<simulation>
<header>
<title lang="french">Réaction irréversible simple</title>
<title lang="english">Nonreversible reaction</title>
<title lang="spanish">Reacción irreversible sencilla</title>
<author>André Pauss, Stéphane Mottelet, Guillaume Barbaud</author>
<date>September 1st, 2005</date>
<keywords>simulation,scilab,xml</keywords>
<keywords lang="spanish">Simulación, scilab, xml</keywords>
<image href="Nonreversible_reaction.gif" />
</header>
<notes lang="french">
<p>Cette simulation permet de visualiser l'évolution des concentrations
des réactifs et des produits pour une réaction non réversible. Les courbes
permettant de vérifier l'ordre 1 ou 2 par rapport au constituant A ne sont
valides que pour un ordre, une stoechiométrie et une concentration nuls
pour B.</p>
</notes>
<notes lang="english">
<p>This simulation allows to examine the evolution of the concentrations
of reactants and products in a non-reversible reaction.The curves that
allow to check the order 1 or 2 for reactant A are only valid when the
order, stoechiometry, and concentration of reactant B are fisrt set to
zero.</p>
</notes>
<notes lang="spanish">
<p>Esta simulación permite visualizar la evolución de las concentraciones de los reactivos y productos para una reacción irreversible. Las curvas que permiten comprobar el orden 1 o 2 respecto al constituyente A son validas solamente para un orden, una estoiquiometria y una concentración iguales a 0 para B..</p>
</notes>
<parameters><section>
<title lang="french">Paramètres des constituants A et B</title>
<title lang="english">Parameters of reactants A and B</title>
<title lang="spanish">Parámetros de constituyentes A y B</title>
<subsection>
<scalar label="nuA" scale="1" state="normal"><name lang="french">Coefficient stoechiométrique de A</name><name lang="english">Stoechiometric coefficient of A</name><name lang="spanish">Coeficiente estoiquiometro de A</name><value>1</value></scalar>
<scalar increment="1" label="betaA" max="2" min="1" scale="1" state="normal"><name lang="french">Ordre partiel de A (1 ou 2)</name><name lang="english">Kinetic order of A (0, 1 or 2)</name><name lang="spanish">Orden parcial de 1 (1 o 2)</name><value>1</value></scalar>
</subsection>
<subsection>
<scalar label="nuB" scale="1" state="normal"><name lang="french">Coefficient stoechiométrique de B</name><name lang="english">Stoechiometric coefficient of B</name><name lang="spanish">Coeficiente estoiquiometro de B</name><notes lang="french">
<p>Si vous voulez simuler une équation simple avec un seul réactif
(A donnant R et S), attribuez au réactif B un coefficient
stoechiométrique, un ordre partiel ET une concentration nulle.</p>
</notes><notes lang="english">
<p>If you want simulate one reaction with a single reactant (A
producing products R and S), please set the stoechiometric
coefficient, the kinetic order, AND the initial concentration of B
to zero.</p>
</notes><notes lang="spanish">
<p>Si usted desea simular una ecuación sencilla con uno solo reactivo (A dando R y S), de al reactivo B un coeficiente estoiquiometro, un orden parcial Y una concentración igual a 0.
</p>
</notes><value>1</value></scalar>
<scalar increment="1" label="betaB" max="2" min="0" scale="1" state="normal"><name lang="french">Ordre partiel de B (0,1 ou 2)</name><name lang="english">Kinetic order of B (0, 1 or 2)</name><name lang="spanish">Orden parcial de B (0, 1 o 2)</name><notes lang="french">
<p>Si vous voulez simuler une équation simple avec un seul réactif
(A donnant R et S), attribuez au réactif B un coefficient
stoechiométrique, un ordre partiel ET une concentration nulle.</p>
</notes><notes lang="english">
<p>If you want simulate one reaction with a single reactant (A
producing products R and S), please set the stoechiometric
coefficient, the kinetic order, AND the initial concentration of B
to zero.</p>
</notes><notes lang="spanish">
<p>Si usted desea simular una ecuación sencilla con uno solo reactivo (A dando R y S), de al reactivo B un coeficiente estoiquiometro, un orden parcial Y una concentración igual a 0.</p>
</notes><value>1</value></scalar>
</subsection>
</section><section>
<title lang="french">Paramètres des constituants R et S</title>
<title lang="english">Parameters of products R and S</title>
<title lang="spanish">Parámetros de los constituyentes R y S</title>
<subsection>
<scalar label="nuR" scale="1" state="normal"><name lang="french">Coefficient stoechiométrique de R</name><name lang="english">Stoechiometric coefficient of R</name><name lang="spanish">Coeficiente estoiquiometro de R </name><value>1</value></scalar>
</subsection>
<subsection>
<scalar label="nuS" scale="1" state="normal"><name lang="french">Coefficient stoechiométrique de S</name><name lang="english">Stoechiometric coefficient of S</name><name lang="spanish">Coeficiente estoiquiometro de S</name><value>1</value></scalar>
</subsection>
</section><section>
<title lang="french">Concentration initiale des constituants</title>
<title lang="english">Initial concentration of components</title>
<title lang="spanish">Concentración inicial de los constituyentes</title>
<subsection>
<scalar increment="0.1" label="cA0" max="1" min="0" scale="1" state="normal" unit="mol / L"><name lang="french">Concentration initiale en A (mol/L)</name><name lang="english">Initial concentration of A (mol/L)</name><name lang="spanish">Concentración inicial de A (mol/L)</name><value>1</value></scalar>
<scalar increment="0.1" label="cB0" max="1" min="0" scale="1" state="normal" unit="mol / L"><name lang="french">Concentration initiale en B (mol/L)</name><name lang="english">Initial concentration of B (mol/L)</name><name lang="spanish">Concentración inicial de B (mol/L)</name><notes lang="french">
<p>Si vous voulez simuler une équation simple avec un seul réactif
(A donnant R et S), attribuez au réactif B un coefficient
stoechiométrique, un ordre partiel ET une concentration nulle.</p>
</notes><notes lang="english">
<p>If you want simulate one reaction with a single reactant (A
producing products R and S), please set the stoechiometric
coefficient, the kinetic order, AND the initial concentration of B
to zero.</p>
</notes><notes lang="spanish">
<p>Si usted desea simular una ecuación sencilla con uno solo reactivo (A dando R y S), de al reactivo B un coeficiente estoiquiometro, un orden parcial Y una concentración igual a 0.</p>
</notes><value>0.8</value></scalar>
</subsection>
<subsection>
<scalar increment="0.1" label="cR0" max="1" min="0" scale="1" state="normal" unit="mol / L"><name lang="french">Concentration initiale en R (mol/L)</name><name lang="english">Initial concentration of R (mol/L)</name><name lang="spanish">Concentración inicial de R (mol/L)</name><value>0.1</value></scalar>
<scalar increment="0.1" label="cS0" max="1" min="0" scale="1" state="normal" unit="mol / L"><name lang="french">Concentration initiale en S (mol/L)</name><name lang="english">Initial concentration of S (mol/L)</name><name lang="spanish">Concentración inicial de S (mol/L)</name><value>0</value></scalar>
</subsection>
</section><section>
<title lang="french">Constante de vitesse</title>
<title lang="english">Rate constant</title>
<title lang="spanish">Constante de velocidad</title>
<scalar increment="1" label="Ea1" max="100" min="1" scale="1" state="normal" unit="kJ / mol"><name lang="french">Energie d'activation (kJ / mol)</name><name lang="english">Activation energy (kJ / mol)</name><name lang="spanish">Energía de activación (kJ / mol)</name><value>50</value></scalar>
<scalar label="k01" scale="1" state="normal"><name lang="french">Facteur préexponentiel ko</name><name lang="english">ko factor</name><name lang="spanish">Factor pre exponencial ko</name><value>2E9</value></scalar>
</section><section>
<title lang="french">Température et conditions de simulation</title>
<title lang="english">Temperature and simulation parameters</title>
<title lang="spanish">Temperatura y condiciones de simulación</title>
<scalar label="T" scale="1" state="normal" unit="K"><name lang="french">Température (K)</name><name lang="english">Temperature (K)</name><name lang="spanish">Temperatura (K)</name><value>298</value></scalar>
<scalar increment="1" label="tf" max="20" min="0" scale="1" state="normal" unit=""><name lang="french">Temps final</name><name lang="english">Final time</name><name lang="spanish">Tiempo final</name><value>4</value></scalar>
<scalar increment="50" label="simulation_step" max="1000" min="100" scale="1" state="normal" unit=""><name lang="french">Nombre de pas de simulation</name><name lang="english">Number of simulation steps</name><name lang="spanish">Numero de pasos de simulación</name><value>200</value></scalar>
</section><section>
<title lang="french">Points expérimentaux</title>
<title lang="english">Experimental data</title>
<title lang="spanish">Puntos experimentales</title>
<matrix clear="yes" cols="2" label="user_curve_mat" load="yes" rows="64" save="yes" stripcol="no" striprow="yes" widget="normal">
<name />
<name lang="spanish" />
<col>
<name lang="french">Abscisses</name>
<name lang="english">X-axis data</name>
<name lang="spanish">Coordenadas X</name>
<value>0</value>
</col>
<col>
<name lang="french">Ordonnées</name>
<name lang="english">Y-axis data</name>
<name lang="spanish">Coordenadas Y</name>
<value>0</value>
</col>
</matrix>
</section></parameters>
<compute>
<defdomain1d label="time" unit="s">
<name lang="french">Temps</name>
<name lang="english">Time</name>
<name lang="spanish">Tiempo</name>
<interval discretization="linear" steps="simulation_step">
<initialvalue>0</initialvalue>
<finalvalue>tf</finalvalue>
</interval>
</defdomain1d>
<ode label="chemCyn1">
<refdomain1d ref="time" />
<states>
<variable label="k1">k01*exp(-Ea1*1000/T/8.3144)</variable>
<state label="cA" size="1" unit="mol/l">
<name lang="french">Concentration de A</name>
<name lang="english">Concentration of A</name>
<name lang="spanish">Concentración de A</name>
<derivative>-nuA*k1*cA^betaA*cB^betaB</derivative>
<initialcondition>cA0</initialcondition>
</state>
<state label="cB" size="1" unit="mol/l">
<name lang="french">Concentration de B</name>
<name lang="english">Concentration of B</name>
<name lang="spanish">Concentración de B</name>
<derivative>-nuB*k1*cA^betaA*cB^betaB</derivative>
<initialcondition>cB0</initialcondition>
</state>
<state label="cR" size="1" unit="mol/l">
<name lang="french">Concentration de R</name>
<name lang="english">Concentration of R</name>
<name lang="spanish">Concentración de R</name>
<derivative>nuR*k1*cA^betaA*cB^betaB</derivative>
<initialcondition>cR0</initialcondition>
</state>
<state label="cS" size="1" unit="mol/l">
<name lang="french">Concentration de S</name>
<name lang="english">Concentration of S</name>
<name lang="spanish">Concentración de S</name>
<derivative>nuS*k1*cA^betaA*cB^betaB</derivative>
<initialcondition>cS0</initialcondition>
</state>
</states>
</ode>
</compute>
<graphs>
<parametriccurve2d label="order1">
<name lang="french">Intégration d'un ordre 1 pour A</name>
<name lang="english">Integration curve for order 1 kinetic for A</name>
<name lang="spanish">Integración de un orden 1 para A</name>
<x1>
<name lang="french">Temps (s)</name>
<name lang="english">Time (s)</name>
<name lang="spanish">Tiempo (s)</name>
<value>time</value>
</x1>
<x2>
<name lang="french">- ln (CA)</name>
<name lang="english">- ln (CA)</name>
<name lang="spanish">- ln( CA)</name>
<value>-(log(cA))</value>
</x2>
</parametriccurve2d>
<parametriccurve2d label="order2">
<name lang="french">Intégration d'un ordre 2 pour A</name>
<name lang="english">Integration curve for order 2 kinetic for A</name>
<name lang="spanish">Integración de un orden 2 para A</name>
<x1>
<name lang="french">Temps (s)</name>
<name lang="english">Time (s)</name>
<name lang="spanish">Tiempo (s)</name>
<value>time</value>
</x1>
<x2>
<name lang="french">1/CA</name>
<name lang="english">1/CA</name>
<name lang="spanish">1/CA</name>
<value>1../cA</value>
</x2>
</parametriccurve2d>
<parametriccurve2d label="user_curve">
<name lang="french">Points expérimentaux</name>
<name lang="english">Experimental data</name>
<name lang="spanish">Puntos experimentales</name>
<x1>
<name />
<name lang="spanish" />
<value>user_curve_mat(:,1)</value>
</x1>
<x2>
<name />
<name lang="spanish" />
<value>user_curve_mat(:,2)</value>
</x2>
</parametriccurve2d>
</graphs>
<display>
<window splitx="2" splity="2">
<title lang="french">Résultats</title>
<title lang="english">Results</title>
<title lang="spanish">Resultados</title>
<axis2d colorbar="off" iso="no" position="left" type="cartesian" xmax="tf" xmin="0" ymax="cA0+cB0+cR0+cS0" ymin="0">
<drawcurve2d color="red" ref="cA" thickness="1" />
<drawcurve2d color="green" ref="cB" thickness="1" />
<drawcurve2d color="blue" ref="cR" thickness="1" />
<drawcurve2d color="black" ref="cS" thickness="1" />
<drawcurve2d color="auto" linetype="solid" marker="plus" ref="user_curve" thickness="1" />
</axis2d>
<axis2d>
<drawcurve2d ref="order1" />
</axis2d>
<axis2d>
<drawcurve2d ref="order2" />
</axis2d>
</window>
</display>
<save>
<file format="csv" href="essai.csv" labels="nuA nuB nuR nuS betaA betaB Ea1 k01 T time cA cB cR cS" />
</save>
</simulation>