<simulation>
<header>
<title lang="french">Simulation de titrage de monoacides</title>
<title lang="english">Simulation of a single acid titration</title>
<title lang="german">Simulation einer Monosäurentitration</title>
<title lang="spanish">Simulación de titulación de mono ácidos</title>
<author>Pauss André, Guillot Ivan, Mottelet Stéphane, Barbaud Guillaume</author>
<date>August 24th, 2005</date>
<keywords>simulation,scilab,xml</keywords>
<keywords lang="german">Simulation, Scilab, Xml</keywords>
<keywords lang="spanish">Simulación, Scilab, Xml</keywords>
</header>
<notes lang="french">
<p>Cette simulation permet de simuler le titrage d'un monacide
(sélectionné les 5 acides caractéristiques proposés), par de l'hydoxyde de
sodium ou de l'hydoxyde d'ammonium. Le pH, ainsi que les formes ionisées
et non-ionisées de l'acide sont portés en graphique en fonction de la
concentration en titrant introduite dans le milieu. Il n' a pas de calcul
de dilution, on suppose que le titrant est introduit concentré, sans
modifier le volume du milieu.</p>
</notes>
<notes lang="english">
<p>This simulation allows to simulate the titration of a single acid
analyte (chosen among 5 characteristic acids), by sodium hydroxide or
ammonium hydroxide as a titrant. The pH, as well as the fractions of
ionized and unionized form of the acid are plotted against the titrant
concentration. It is assumed that the titrant is higlly concentrated and
that the volume does not vary during the operation.</p>
</notes>
<notes lang="german">
<p>Diese Simulation ermöglicht die Titration einer Monosäure (gewählt aus einer Auswahl von 5 charakteristischen Säuren) durch Natriumhydroxid oder Ammoniumhydroxid zu simulieren. Der pH-Wert sowie die ionisierten und nicht-ionisierten Formen der Säure werden Graphisch dargestellt, Funktion von der Konzentration des Titranten. Es wird angenommen dass der Titrant unerdünnt ist, und das das Volumen während der Titration konstant bleibt.</p>
</notes>
<notes lang="spanish">
<p>Esta simulación permite simular la titulación de un mono ácido (seleccionado entre 5 ácidos característicos) por el hidróxido de sodio o el hidróxido de amonio. El pH, y también las formas ionizadas y no-ionizadas del acido, están expuestos en un grafo en función de la concentración del titulante introducida en el medio. No hay calculo de dilución, suponemos que el titulante està introducido concentrado, sin modificar el volumen del medio.</p> </notes>
<parameters><section>
<title lang="french">Choix de l'espèce à titrer</title>
<title lang="english">Choice of the analyte</title>
<title lang="german">Auswahl der titrierten Form</title>
<title lang="spanish">Elección de la especie a titular</title>
<database label="analyte">
<scalar increment="0.1" label="pKa_analyte" max="20" min="-10">
<name lang="french">pKa</name>
<name lang="english">pKa</name>
<name lang="german">pKs</name>
<name lang="spanish">pKa</name>
<value>4</value></scalar>
<record>
<name lang="french">Acide éthanoique (acide acétique)</name>
<name lang="english">Ethanoic acid (acetic acid)</name>
<name lang="german">Ethansäure (Essigsäure)</name>
<name lang="spanish">Acido etanoico (acido acético)</name>
<scalar-value ref="pKa_analyte">4.756</scalar-value>
</record>
<record>
<name lang="french">Acide dichloroéthanoique</name>
<name lang="english">Dichloroethanoic acid</name>
<name lang="german">Dichlorethansäure</name>
<name lang="spanish">Acido di cloroetanoico</name>
<scalar-value ref="pKa_analyte">1.29</scalar-value>
</record>
<record>
<name lang="french">Acide méthanoique</name>
<name lang="english">Methanoic acid</name>
<name lang="german">Methansäure</name>
<name lang="spanish">Acido metanoico</name>
<scalar-value ref="pKa_analyte">3.74</scalar-value>
</record>
<record>
<name lang="french">Acide salicylique</name>
<name lang="english">Salicylic acid</name>
<name lang="german">Salicylsäure</name>
<name lang="spanish">Acido salicílico</name>
<scalar-value ref="pKa_analyte">2.75</scalar-value>
</record>
<record>
<name lang="french">Acide chlorhydrique</name>
<name lang="english">Hydrochloric acid</name>
<name lang="german">Salzsäure</name>
<name lang="spanish">Acido clorhídrico</name>
<scalar-value ref="pKa_analyte">-7</scalar-value>
</record>
</database>
</section><section>
<title lang="french">Choix du titrant</title>
<title lang="english">Choice of the titrant</title>
<title lang="german">Auswahl des Titranten</title>
<title lang="spanish">Elección de la especie que titula</title>
<database label="titrant">
<scalar increment="0.1" label="pKa_titrant" max="14.8" min="0"><name lang="french">pKa</name><name lang="english">pKa</name><name lang="german">pKs</name><name lang="spanish">pKa</name><value>14</value></scalar>
<record>
<name lang="french">Hydroxyde de sodium</name>
<name lang="english">Sodium hydroxide</name>
<name lang="german">Natriumhydroxid</name>
<name lang="spanish">Hidróxido de sodio</name>
<scalar-value ref="pKa_titrant">14.8</scalar-value>
</record>
<record>
<name lang="french">Hydroxyde d'ammonium</name>
<name lang="english">Ammonia hydroxide</name>
<name lang="german">Ammoniumhydroxid</name>
<name lang="spanish">Hidróxido de amonio</name>
<scalar-value ref="pKa_titrant">9.24</scalar-value>
</record>
</database>
</section><section>
<title lang="french">Paramètres du titrage</title>
<title lang="english">Parameters of the titration</title>
<title lang="german">Parameter der Titration</title>
<title lang="spanish">Parámetros de titulación</title>
<scalar increment="0.000001" label="c_analyte" max="1" min="0.000001" state="normal" unit="mol / L"><name lang="french">Concentration de l'espèce à titrer (moll/L)</name><name lang="english">Initial concentration of the analyte
(mol/L)</name><name lang="german">Konzentration der titrierten Form (mol/L)</name><name lang="spanish"> Concentración de la especie a titular (mol/L)</name><value>0.01</value></scalar>
<scalar increment="10" label="simulation_steps" max="1000" min="10" state="normal"><name lang="french">Nombre de valeurs intermédiaires pour le
calcul</name><name lang="english">Number of values for the simulation</name><name lang="german">Anzahl der Zwischenwerte für die Rechnung</name><name lang="spanish">Numero de valores intermediarios</name><value>100</value></scalar>
<scalar increment="0.25" label="end_point_factor" max="3" min="0.25" state="normal"><name lang="french">Facteur multiplicateur pour fixer la concentration
maximale en titrant</name><name lang="english">Multiplying factor to fix the final concentration
of titrant</name><name lang="german">Multiplikationsfaktor um das Endvolumen der Titrationskurven festzulegen</name><name lang="spanish">Factor multiplicador para fijar la concentración máxima de la especie que titula</name><value>1.5</value></scalar>
</section><section>
<title lang="french">Points expérimentaux</title>
<title lang="english">Experimental data</title>
<title lang="german">Versuchspunkte</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="german" />
<name lang="spanish" />
<col>
<name lang="french">Abscisses</name>
<name lang="english">X-axis</name>
<name lang="german">X-Achse</name>
<name lang="spanish">Coordenadas X</name>
<value>0</value>
</col>
<col>
<name lang="french">Ordonnées</name>
<name lang="english">Y-axis</name>
<name lang="german">Y-Achse</name>
<name lang="spanish">Coordenadas Y</name>
<value>0</value>
</col>
</matrix>
</section></parameters>
<compute>
<defdomain1d label="c_titrant">
<name lang="french">Concentration du titrant</name>
<name lang="english">Titrant concentration</name>
<name lang="german">Konzentration des Titranten</name>
<name lang="spanish">Concentración de especie que titula</name>
<interval discretization="linear" steps="simulation_steps">
<initialvalue>0</initialvalue>
<finalvalue>end_point_factor* c_analyte</finalvalue>
</interval>
</defdomain1d>
<implicitfunction label="ph" method="dichotomic">
<refdomain1d ref="c_titrant" />
<unknowns>
<unknown label="pH">
<name>pH</name>
<name lang="english">pH</name>
<name lang="german">pH</name>
<name lang="spanish">pH</name>
<guess>7</guess>
<lowerbound>0</lowerbound>
<upperbound>14</upperbound>
</unknown>
</unknowns>
<equations>
<variable label="Ka_analyte">10^(-pKa_analyte)</variable>
<variable label="Ka_titrant">10^(-pKa_titrant)</variable>
<variable label="H">10.^(-pH)</variable>
<variable label="alpha1_analyte">H./(H + Ka_analyte)</variable>
<variable label="alpha0_analyte">Ka_analyte./(H +
Ka_analyte)</variable>
<variable label="charge_analyte">c_analyte.*alpha0_analyte</variable>
<variable label="alpha1_titrant">H./(H + Ka_titrant)</variable>
<variable label="alpha0_titrant">Ka_titrant./(H +
Ka_titrant)</variable>
<variable label="charge_titrant">c_titrant.*alpha1_titrant</variable>
<equation>H - (1e-14)./H - charge_analyte + charge_titrant</equation>
</equations>
<outputs>
<output label="alpha1">
<name>HA</name>
<name lang="english">HA</name>
<name lang="german">HS</name>
<name lang="spanish">HA</name>
<value>alpha1_analyte</value>
</output>
<output label="alpha0">
<name>A-</name>
<name lang="english">A-</name>
<name lang="german">S-</name>
<name lang="spanish">A-</name>
<value>alpha0_analyte</value>
</output>
</outputs>
</implicitfunction>
</compute>
<graphs>
<parametriccurve2d label="user_curve">
<name lang="french">Points expérimentaux</name>
<name lang="english">Experimental data</name>
<name lang="german">Versuchspunkte</name>
<name lang="spanish">Puntos experimentales</name>
<x1>
<name />
<name lang="german" />
<name lang="spanish" />
<value>user_curve_mat(:,1)</value>
</x1>
<x2>
<name />
<name lang="german" />
<name lang="spanish" />
<value>user_curve_mat(:,2)</value>
</x2>
</parametriccurve2d>
</graphs>
<display>
<window splitx="1" splity="2">
<title lang="french">pH</title>
<title lang="english">pH</title>
<title lang="german">pH</title>
<title lang="spanish">pH</title>
<axis2d colorbar="off" iso="no" position="left" type="cartesian" xmax="end_point_factor*c_analyte" xmin="0" ymax="14" ymin="0" legend="nw">
<drawcurve2d color="blue" ref="pH" thickness="2" />
<drawcurve2d color="red" linetype="none" marker="triangle-up" ref="user_curve" thickness="1" />
</axis2d>
<axis2d colorbar="off" iso="no" position="left" type="cartesian" xmax="end_point_factor*c_analyte" xmin="0" ymax="1" ymin="0">
<drawcurve2d color="red" ref="alpha1" thickness="2" />
<drawcurve2d color="green" ref="alpha0" thickness="2" />
</axis2d>
</window>
</display>
<save>
<file format="csv" href="essai.csv" labels="pKa_analyte c_analyte pKa_titrant c_titrant pH" />
</save>
</simulation>