The following are appendices A, B1 and B2 of our paper, Integrated Process Modeling
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1 he followng ae appendes A, B1 and B2 of ou pape, Integated Poess Modelng and Podut Desgn of Bodesel Manufatung, that appeas n the Industal and Engneeng Chemsty Reseah, Deembe (2009). Appendx A. An Illustaton of How to Aess NIS DE When Applyng Aspen Plus to Develop a Bodesel Poess Model o aess NIS DE Data Engne n Aspen Plus veson o V7.0 Step 1. Ente the ME n the omponent lst Step 2. Go to ools -> NIS hemo Data Engne (DE) 1
2 Step 3. Selet the omponent Step 4. Cl Evaluate now 2
3 Step 5. he use an aess the value of a spef popety, eq. Lqud Densty 3
4 Appendx B Pedton Methods and NIS DE Equatons fo hemophysal Popetes B.1 Pedton Methods fo hemophysal Popetes b,, P, ω: Constantnou and Gan Method 29 Requed data: stutue b (K) ln[ N tb1 + W M tb2] (B.1) (K) ln[ N t1 + W M t2] (B.2) -2 P (ba) [ N p1 + W M p ] (B.3) ( 1/0.505) ω ln N ω1 + W M ω (B.4) whee W 0 when only applyng fst-ode and W 1 when applyng fst-ode and seond-ode. able B.1. Constantnou and Gan Contbutons of b,, P fo glyede 4
![: Wlson and Jaspeson Method 29 Requed data: b and stutue (K) b 0.2 [0.048271+ N Δt + M Δt] (B.5) able B.2. Wlson and Jaspeson Contbutons of fo glyede b,, P : Dohn and Bunne Method A 34 Requed data: b and V L, 20 b a (B.](/docs-images/84/89353969/images/5-1.jpg "6) b ( 2) ( 1) a Ωa a ( b) Ωb (1) (2) Ω ( b V b ) (B.7) b L, 20 b + Ωb a 1 (K) (B.8) Ω b R P b 2 (Pa) ( ) a a a Ω (B.9) Ω b 3 Log(101.3 Pa/P ) ω 1 (B.10) 7 ( / 1) b 5")
5 : Wlson and Jaspeson Method 29 Requed data: b and stutue (K) b 0.2 [ N Δt + M Δt] (B.5) able B.2. Wlson and Jaspeson Contbutons of fo glyede b,, P : Dohn and Bunne Method A 34 Requed data: b and V L, 20 b a (B.6) b ( 2) ( 1) a Ωa a ( b) Ωb (1) (2) Ω ( b V b ) (B.7) b L, 20 b + Ωb a 1 (K) (B.8) Ω b R P b 2 (Pa) ( ) a a a Ω (B.9) Ω b 3 Log(101.3 Pa/P ) ω 1 (B.10) 7 ( / 1) b 5
6 whee Ω a , Ω b , a (1) J/mol-K, a (2) , b (1) K -1, b (2) m 3 mol -1, R J/mol-K, V L, 20 s lqud densty at 20 b,, P, ω: Dohn and Bunne Method B 34 Requed data: vapo pessue at any tempeatue (P sat at 1 ) and V L, 20 b a (B.11) b ( 2) ( 1) a Ωa a ( b) Ωb (1) (2) Ω ( b V b ) (B.12) b L, 20 b + Ωb a 1 (K) (B.13) Ω b R P b 2 (Pa) ( ) a a a Ω (B.14) Ω b sat 3 Log(P at 1/P ) ω 1 (B.15) 7 ( / 1) 1 6
7 Fgue B.1. Iteaton step of Dohn and Bunne Method to pedt b,, P andω Dohn and Bunne 34 use Joba 29 method to obtan the ntal guesses of and P. Joba method fo and P : b (K) N tb (B.16) 7
8 (K) b N t N t (B.17) P (Ba) Ntotal atoms N p (B.18) able B.3. Joba Goup Contbutons of and P fo glyede P vap : Ambowse and Walton Method 29 Requed data:, P, ω P ln( P (B.19) f f f (0) (1) (2) vap ) f (0) (1) 2 ( ) + ω f ( ) + ω f (2) ( ) τ τ τ τ ( ) (B.20) τ τ τ τ ( ) (B.21) τ τ τ τ ( ) (B.22) τ 1 (B.23) whee s edued tempeatue. P vap : Cean and Meelles Method 37 8
9 Requed data: Stutue ln(p, vap, Pa) 1 ξ 2 N M A N 1 B + A C B ln() - D1 + (B.24) C2 ln() - D2 + Q Q ξ q + (B.25) β q α + γ ln() δ (B.26) 1.5 ξ + (B.27) 1 f0 N f1 ξ (B.28) 2 s0 + Ns s1 whee s tempeatue n Kevn, M s moleula weght and A 1, B 1, C 1, D 1, A 2, B 2, C 2, D 2 ae goup ontbuton tems. N s the total numbe of abon atoms n the moleule and N s s the numbe of abons of the substtute faton. Fo example, N s of lau ad han, -OOC-(CH 2 ) 10 -CH 3, s 11. able B.4. Cean and Meelles Contbutons of Vapo Pessue ρ L : Halvosen Method 35 fo tglyedes Requed data:, P, Z RA of the fatty ads 9
10 x ( x MW ), ( x Z ) RA, G ρ + F (B.29) R x, P, 2 / 7 [1+ (1 ) ] (B.30) G MW 3 x MW (B.31) G G F MW when MW 875 (B.32) G G F MW when MW 875 (B.33) whee x s mola faton of the th fatty ad han n the tglyede moleule, MW s the moleula weght of the th fatty ad,, s the tal tempeatue of the th fatty ad, P, s the tal pessue of the th fatty ad and Z RA, s the Raett paamete of the th fatty ad. able B.5. Requed Paametes fo Halvosen Method of ρ L Pedton Example: fnd the densty of tolen (18:1) at 20 10
11 Poedue: 1. olen s pue tglyede whh s omposed of thee ole ad hans (18:1). 2. x MW 1 MW (g / mol) (g/mol) 18:1 x, 1 18: E - 04 (K / Pa) P P, 18:1 4. x Z 1 Z18: and RA, x, 1,18: E - 01 [1+(1 ) 2/7 ] [1+(1 5. ( x Z ) ( 1 Z ) E - 02 RA, 18:1 ) 2/7 ] 6. G MW 3 x MW (g/mol) ( ) G 3 7 F MW E - 02 (g/m ) E01 (g/m 8. ρ G g ( ) 3 m R x P, ( x MW ), ( x Z ) RA, g ( mol 3 Pa - m ( ) E - K - mol g m ) K 04 ( Pa 2/7 [1+(1 ) ] + F 9. he expemental value s g/m 3 and the ARD s 0.23%. g E01 ( ) 3 m ) E ) C P, L : Moad Method 36 fo tglyedes Requed data:, ω of the fatty ads 11
12 G C P, L C IG p, mx x, ( 1 ) R 0.25 ω mx ( 1 ) 1/ ( 1 ) (B.34) (B.35) C IG IG, p, mx x Cp, (B.36) ω mx x ω (B.37) MW mx x MW (B.38) MW G 3 x MW + 38 (B.39) G G F MW when MW 850 (B.40) G G F MW when MW 850 (B.41) whee R1.987 Cal/K-mol and the unt of heat apaty s Cal/K-mol. able B. 6 lsts the equed paametes of fatty ads. able B.6. Requed Paametes fo Moad Method of C P, L Pedton IG, Cp, s dea gas heat apaty of fatty ad. Moad et al. 36 use Rhan method 76 to IG, estmatec : p, 12
13 2 N a + N b + N + N d 3 C IG, (B.42) p whee N s the numbe of the gven funtonal goups. he unt of IG, Cp s Cal/K-mol. able B.7. Rhan Contbutons of Ideal Gas Heat Capaty fo Fatty Ad H vap :Vetee method ombned wth Watson elaton 29 Requed data: b,, P ΔH vap, b ( 1 b ) lnp P R b (B.43) 1 + ln b b b ( 1 ( 1 ) ) 0.38 b ΔH vap ΔH vap, b 1 1 b 0.38 (B.44) whee ΔH vap,b s heat of vapozaton at nomal bolng pont, s edued tempeatue, and b s edued tempeatue at nomal bolng pont 13
14 B.2 NIS DE Equatons fo hemophysal Popety V L : NIS Raett Equaton 28 R V L C2 (B.45) P Z RA able B.8. he Paametes of NIS Raett Equaton fo ME NIS DE Raett Equaton (m 3 /mol) C1 (Z RA ) C2 C3 (, K) C4 (P, Pa) C5 C6 C12: C14: C16: C16: C18: C18: C18: C18: C20: C20: C22: C22: C24: C24: Paamete C1 C2 C3 C4 C5 C6 Despton Z RA - P lowe uppe Unt N/A N/A K Pa K K V L : NIS hemoml Equaton 28 V L C5 n 1 C (B.46) 1 able B.9. he Paametes of NIS hemoml Equaton fo V L 14
15 C P, IG : NIS Aly-Lee Equaton 28 C 2 2 C 3/ C 5/ P, IG C1 + C2 C4 Snh( C 3/) + (B.47) Cosh( C 5/) able B.10. he Paametes of NIS Aly-Lee Equaton fo C P, IG fo ME NIS Aly-Lee Equaton (J / mol-k) C1 C2 C3 C4 C5 C6 C7 C12: C14: C16: C16: C18: C18: C18: C18: C20: C20: C22: C22: C24: C24: Paamete C1 C2 C3 C4 C5 C6 C7 Despton lowe uppe Unt J/mol-K J/mol-K K J/mol-K K K K C P, L : NIS hemoml Equaton 28 C C3 n 1 P, L C 1 (B.48) 15
16 able B.11. he Paametes of NIS hemoml Equaton fo C P, L C P, L : NIS DE Equaton 28 C P, L n 1 C7 C 5 + C 1 1 C (B.49) 6 1 C 6 NIS DE Equaton (J/mol-K) able B.12. he Paametes of NIS DE Equaton fo C P, L fo ME C1 C2 C3 C4 C5 C6 C7 C8 C9 C12: C14: C16: C16: C18: C18: C18: C18: C20: C20: Paamete C1 C2 C3 C4 C5 C6 C7 C8 C9 Despton lowe uppe Unt J/mol-K J/mol-K J/mol-K J/mol-K J/mol-K K N/A K K P vap : NIS Wagne Equaton C C2 1 C 6 C6 ln(p vap) ln(p ) + (B.50) C6 + C C4 1 C6 C6 16
17 able B.13. he Paametes of NIS Wagne Equaton fo P vap fo ME NIS Wagne Equaton (Ba) C1 C2 C3 C4 C5 C6 C7 C8 C12: C14: C16: C16: C18: C18: C18: C18: C20: C20: C22: C22: C24: C24: Paamete C1 C2 C3 C4 C5 C6 C7 C8 Despton ln (P ) lowe uppe Unt N/A N/A N/A N/A ln (Ba) K K K H vap : NIS Watson Equaton 28 ln(δ H vap 2 C6 ) C1 + C ln(1 ) 2 C (B.51) 5 C5 able B.14. he Paametes of NIS Watson Equaton fo NIS Watson Equaton (J / mol) H vap fo ME C1 C2 C3 C4 C5 C6 C7 C8 C12: C14: C16: C16: C18: C18: C18: C18: Paamete C1 C2 C3 C4 C5 C6 C7 C8 Despton lowe uppe Unt N/A N/A N/A N/A K N/A K K 17
18 18
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