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&[DATE] &[TIME] - &[FILENAME]

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 :

ε 1012 -^:

Solve

pzB Guess f sol Guess 0 ε Target J al_nleqsolve : sol Target normi ε sqrt < sol 00 stack if 21 line :

Guess 105 -^105 -^21 mat :

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

Output

pA pB 21 mat Target 4.2126 1015 -^* 9.5713 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 :

k 1 N 1 - (range pz 1 el ϕpt ϕtl / 1 k N / - (* : pz 2 el ϕpt ϕtl / k N / * : k 2 > Guess MTX 4 k 1 - el MTX 5 k 1 - el 21 mat : Guess Start : if Mp pz 2 el Guess f : MTX 1 k el k : MTX 2 k el pz 1 el : MTX 3 k el pz 2 el : MTX 4 k el Mp 1 el : MTX 5 k el Mp 2 el : MTX 6 k el pz 2 el pz 1 el pz 2 el + / : MTX 7 k el pz 2 el Mp 1 el Mp 2 el x : n 12 range Mp n el 0 < M8 k el Negative : continue if for n 12 range pz n el Mp n el - 0 < M8 k el Negative : continue if for ko 0 ≡ (k 2 > (& (k IP & ko k 2 - : continue if 141 line for

Mp pzB Guess f : 150.4799 1.5199 21 mat

Mp pzB Start f : 150.4799 1.5199 21 mat

Export

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

FLNM AB_50_800_12500_50

MTX FLNM exportData.CSV 1 ≡

Plot

XX MTX 4 el :

YY MTX 5 el :

XX YY augment XX ko el YY ko el o augment 2 1 sys

Display MTX

MTX

k 1 N 1 - (range pzA ϕpt ϕtl / 1 k N / - (* : pzB ϕpt ϕtl / k N / * : k 2 > Guess M4 k 1 - el M5 k 1 - el 21 mat : Guess Start : if MTX 1 k el k : MTX 2 k el pzA : MTX 3 k el pzB : MTX 4 k el pA : MTX 5 k el pB : MTX 6 k el pzB pzA pzB + / : MTX 7 k el pzB pA pB x : pA 0 < M8 k el Negative : continue if pB 0 < M8 k el "Negative" : continue if pzA pA - 0 < M8 k el Negative : continue if pzB pB - 0 < M8 k el "Negative" : continue if ko 0 ≡ (k 2 > (& (k IP & ko k 2 - : continue if 151 line for

Removed from program

pA pB 21 mat pzB pA pB 21 mat f :