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Resolución de ecuaciones diferenciales en descomposición de compuesto, Ejercicios de Química

Un análisis de la reacción de descomposición de un compuesto mediante la resolución de ecuaciones diferenciales numéricas (edn) utilizando el método de ndsolve de mathematica. El documento incluye la definición de las ecuaciones diferenciales, la representación gráfica de las concentraciones de las especies involucradas en la reacción y un módulo interactivo para modificar las constantes de reacción y visualizar el efecto de estas modificaciones en la curva de concentración.

Tipo: Ejercicios

2023/2024

Subido el 20/03/2024

angel-sahid-perez-rodriguez-galicia
angel-sahid-perez-rodriguez-galicia 🇲🇽

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Reactor con reacciones multiples
Condiciones iniciales
In[183]:=
cA0 =10;
cB0 =5;
cC0 =0;
cD0 =0;
cE0 =0;
k1a =0.5;
k2a =0.5;
k3a =0.5;
Solución del sistema de ecuaciones diferenciales.
In[191]:=
sol =
resolvedor diferencial numérico
NDSolve
cA'[t]-k1a *cA[t]*cB[t]-2*k3a *cA[t]2,
cB'[t]-k1a *cA[t]*cB[t],
cC'[t]k1a *cA[t]*cB[t]-k2a *cC[t],
cD'[t]k3a *cA[t]2,
cE'[t]2*k2a *cC[t],
cA[0]cA0, cB[0]cB0, cC[0]cC0, cD[0]cD0, cE[0]cE0,
{cA, cB, cC, cD, cE},{t, 0, 5};
In[192]:=
representación gráfica
Plot[cB[t] /. sol, {t, 0, 5},
rango de rep
PlotRange
todo
All]
Out[192]=
12345
1.5
2.0
2.5
3.0
3.5
4.0
4.5
5.0
Printed by Wolfram Mathematica Student Edition
pf3
pf4
pf5
pf8

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Reactor con reacciones multiples

Condiciones iniciales

I n [ 1 8 3 ] : =

cA0 = 10;

cB0 = 5;

cC0 = 0;

cD0 = 0;

cE0 = 0;

k1a = 0.5;

k2a = 0.5;

k3a = 0.5;

Solución del sistema de ecuaciones diferenciales.

I n [ 1 9 1 ] : =

sol =

resolvedor diferencial numérico

NDSolve

cA '[t]  - k1a * cA[t] * cB[t] - 2 * k3a * cA[t] 2 ,

cB '[t]  - k1a * cA[t] * cB[t],

cC '[t]  k1a * cA[t] * cB[t] - k2a * cC[t],

cD '[t]  k3a * cA[t] 2 ,

cE '[t]  2 * k2a * cC[t],

cA[ 0 ]  cA0, cB[ 0 ]  cB0, cC[ 0 ]  cC0, cD[ 0 ]  cD0, cE[ 0 ]  cE0,

{cA, cB, cC, cD, cE}, {t, 0, 5};

I n [ 1 9 2 ] : =

representación gráfica

Plot[cB[t] /. sol, {t, 0, 5},

rango de rep⋯

PlotRange 

todo

All]

O u t [ 1 9 2 ] =

1.5^1 2 3 4

I n [ 1 9 3 ] : =

I n [ 1 9 4 ] : =

representación gráfica

Plot[{cA[t] /. sol, cB[t] /. sol, cC[t] /. sol, cD[t] /. sol, cE[t] /. sol},

{t, 0, 5},

tema de representación

PlotTheme  "Scientific",

rango de rep⋯

PlotRange 

todo

All]

O u t [ 1 9 4 ] =

0 1 2 3 4 5

0

2

4

6

8

10

manipula

Manipulate

módulo

Module {cA0, cB0, sol, label, p1, p2, p3, p4, p5}, cA0 = 10; cB0 = 5;

sol =

resolvedor diferencial numérico

NDSolve

cA '[t]  - k1 * cA[t] * cB[t] - 2 * k3 * cA[t] 2 ,

cB '[t]  - k1 * cA[t] * cB[t],

cC '[t]  k1 * cA[t] * cB[t] - k2 * cC[t],

cD '[t]  k3 * cA[t] 2 ,

cE '[t]  2 * ka * cC[t],

cA[ 0 ]  cA0, cB[ 0 ]  cB0, cC[ 0 ]  cC0, cD[ 0 ]  cD0, cE[ 0 ]  cE0,

{cA, cB, cC, cD, cE}, {t, 0, 5};

p1 =

mue⋯

Show[

representación gráfica

Plot[cA[t] /. sol {t, 0, 5},

estilo de repre⋯

PlotStyle  {

grueso

Thick,

púrpura

Purple},

rango de representación

PlotRange  {{0, 5}, {0, 10}}]];

p2 =

mue⋯

Show[

representación gráfica

Plot[cB[t] /. sol {t, 0, 5},

estilo de repre⋯

PlotStyle  {

grueso

Thick,

púrpura

Purple},

rango de representación

PlotRange  {{0, 5}, {0, 10}}]];

p3 =

mue⋯

Show[

representación gráfica

Plot[cC[t] /. sol {t, 0, 5},

estilo de repre⋯

PlotStyle  {

grueso

Thick,

púrpura

Purple},

rango de representación

PlotRange  {{0, 5}, {0, 10}}]];

p4 =

mue⋯

Show[

representación gráfica

Plot[cD[t] /. sol {t, 0, 5},

O u t [ 1 9 5 ] =

CurlyDoubleQuote [ Compuesto ] (^1) → CurlyDoubleQuote [ A ] 2 → CurlyDoubleQuote [ B ] 3 → CurlyDoubleQuote [ A ] 4 → CurlyDoubleQuote [ B ] 5 → CurlyDoubleQuote [ A ] 6 → CurlyDoubleQuote

CurlyDoubleQuote [ Constantes de reaccion ]

PlotLabel Show[Switch[ 6 → CurlyDoubleQuote[all], 1, p1$14805, 2, p2$14805, 3, p3$14805, 4,

Frame → True, FrameTicks → True, FrameLabel → {CurlyDoubleQuote[time], CurlyDoubleQuote[moles

AspectRatio → Full, PlotRange → {None, Scaled[0.03]}] → CurlyDoubleQuote[A + B] CurlyDoubleQuote

CurlyDoubleQuote

CurlyDoubleQuote[c]

CurlyDoubleQuote [ k ] (^2)

CurlyDoubleQuote

NDSolve: Encountered non - numerical value for a derivative at t == 0.`.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

Show: Plot is not a type of graphics.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

Show: Plot is not a type of graphics.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

General: Further output of Plot::pllim will be suppressed during this calculation.

Show: Plot is not a type of graphics.

General: Further output of Show::gtype will be suppressed during this calculation.

Show: "Could not combine the graphics objects in ! \ ( \ * RowBox [{ "Show", " [ ", RowBox [{ RowBox [{ "Show", " [ ",

RowBox [{ "Plot", " [ ", RowBox [{ RowBox [{ RowBox [{ "cA", " [ ", "\bt", " ] " }] , " / .", "", RowBox [{ "sol$14085", " ", RowBox [{ " { ", RowBox [{ "t", ",", "0", ",", "5" }] , " } " }]}]}] , ",", RowBox [{ "PlotStyle", " → ", RowBox [{ " { ", RowBox [{ "Thick", ",", "Purple" }] , " } " }]}] , ",", RowBox [{ "PlotRange", " →", RowBox [{ " { ", RowBox [{ RowBox [{ " { ", RowBox [{ "0", ",", "5" }] , " } " }] , ",", RowBox [{ " { ", RowBox [{ "0", ",", "10" }] , " } " }]}] , " } " }]}]}] , " ] " }] , " ] " }] , ",", RowBox [{ "Show", " [ ", RowBox [{ "Plot", " [ ", RowBox [{ RowBox [{ RowBox [{ "cB", " [ ", "\bt", " ] " }] , " / .", "", RowBox [{ "sol$14085", " ", RowBox [{ " { ", RowBox [{ "t", ",", "0", ",", "5" }] , " } " }]}]}] , ",", RowBox [{ "PlotStyle", " → ", RowBox [{ " { ", RowBox [{ "Thick", ",", "Purple" }] , " } " }]}] , ",", RowBox [{ "PlotRange", " →", RowBox [{ " { ", RowBox [{ RowBox [{ " { ", RowBox [{ "0", ",", "5" }] , " } " }] , ",", RowBox [{ " { ", RowBox [{ "0", ",", "10" }] , " } " }]}] , " } " }]}]}] , " ] " }] , " ] " }] , ",", RowBox [{ "Show", " [ ", RowBox [{ "Plot", " [ ", RowBox [{ RowBox [{ RowBox [{ "cC", " [ ", "\bt", " ] " }] , " / .", "", RowBox [{ "sol$14085", " ", RowBox [{ " { ", RowBox [{ "t", ",", "0", ",", "5" }] , " } " }]}]}] , ",", RowBox [{ "PlotStyle", " → ", RowBox [{ " { ", RowBox [{ "Thick", ",", "Purple" }] , " } " }]}] , ",", RowBox [{ "PlotRange", " →", RowBox [{ " { ", RowBox [{ RowBox [{ " { ", RowBox [{ "0", ",", "5" }] , " } " }] , ",", RowBox [{ " { ", RowBox [{ "0", ",", "10" }] , " } " }]}] , " } " }]}]}] , " ] " }] , " ] " }] , ",", RowBox [{ "Show", " [ ", RowBox [{ "Plot", " [ ", RowBox [{ RowBox [{ RowBox [{ "cD", " [ ", "\bt", " ] " }] , " / .", "", RowBox [{ "sol$14085", " ", RowBox [{ " { ", RowBox [{ "t", ",", "0", ",", "5" }] , " } " }]}]}] , ",", RowBox [{ "PlotStyle", " → ", RowBox [{ " { ", RowBox [{ "Thick", ",", "Purple" }] , " } " }]}] , ",", RowBox [{ "PlotRange", " →", RowBox [{ " { ", RowBox [{ RowBox [{ " { ", RowBox [{ "0", ",", "5" }] , " } " }] , ",", RowBox [{ " { ", RowBox [{ "0", ",", "10" }] , " } " }]}] , " } " }]}]}] , " ] " }] , " ] " }] , ",", RowBox [{ "Show", " [ ", RowBox [{ "Plot", " [ ", RowBox [{ RowBox [{ RowBox [{ "cE", " [ ", "\bt", " ] " }] , " / .", "", RowBox [{ "sol$14085", " ", RowBox [{ " { ", RowBox [{ "t", ",", "0", ",", "5" }] , " } " }]}]}] , ",", RowBox [{ "PlotStyle", " → ", RowBox [{ " { ", RowBox [{ "Thick", ",", "Purple" }] , " } " }]}] , ",", RowBox [{ "PlotRange", " →", RowBox [{ " { ", RowBox [{ RowBox [{ " { ", RowBox [{ "0", ",", "5" }] , " } " }] , ",", RowBox [{ " { ", RowBox [{ "0", ",", "10" }] , " } " }]}] , " } " }]}]}] , " ] " }] , " ] " }]}] , " ] " }] \ ) ."

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

Show: Plot is not a type of graphics.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

Show: Plot is not a type of graphics.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

General: Further output of Plot::pllim will be suppressed during this calculation.

Show: Plot is not a type of graphics.

General: Further output of Show::gtype will be suppressed during this calculation.

Show: Could not combine the graphics objects in

Show  Switch  2 → CurlyDoubleQuote [ B ] , 1, p1$14574, 2, p2$14574, 3, p3$14574, 4, p4$14574, 5,  3  , Frame → True, FrameTicks → True, FrameLabel → { CurlyDoubleQuote [ time ] , CurlyDoubleQuote [ moles of species ]} , LabelStyle → { 17, } , ImageSize → { 600, 400 } , AspectRatio → Full, PlotRange → { None, Scaled [ 0.03 ]}.

NDSolve: Encountered non - numerical value for a derivative at t == 0.`.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

Show: Plot is not a type of graphics.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

Show: Plot is not a type of graphics.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

General: Further output of Plot::pllim will be suppressed during this calculation.

Show: Plot is not a type of graphics.

General: Further output of Show::gtype will be suppressed during this calculation.

Show: Could not combine the graphics objects in

Show  Switch  3 → CurlyDoubleQuote [ A ] , 1, p1$14651, 2, p2$14651, 3, p3$14651, 4, p4$14651, 5,  3  , Frame → True, FrameTicks → True, FrameLabel → { CurlyDoubleQuote [ time ] , CurlyDoubleQuote [ moles of species ]} , LabelStyle → { 17, } , ImageSize → { 600, 400 } , AspectRatio → Full, PlotRange → { None, Scaled [ 0.03 ]}.

NDSolve: Encountered non - numerical value for a derivative at t == 0.`.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

Show: Plot is not a type of graphics.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

Show: Plot is not a type of graphics.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

General: Further output of Plot::pllim will be suppressed during this calculation.

Show: Plot is not a type of graphics.

General: Further output of Show::gtype will be suppressed during this calculation.

Show: Could not combine the graphics objects in

Show  Switch  4 → CurlyDoubleQuote [ B ] , 1, p1$14728, 2, p2$14728, 3, p3$14728, 4, p4$14728, 5,  3  , Frame → True, FrameTicks → True, FrameLabel → { CurlyDoubleQuote [ time ] , CurlyDoubleQuote [ moles of species ]} , LabelStyle → { 17, } , ImageSize → { 600, 400 } , AspectRatio → Full, PlotRange → { None, Scaled [ 0.03 ]}.

NDSolve: Encountered non - numerical value for a derivative at t == 0.`.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

Show: Plot is not a type of graphics.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

Show: Plot is not a type of graphics.

Plot: Range specification PlotStyle → { Thick, Purple } is not of the form { x, xmin, xmax }.

General: Further output of Plot::pllim will be suppressed during this calculation.

Show: Plot is not a type of graphics.

General: Further output of Show::gtype will be suppressed during this calculation.

Show: Could not combine the graphics objects in

Show  Switch  6 → CurlyDoubleQuote [ all ] , 1, p1$14805, 2, p2$14805, 3, p3$14805, 4, p4$14805, 5,  3  , Frame → True, FrameTicks → True, FrameLabel → { CurlyDoubleQuote [ time ] , CurlyDoubleQuote [ moles of species ]} , LabelStyle → { 17, } , ImageSize → { 600, 400 } , AspectRatio → Full, PlotRange → { None, Scaled [ 0.03 ]}.