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<title>MCCCS Towhee (fitcoex)</title>
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<div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS Towhee (fitcoex)</font></b></font></div>
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<dt><b>Overview</b>
<ul>
This section explains the fitcoex utility program. This program is designed for use in conjunction with the towhee_vlcc output files in order to
compute the critical temperature and critical density from a sequence of single-component vapour-liquid simulations.
</ul>
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<dt><b>Compiling</b>
<ul>
fitcoex is compiled using the Utility Makefile</b>.
<ul>
<dt>cd /towheebase/Utils</dt>
<dt>make fitcoex</dt>
</ul>
This will create the fitcoex executable which can then be run from the command line.
</ul>
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<dt><b>Features</b>
<ul>
In order to successfully run fitcoex, two sources of input are required. The first is an input file (*.sim), which contains some comment lines, a value
for the critical exponent "beta", the towhee_vlcc data from at least 3 different temperatures, and a special end of file zero line. The second file
(*.exp) is optional and is for transforming experimental data into a similar format as the simulation data for comparison purposes.
An example with the input files and a for plotting the output is provided in the
<a href="../examples/example_manual.html#VLCC_Fit">Examples/VLCC_Fit</a> directory.
</ul>
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<dt><b>File Format for the towhee_vlcc compilation file (*.sim)</b>
<ul>
<dt><b>Line 1</b> comment line (typically has a comment about how the data was generated)</dt>
<dt><b>Line 2</b> comment line (typically says 'beta' to remind the user that the beta value is on the next line</dt>
<dt><b>Line 3</b> beta (double precision). I typically use a value of 0.325 for this variable</dt>
<dt><b>Line 4</b> comment line (typically has a header for the vlcc data)</dt>
<dt><b>Line 5 to 5+n</b> towhee_vlcc data lines (double precision).
You must have at least 3 of these lines at different temperatures in order for the code to compute the critical properties.
</dt>
<dt><b>Line 6+n</b> zero end line. The code only knows it has hit the end of the file when it gets a line that has a zero value for the variables.
7 double precision zeros go on this line.
</dt>
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<dt><b>File Format for the experimental data file (*.exp)</b>
<ul>
There are currently two experimental data file formats implemented into this routine. These files are translated into units of g/ml and output to
several files by fitcoex.
<ul>
<li>Smith and Srivastava: This format is similar to the one used in the reference book
<a href="../references.html#smith_srivastava_1986">Smith and Srivastava 1986</a>.
<dt><b>Line 1</b> comment line</dt>
<dt><b>Line 2</b> molecular weight of the molecule (g/mol)</dt>
<dt><b>Line 3</b> comment line</dt>
<dt><b>Line 4</b> comment line</dt>
<dt><b>Line 5 to 5+n</b> experimental temperature (K), liquid phase molar volume (ml/mol), and vapor phase molar volume (ml/mol).</dt>
</li>
<li>Hensel and Warren: This format is similar to the one used in the reference book
<a href="../references.html#hensel_warren_1999">Hensel and Warren 1999</a>.
<dt><b>Line 1</b> comment line</dt>
<dt><b>Line 2</b> molecular weight of the molecules (g/mol)</dt>
<dt><b>Line 3-4</b> comment lines</dt>
<dt><b>Line 5 to 5+n</b> experimental temperature (C), saturation pressure (bar), liquid density (g/ml), vapor density (g/ml)</dt>
</li>
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<dt><b>Run the code by typing</b>
<ul>
<dt>/towheebase/Utils/fitcoex</dt>
</ul>
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<a href="utility_summary.html">Return to the Utility Summary page</a>
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<i><font size="2">Send comments to:</font></i>
<font size="2"> <a href="mailto:marcus_martin@users.sourceforge.net">Marcus G. Martin</a><br></br>
<i>Last updated:</i><!-- #BeginDate format:Am1 -->June 11, 2009<!-- #EndDate -->
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