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000090_icon-group-sender _Thu Mar 18 12:24:03 1993.msg
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Received: by cheltenham.cs.arizona.edu; Thu, 18 Mar 1993 14:17:52 MST
Date: Thu, 18 Mar 1993 12:24:03 -0500
Message-Id: <9303181724.AA25412@medinah.atc.ucarb.com>
To: icon-group@cs.arizona.edu
From: far@medinah.atc.ucarb.com
Subject: ICON application to chemical process modelling?
Status: R
Errors-To: icon-group-errors@cs.arizona.edu
I'd like to have a 'topological' copmuter model of a specific group of
chemical reactions which give a very complex product mixture.
The reaction is nucleophilic displacement by ammonia (and by the resulting
intermediate amines) on the C-Cl bonds of 1,2-dichloroethane (EDC). The
products are commonly known to chemists as ethyleneamines (i.e.- they are
formed of the -NCH2CH2- repeat unit)
I want to supply to the model:
* an integer value for the number of molecules of ammonia and/or already
formed ethyleneamines
* an integer value for the number of molecules of EDC
* rules for what new bonds can be formed [this will determine the possible
structures of the final products]
* adjustable relative rate parameters (or liklihoods of) each type of
displacement reaction. There are only about 6 [ammonia, primary NH2,
secondary NH, secondary cyclic NH, intramolecular primay NH2 and
intramolecular secondary NH].
What I want from the model is a product distribution. (#s of each
different kind of molecular structure)
The kicker here is that I want to rely on the program to generate the
structures.
Existing approaches to computational reaction modelling mostly involve
energetics to decide relative liklihood of following different reaction
pathways. The computational resources required for such models are large
because of this energetic approach.
I wish to shortcut that by using RELATIVE rates.
Also, existing approaches require the model-user to supply the reaction
pathways and product structures. I hope this 'exhausting enumeration' can
be avoided by a program that keeps track of which new bonds are formed, to
determine the product structure and (ideally) represent it graphically
(e.g.-
CH2-CH2
/ \
HN NH
\ /
CH2-CH2 ) [structure drawn in monospaced font]
for piperazine, a common product of the reaction of ammonia with EDC
I am not much of a programmer but have decided to learn ICON because of my
recreational interest in Text analysis/synthesis, machine translation,
poetry generation, etc. and use of generated text in creative endeavours
both artistic and problem solving. (JOOTSing)
I wonder if it is reasonable to try to use ICON for programming the model I
sketch above?
Suggestions and criticism are welcome.
Forrest Richey