Department of Chemical Engineering National Taiwan University

Department of Chemical Engineering National Taiwan University

Principle Investigator : Yan-Ping Chen

Research Group : Min-Long Yu

Chyau-Song Wu

Jung-Chin Tsai

Development and Application of Development and Application of Theoretically-based EOS on Phase Theoretically-based EOS on Phase

Equilibrium CalculationsEquilibrium Calculations

Research TopicsResearch Topics

Calculations of Vapor-Liquid Equation of State of Polymer Solutions Using SAFT Equation of State

Correlation of Liquid-liquid Phase Equilibria Using the SAFT Equation of State

Calculation and Prediction of VLE of Polymer Solutions by the GFD Equation of State

Development and Application of an Equation of State for the Square-Well Chain Molecules of Variable Well Width Based on a Modified Coordination Number Model

0 .0 0 .2 0 .4 0 .6 0 .8 1 .0x 2

2 .8

3 .0

3 .2

3 .4

3 .6

T *

H a rd S p h eres(1 )+ S q u are W ell(2 )

V ap o r p h a se M C sim u la tion d a ta

L iq u id p h ase M C sim u la tio n d a ta

T h is w ork

Fig 1. The temperature-composition slices of the mixture of hard spheres(1) and square wells(2) calculated from the equation of state for the square-well chain molecules of variable well width

0 .0 0 .1 0 .2 0 .3 0 .4 0 .5W eig ht fra ctio n ,W 1

0

1

2

3

4

Pre

ssur

e (k

Pa)

H ep ta n e(1 )+P E (2 ) (M W = 3 50 0 0 )

E xp t. d a ta

T h is w or k (k 1 2= -0 .0 03 9 4 )

T =4 2 3 .1 5 K

T =3 9 8 .1 5 K

T =3 8 3 .1 5 K

Fig 2. Calculated VLE results for heptane in polyethylene from the equation of state for the square-well chain molecules of variable well width

0 .0 0 .1 0 .2 0 .3 0 .4 0 .5W eig h t fra ctio n ,W 1

3 20

3 60

4 00

4 40

4 80

5 20

Tem

pera

ture

(K

)

P I B (1 )+n -P e n ta n e(2 )

M W = 11 7 0

M W = 14 0 0 0

M W = 62 2 0 0

M W =2 2 50 0 0 0

T h is w o rk (k 1 2=0 .3 0 49 1 )

Fig 3. Calculated LLE results for polyisobutylene and n-pentane polymer solution at various molecular weight from the equation of state for the square-well chain molecules of variable well width

Correlation of Solid Solubility for Correlation of Solid Solubility for Heavy Components in Heavy Components in Supercritical FluidsSupercritical Fluids

Principle Investigator: Yan-Ping Chen

Research Group: Ping-Chin Chen

Chung-Chia Huang

Jaw-Shin Cheng


Cubic Type Equation of State Plus Excess Volume Model Cubic EOS + GE Model Huron-Vidal type mixing rule coupled with the volume correction term (bE) is applied

Solution Model Approach Modified regular solution model coupled with the Flory- Huggins equation is also applied

221121 xKxKxxbE

)/ln()/(1))(/()/1/1)(/(ln 12122

212,222 vvvvRTvTTRHy mf

12 lnln v


8 0 1 2 0 1 6 0 2 0 0 2 4 0P ( a t m )

1 E - 0 0 5

1 E - 0 0 4

1 E - 0 0 3

1 E - 0 0 2

y2

Myr i s t i c aci dPal mi t i c aci dSt ear i c aci dCor r el at ed r esul t s

Fig. 1. Comparison of the experimental and calculated solid solubility of fatty acids at T = 308.15 K from the EOS/GE + bE model.

Fig. 2. Comparison of the experimental and calculated solid solubility of piroxicam from the solution model.

8 0 1 2 0 1 6 0 2 0 0 2 4 0P ( a t m )

1 E - 0 0 6

1 E - 0 0 5

1 E - 0 0 4

y 2

P iro x ica mT = 3 1 2 .5 KT = 3 3 1 .5 KT w o -p a ra m e te r m e th o dO n e -p a ra m e te r m e th o d

SO2

N

OH

N N

O

Experimental Measurements of Experimental Measurements of Phase Equilibrium at Phase Equilibrium at

High PressuresHigh Pressures

Principle Investigator: Yan-Ping Chen

Research Worker: Kong - Wei Cheng

Cheng-Shi Cheng

Tz-Bang Du

Department of Chemical Engineering

National Taiwan University


Vapor - Liquid Equilibria of of Binary and Ternary Mixtures in Carbon dioxide at Elevated Pressures

Solubility of Solids in Supercritical Carbon dioxide

Synthesis Conductive Polymer Composites in Supercritical Carbon dioxide

to vac.

to vent

to vent 2 3

59

1

8

6

7

4

11

12

10

needle valve

metering valve back-pressure regulator

13

14

1 . C O 2 c y l i n d e r 5 . t h e r m o m e t e r 9 . h i g h p r e s s u r e p u m p 1 3 . w a t e r c o l u m n 2 . p r e s a t u r a t o r 6 . p r e h e a t e r 1 0 . l i q u i d p u m p 1 4 . b a c k - p r e s s u r e r e g u l a t o r 3 . e q u i l i b r i u m c e l l 7 . t h e r m o s t a t e d b a t h 1 1 . i c e b a t h 4 . p r e s s u r e t r a n s d u c e r 8 . c o o l e r 1 2 . w e t t e s t m e t e r

F i g . 1 S c h e m a t i c d i a g r a m o f t h e e x p e r i m e n t a l a p p a r a t u s f o r V L E

0 .00 0 .20 0 .40 0 .60 0 .80 1 .00x 1 , y 1

0

2

4

6

8

10

12

14

P (

MP

a)

C O 2 (1 ) + e th y l b e n z o a te (2 )

3 0 8 .1 5 K

3 1 8 .1 5 K

3 2 8 .1 5 K

P R E O S , V D W 2 m ix in g ru le

Fig. 2 VLE results of the binary mixture of CO2 (1)

+ ethyl benzoate (2)

8.00 12.00 16.00 20.00 24.00 28.00P(M Pa)

1E-5

1E-4

1E-3

y 2

C O 2

(1) + Benzoin (2)

308.15 K

318.15 K

328.15 K

PR - EO S VD W 2

Fig. 3 Solubility data for benzoin in supercritical carbon dioxide

0.0 10.0 20.0 30.0Dop ing T ime ( m in )

1.0E -6

1.0E -5

1.0E -4

1.0E -3

1.0E -2

1.0E -1

Con

duct

ivity

(S

/cm

)

Fig. 4 Plot of the electrical conductivity of the PPy/PS composite against the doping time

0 .0 1.0 2.0 3.0 4.0FeCl3 C oncentra tion (M)

0 .0

1.0

2.0

3.0

Con

duct

ivity

( 1

0 -2

S /

cm )

Fig.6 Plots of the electrical conductivity against the concentration of FeCl3.

Fig.5 Plots of the electrical conductivity against the

concentration of FeCl3.

○ 30℃and 7.95 MPa

◆ 40℃and10.5MPa

● 50℃and 13.14MPa


Principle Investigator : Yan-Ping Chen

Research Group : Yu-Du Hsu

Correlation of Mutual Diffusion Correlation of Mutual Diffusion Coefficients of Binary Liquid MixturesCoefficients of Binary Liquid Mixtures


Binary interaction parameters of nonpolar and polar systems are optimally regressed

Correlation of liquid binary mutual diffusion coefficients by using a local composition model (UNIDIF)

The overall AAD in 1042 data points is 2.3%

Extension to group contribution correlation also indicates satisfactory results with AAD of 3.6%

0 .0 0 .2 0 .4 0 .6 0 .8 1 .0X 1

0 .0

0 .5

1 .0

1 .5

2 .0

2 .5

D12

(10

9 m2 /

s)

E x p tl. d a ta

M o d ified D a rk e n a n d V ig n e s (N R T L )

G C -U N ID IF

Fig. 1 Calculated results for the mutual diffusion coefficients of the binary mixture methanol (1) +carbon tetrachloride (2) at 293K

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Department of Chemical Engineering National Taiwan University