Compound Input
**************


Basic Input
===========

In the UNIFAC program, compounds are expected to be input as SMILES
strings, and their ratios are expected as mole fractions.  A summary
of basic compound input is given below:

 
| Flag                                                                                                 | Purpose                                                                                                                                                                                                                                                                                                                          | Example                                                                                                                                                                                                  |
|======================================================================================================|==================================================================================================================================================================================================================================================================================================================================|==========================================================================================================================================================================================================|
| -h                                                                                                   | Produces help message                                                                                                                                                                                                                                                                                                            | $AMSBIN/unifac --help                                                                                                                                                                                    |
 
| -smiles                                                                                              | Input molecule as SMILES sting                                                                                                                                                                                                                                                                                                   | $AMSBIN/unifac -smiles <SMILES1> <SMILES2> ...                                                                                                                                                           |
 
| -frac                                                                                                | Input the mole fractions                                                                                                                                                                                                                                                                                                         | $AMSBIN/unifac -frac <mol fraction 1> <mol fraction 2> ...                                                                                                                                               |
 
| -solute                                                                                              | Specify a molecule as a solute                                                                                                                                                                                                                                                                                                   | $AMSBIN/unifac -smiles CCC -solute -smiles ...                                                                                                                                                           |
 
| -o                                                                                                   | Write output to file                                                                                                                                                                                                                                                                                                             | $AMSBIN/unifac -o <output file> ...                                                                                                                                                                      |
 

Note that the -smiles and -frac flags are only specified one time and
all information ( SMILES strings and mole fractions ) comes after
these flags.  It is assumed that the order of the mole fractions after
the -frac corresponds to the order of the SMILES strings after the
-smiles flag.  A simple example demonstrating an activity coefficient
calculation for a mixture of three compounds is given below:

   $AMSBIN/unifac -smiles CCCCCC CCCO CCCCBr -solute -frac 0.2 0.3 0.5 -t ACTIVITYCOEF

The -solute flag is used to specify which compounds should be treated
as solutes for the PURESOLUBILITY template.  See the PURESOLUBILITY
section for more information.


Physical Property Input
=======================

A number of problem templates require physical property information to
be input.  Physical property information should be input directly
after a compound's SMILES representation.  A list of the physical
property flags and examples of usage are given below:

 
| Flag                                                                                                 | Purpose                                                                                                                                                                                                                                                                                                                          | Example                                                                                                                                                                                                  |
|======================================================================================================|==================================================================================================================================================================================================================================================================================================================================|==========================================================================================================================================================================================================|
| -pvap                                                                                                | Vapor pressure (bar)                                                                                                                                                                                                                                                                                                             | $AMSBIN/unifac -smiles <SMILES> -pvap 0.43 ...                                                                                                                                                           |
 
| -tvap                                                                                                | Temperature (K) corresponding to pvap                                                                                                                                                                                                                                                                                            | $AMSBIN/unifac -smiles <SMILES> -tvap 320.1 ...                                                                                                                                                          |
 
| -antoine                                                                                             | Antoine coefficients for compound                                                                                                                                                                                                                                                                                                | $AMSBIN/unifac -smiles <SMILES> -antoine 7.23 1504.2 246.87 ...                                                                                                                                          |
 
| -hfusion                                                                                             | Enthalpy of fusion  in kJ/mol                                                                                                                                                                                                                                                                                                    | $AMSBIN/unifac -smiles <SMILES> -hfusion 6.4                                                                                                                                                             |
 
| -meltingpoint                                                                                        | Melting point of compound (K)                                                                                                                                                                                                                                                                                                    | $AMSBIN/unifac -smiles <SMILES> -meltingpoint 421.12                                                                                                                                                     |
 

Below is an example (with synthetic antoine parameters) demonstrating
the command line input for a binary mixture calculation (BINMIXCOEF)
using vapor pressure estimated from the antoine parameters.

   $AMSBIN/unifac -smiles "CCCCOCC" -antoine 5 1500 30 \
   "CCCCCC" -antoine 6 1234 10 -t BINMIXCOEF

Additionally, we present an example for calculating the solubility of
DDT in ethanol.  Since DDT is a solid at room temperature, this
requires us to input Enthalpy of Fusion and Melting Point data.

   $AMSBIN/unifac -smiles \
   "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl" -hfusion 26.28 -meltingpoint 383 \
   "CCO" -frac 0.0 1.0 -t SOLUBILITY
