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pTM January 2023 Thermo calc Vapor-Solid Distribution

System

Sys AB_:

PC 1760 / :

Constants

Ro 8.314 :

T0K 273.15 :

HSC 2 :

Temperature

T 800 T0K + :

P 50 :

Torr

Energy

T ΔGA 4001000 * T 190 * - :

A-B Ωi

Ωi 2500 :

T ΔGB 3801000 * T 210 * - :

Flows

ϕpt 50 :

ϕtl 12500 :

ϕB ϕpt 0.01 * :

ϕH2 ϕtl ϕpt - :

pzpt ϕpt ϕtl / P PC / * :

pzH2 ϕH2 ϕtl / P PC / * :

pzB ϕB ϕtl / P PC / * :

Partial Pressures
atm

pzB pzA pzpt pzB - :

xv pzB pzpt / :

Mole fraction vapor

pzB pA pB x pzB pB - pzB pzA pA - pzB + pB - / :

Mole fraction solid

pzB pA pB aA 1 pzB pA pB x - (e Ωi Ro T * / pzB pA pB x (2^*^* :

Activities

pzB pA pB aB pzB pA pB x e Ωi Ro T * / 1 pzB pA pB x - (2^*^* :

K0A e T ΔGA Ro T * / -^:

K0B e T ΔGB Ro T * / -^:

Equilibrium
Constants

pzB pA pB KA pzB pA pB aA 2 pzB pzA pA - (* (2^* pA / :

pzB pA pB KB pzB pA pB aB 2 pzB pB - (* (2^* pB / :

Given

x Target pA pB 12 mat x 1 el x 2 el 12 mat : pzB pA pB KA K0A - pzB pA pB KB K0B - 21 mat 21 line : Jx x Target x 12 range el vectorize Jacob : x J Jx eval : 31 line Target try

Solve

ε 1012 -^: pzB Guess f sol Guess 0 ε Target J al_nleqsolve : sol Target normi ε sqrt < sol 00 stack if 21 line : 21 line Error with f try

Guess 105 -^105 -^21 mat :

pA pB 21 mat pzB Guess f : 150.4799 1.5199 21 mat

Output

pA pB 21 mat Target 3.6319 1015 -^* 8.2545 1013 -^* - 21 mat

pzpt 152

pzB pzA pA pzB pzA pA - xv pzB pB pzB pB - pzB pA pB x 24 mat 150.48 150.4799 0.0001 0.01 1.52 1.5199 0.0001 0.5045 24 mat

k IP MTX 5 k el MTX 5 k 1 - el - MTX 6 k el MTX 6 k 1 - el - / MTX 5 k 1 - el MTX 5 k 2 - el - MTX 6 k 1 - el MTX 6 k 2 - el - / < :

Program

N 100 :

ko 0 :

Guess pA pB 21 mat :

Guess 150.4799 1.5199 21 mat

Start Guess :

Filename

FLNM Sys var2str P var2str_T T0K - var2str_ϕtl var2str_ϕpt var2str concat :

FLNM C:\Temp\ FLNM concat :

FLNM C:\Temp\AB_50_800_12500_50

dx 19 range pz 1 el ϕpt ϕtl / P PC / * 1 dx N / - (* : pz 2 el ϕpt ϕtl / P PC / * dx N / * : dx 2 > Guess MTX 4 dx 1 - el 100 / MTX 5 dx 1 - el 1000 / 21 mat : Guess Start : if Mp pz 2 el Guess f : Mp Guess : try MTX 1 dx el dx : MTX 2 dx el pz 1 el : MTX 3 dx el pz 2 el : MTX 4 dx el Mp 1 el : MTX 5 dx el Mp 2 el : MTX 6 dx el pz 2 el pz 1 el pz 2 el + / : MTX 7 dx el pz 1 el Mp 1 el - : MTX 8 dx el pz 2 el Mp 2 el - : MTX 9 dx el pz 2 el Mp 1 el Mp 2 el x : dxn 12 range Mp dxn el 0 < MTX 10 dx el Negative : continue if for dxn 12 range pz dxn el Mp dxn el - 0 < MTX 11 dx el Negative : MTX 11 dx el continue : if for ko 0 ≡ (dx 2 > (& (dx IP & ko dx 2 - : continue if MTX FLNM exportData.CSV 171 line for

MTX 4 el MTX 5 el augment MTX ko el MTX ko el o augment 2 1 sys

Plot

Display MTX

MTX # :