi. This it-
eration is repeated till there is no further change in Xi values. Typically, in 25 iterations
change in Xi values become negligible.

At the end of iteration Xi is calculated, if it is close to 1, results are obtained. If not, new
value of T is estimated such that Xi is close to 1. In excel it can be achieved by using
GOAL SEEK function, in which T value is changed to make summation equal to 1.

Note

For some initial values of Temperature, Xi become equal to Yi and summation Xi be-
comes 1, it happens when initial guess for T falls in critical region. For such cases use
different value of temperature, such that summation is not equal to 1 and then use Ex-
cel GOAL SEEK function to estimate Dew Point Temperature and liquid mol fractions Xi.

Spreadsheet

All above calculations along with iterative procedure for flash calculation have been
modeled in below spreadsheet.

Spreadsheet for Dew T Flash using PR EOS

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December 13, 2015 Vapor Liquid Equilibria Dew T, Flash, Peng Robinson, PR 3 Comments

Bubble T Flash using PR EOS

Bubble T flash calculation determine bubble point temperature (T) and vapor mol frac-
tion (Yi) for a mixture at given pressure (P) and liquid mol fraction (Xi). These calcula-
tions can be performed in excel spreadsheet using Peng Robinson Equation of State (PR
EOS).

Estimate temperature T and vapor mol fraction (Yi). T can be estimated as following

T = Tisat Xi
Tisat = Tc/[ 1 - 3.ln(P/Pc)/(ln(10).(7 + 7)) ]

where Pc, Tc and are critical constants for a component i. Vapor mol fraction is esti-
mated as following

Yi = Ki Xi
Ki = exp[ ln(Pc/P) + ln(10)(7/3)(1 + )(1-T/Tc)]

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Hydrocarbon Processing the premier magazine providing job-help

information to technical and management personnel in petroleum
refining, gas processing, petrochemical/chemical and engi-
neer/constructor companies throughout the world since 1922.

First iteration starts with estimated T and Yi. Parameters for Peng
Robinson EOS are calculated for each component i.

i = 0.37464 + 1.54226 - 0.26992

i = [ 1 + i (1 - (T/Tc)0.5)]
ai = 0.45724 (RTc) / Pc
bi = 0.07780 RTc / Pc

Mixture parameters are calculated next

aij = [(ai.aj)0.5(1 - kij)] = aji

a = ij aij.Xi.Xj
b = i bi.Xi
A = aP/(RT)
B = bP/RT

where, kijs are Binary Interaction Parameter available from literature.

Following cubic equation is solved to get ZL.
 Z + (B-1)Z + (A-3B -2B)Z + (B+B-AB) = 0

Above equation can be written as

Z + C2.Z + C1.Z + C0 = 0

Solving Cubic Equation

Cubic equation is solved using following procedure. Calculate Q1, P1 & D.

Q1 = C2.C1/6 - C0/2 - C2/27

P1 = C2/9 - C1/3
D = Q1 - P1

If D >= 0, then equation has only one real root provided by

Z1 = (Q1 + D0.5)1/3 + (Q1 - D0.5)1/3 - C2/3

If D < 0, then equation has 3 real roots, following parameters are calculated

t1 = Q1 / P1
t2 = (1 - t1)0.5 / t10.5. Q1/abs(Q1)
= atan(t2)

Roots are calculated as following

Z0 = 2.P10.5.cos(/3) - C2/3
Z1 = 2.P10.5.cos(( + 2*)/3) - C2/3
Z2 = 2.P10.5.cos(( + 4*)/3) - C2/3

Roots thus calculated are arranged in descending order, highest root gives ZV and lowest
root gives ZL.

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Serves chemical engineering professionals in the chemical process

industry including manufacturing, engineering, government, aca-
 demia, financial institutions and others allied to the field serving
the global chemical process industry.

Fugacity

Based on ZL, liquid fugacity iL is calculated for each component.

As a next step, Vapor phase fugacity is calculated. Mixture properties are estimated as
following

a = ij aij.Yi.Yj
b = i bi.Yi
A = aP/(RT)
B = bP/RT

Cubic equation is solved as per method shown above to get ZV.

Z + (B-1)Z + (A-3B -2B)Z + (B+B-AB) = 0

Based on ZV, vapor fugacity iV is calculated for each component.

Vapor phase mol fraction is calculated as

Yi = Xi.iL/iV
New values of Yi thus calculated are again used to estimate iV and thereafter Yi. This it-
eration is repeated till there is no further change in Yi values. Typically, in 25 iterations
change in Yi values become negligible.

At the end of iteration Yi is calculated, if it is close to 1, results are obtained. If not, new
value of T is estimated such that Yi is close to 1. In excel it can be achieved by using
GOAL SEEK function, in which T value is changed to make summation equal to 1.

Note

For some initial values of Temperature, Yi become equal to Xi and summation Yi be-
comes 1, it happens when initial guess for T falls in critical region. For such cases use
different value of temperature, such that summation is not equal to 1 and then use Ex-
cel GOAL SEEK function to estimate Bubble Point Temperature and vapor mol fractions
Yi.

Spreadsheet

All above calculations along with iterative procedure for flash calculation have been
modeled in below spreadsheet.

Spreadsheet for Bubble T Flash using PR EOS

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December 12, 2015 Vapor Liquid Equilibria Bubble T, Equation of State, Flash, Peng Robinson, PR
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Bubble P Flash using PR EOS

Bubble P flash calculation determine bubble point pressure (P) and vapor mol fraction
(Yi) for a mixture at given temperature (T) and liquid mol fraction (Xi). These calcula-
tions can be performed in excel spreadsheet using Peng Robinson Equation of State (PR
EOS).
Estimate pressure P and vapor mol fraction (Yi). P can be estimated as following

P = Pisat Xi
Pisat = exp[ ln(Pc) + ln(10)(7/3)(1 + )(1-T/Tc)]

where Pc, Tc and are critical constants for a component i. Vapor mol fraction is esti-
mated as following

Yi = Ki Xi
Ki = exp[ ln(Pc/P) + ln(10)(7/3)(1 + )(1-T/Tc)]

Featured Resources :

Hydrocarbon Processing the premier magazine providing job-help

information to technical and management personnel in petroleum
refining, gas processing, petrochemical/chemical and engi-
neer/constructor companies throughout the world since 1922.

First iteration starts with estimated P and Yi. Parameters for Peng
Robinson EOS are calculated for each component i.

i = 0.37464 + 1.54226 - 0.26992

i = [ 1 + i (1 - (T/Tc)0.5)]
ai = 0.45724 (RTc) / Pc
bi = 0.07780 RTc / Pc

Mixture parameters are calculated next

aij = [(ai.aj)0.5(1 - kij)] = aji

a = ij aij.Xi.Xj
b = i bi.Xi
A = aP/(RT)
B = bP/RT

where, kijs are Binary Interaction Parameter available from literature.

Following cubic equation is solved to get ZL.

Z + (B-1)Z + (A-3B -2B)Z + (B+B-AB) = 0

Above equation can be written as

Z + C2.Z + C1.Z + C0 = 0

Solving Cubic Equation

Cubic equation is solved using following procedure. Calculate Q1, P1 & D.

Q1 = C2.C1/6 - C0/2 - C2/27

P1 = C2/9 - C1/3
D = Q1 - P1

If D >= 0, then equation has only one real root provided by

Z1 = (Q1 + D0.5)1/3 + (Q1 - D0.5)1/3 - C2/3

If D < 0, then equation has 3 real roots, following parameters are calculated

t1 = Q1 / P1
t2 = (1 - t1)0.5 / t10.5. Q1/abs(Q1)
= atan(t2)

Roots are calculated as following

Z0 = 2.P10.5.cos(/3) - C2/3
Z1 = 2.P10.5.cos(( + 2*)/3) - C2/3
Z2 = 2.P10.5.cos(( + 4*)/3) - C2/3

Roots thus calculated are arranged in descending order, highest root gives ZV and lowest
root gives ZL.

Featured Resources :

Serves chemical engineering professionals in the chemical process

industry including manufacturing, engineering, government, aca-
demia, financial institutions and others allied to the field serving
the global chemical process industry.
Fugacity

Based on ZL, liquid fugacity iL is calculated for each component.

As a next step, Vapor phase fugacity is calculated. Mixture properties are estimated as
following

a = ij aij.Yi.Yj
b = i bi.Yi
A = aP/(RT)
B = bP/RT

Cubic equation is solved as per method shown above to get ZV.

Z + (B-1)Z + (A-3B -2B)Z + (B+B-AB) = 0

Based on ZV, vapor fugacity iV is calculated for each component.

Vapor phase mol fraction is calculated as

Yi = Xi.iL/iV

New values of Yi thus calculated are again used to estimate iV and thereafter Yi. This it-
eration is repeated till there is no further change in Yi values. Typically, in 25 iterations
change in Yi values become negligible.
At the end of iteration Yi is calculated, if it is close to 1, results are obtained. If not, new
value of P is estimated such that Yi is close to 1. In excel it can be achieved by using
GOAL SEEK function, in which P value is changed to make summation equal to 1.

Note

For some initial values of Pressure, Yi become equal to Xi and summation Yi becomes
1, it happens when initial guess for P falls in critical region. For such cases use lower
value of pressure such that summation is not equal to 1 and then use Excel GOAL SEEK
function to estimate Bubble Point Pressure and vapor mol fractions Yi.

Spreadsheet

All above calculations along with iterative procedure for flash calculation have been
modeled in below spreadsheet.

Spreadsheet for Bubble P Flash using PR EOS

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December 5, 2015 Vapor Liquid Equilibria Bubble P, EOS, Equation of State, Flash, Peng Robinson,
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