catcycle.xmds

<?xml version="1.0"?>
<simulation>
  
<!-- $Id: catcycle_body.part 999 2004-08-03 05:42:47Z cochrane $ -->

<!--  Copyright (C) 2000-2004                                           -->
<!--                                                                    -->
<!--  Code contributed by Greg Collecutt, Joseph Hope and Paul Cochrane -->
<!--                                                                    -->
<!--  This file is part of xmds.                                        -->
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<!--  This program is free software; you can redistribute it and/or     -->
<!--  modify it under the terms of the GNU General Public License       -->
<!--  as published by the Free Software Foundation; either version 2    -->
<!--  of the License, or (at your option) any later version.            -->
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<!--  This program is distributed in the hope that it will be useful,   -->
<!--  but WITHOUT ANY WARRANTY; without even the implied warranty of    -->
<!--  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the     -->
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<!--  You should have received a copy of the GNU General Public License -->
<!--  along with this program; if not, write to the Free Software       -->
<!--  Foundation, Inc., 59 Temple Place - Suite 330, Boston,            -->
<!--  MA  02111-1307, USA.                                              -->

  <name> catcycle </name>      <!-- the name of the simulation -->
  
  <author> Paul Cochrane </author>  <!-- the author of the simulation -->
  <description>
    <!-- a description of what the simulation is supposed to do -->
    An example of a catalytic cycle of reactions.  
    Adapted for xmds from "Mathematica computer programs for physical
    chemistry", William H. Cropper, Springer Verlag (1998)
    Reactions are:
      A + X -> R + Y
      B + Y -> S + X
    where the intermediates X and Y are catalysts, so the reaction
    catalysed is 
      A + B -> R + S
    Equations are:
      d[A]_dt = -k1[A][X]
      d[B]_dt = k2[B][Y]
      d[X]_dt = -k1[A][X] + k2[B][Y]
      d[Y]_dt = k1[A][X] - k2[B][Y]
  </description>
  
  <!-- Global system parameters and functionality -->
  <prop_dim> t </prop_dim>    <!-- name of main propagation dim -->
  
  <error_check> yes </error_check>   <!-- defaults to yes -->
  <use_wisdom> yes </use_wisdom>     <!-- defaults to no -->
  <benchmark> yes </benchmark>       <!-- defaults to no -->
  <use_prefs> yes </use_prefs>       <!-- defaults to yes -->
  
  <!-- Global variables for the simulation -->
  <globals>
  <![CDATA[
    // rate constants (in L/mol/s)
    const double k1 = 0.1;
    const double k2 = 1.0;
    // initial concentrations (in mol/L)
    const double Ao = 0.1;
    const double Bo = 0.1;
    const double Xo = 0.05;
    const double Yo = 0.1;
  ]]>
  </globals>
  
  <!-- Field to be integrated over -->
  <field>
    <name> main </name>
    <samples> 1 </samples>       <!-- sample 1st point of dim? -->
    
    <vector>
      <name> main </name>
      <type> double </type>           <!-- data type of vector -->
      <components> A B X Y </components>       <!-- names of components -->
      <![CDATA[
        A = Ao;
	B = Bo;
	X = Xo;
	Y = Yo;
      ]]>
    </vector>
  </field>
  
  <!-- The sequence of integrations to perform -->
  <sequence>
    <integrate>
      <algorithm> RK4IP </algorithm> <!-- RK4EX, RK4IP, SIEX, SIIP -->
      <interval> 1000 </interval>   <!-- how far in main dim? -->
      <lattice> 100000 </lattice>     <!-- no. points in main dim -->
      <samples> 1000 </samples> <!-- no. pts in output moment group -->
      <![CDATA[
        dA_dt = -k1*A*X;
        dB_dt = -k2*B*Y;
        dX_dt = -k1*A*X + k2*B*Y;
        dY_dt = k1*A*X - k2*B*Y;
      ]]>
    </integrate>
  </sequence>
  
  <!-- The output to generate -->
  <output format="ascii">
    <group>
      <sampling>
        <moments> Aout Bout Xout Yout </moments>           <!-- names of moments -->
        <![CDATA[
          Aout = A;
	  Bout = B;
	  Xout = X;
	  Yout = Y;
        ]]>
      </sampling>
    </group>
  </output>
  
</simulation>