reaction.gms : Logical Inference for Reaction path synthesis

Description

Given a set of possible chemical reactions, we must verify
whether a chemical can be synthesized from a given set of
raw materials and catalysts.


References

  • Morari, M, and Grossmann, I E, Eds, Chemical Engineering Optimization Models with GAMS. Computer Aids for Chemical Engineering Corporation, 1991.
  • Raman, R, and Grossmann, I E, Relation between MINLP Modeling and Logical Inverence for Chemical Process Synthesis. Computers and Chemical Engineering 15, 2 (1991), 73-84.

Small Model of Type : MIP


Category : GAMS Model library


Main file : reaction.gms

$title Logical Inference for Reaction Path Synthesis (REACTION,SEQ=121)

$onText
Given a set of possible chemical reactions, we must verify
whether a chemical can be synthesized from a given set of
raw materials and catalysts.


Morari, M, and Grossmann, I E, Eds, Chemical Engineering Optimization
Models with GAMS. Computer Aids for Chemical Engineering Corporation,
1991.

Raman, R, and Grossmann, I E, Relation between MINLP Modeling and
Logical Inverence for Chemical Process Synthesis. Computers and
Chemical Engineering 15, 2 (1991), 73-84.

Keywords: mixed integer linear programming, reaction path synthesis, chemical
          engineering, chemical process synthesis
$offText

Set
   v  'system variables (chemicals)'
      / y01  'ch3co2c2h5',        y02  'naoc2h5'
        y03  'c2h5oh',            y04  'ch3coch2co2c2h5'
        y05  'h3o-hydronium ion', y06  'ch3coch3'
        y07  'co2',               y08  'ch3cn'
        y09  'ch3mgi',            y10  'c2h5oc2h5'
        y11  'ch3c(nmgi)ch3',     y12  'h2o'
        y13  'hcl',               y14  'ch3cho'
        y15  'ch3ch(oh)ch3',      y16  'cro3'
        y17  'h2so4',             y18  'ch2=c(ch3)2'
        y19  'o3',                y20  'hco2h'
        y21  'ch3i',              y22  'mg'
        y23  'ch3co2ch3',         y24  'hoc(ch3)3'
        y25  'ch4',               y26  'i2'
        y27  'hi',                y28  'o2'
        y29  'cr2o3',             y30  'ch3cl'
        y31  'nacn',              y32  'nacl'
        y33  'cl2',               y34  'ch3cooh'    /
   rx 'logical conditions'        / rxn01 * rxn22   /;

Alias (v,vv);

Set
   logicc(rx,v,vv) 'mathematical representation of chemical reactions'
                   / rxn01.y04.(y01,y02,y03),     rxn12.y24.(y09,y23)
                     rxn02.y06.(y04,y05),         rxn13.y18.(y24,y17)
                     rxn03.y07.(y04,y05),         rxn14.y21.(y25,y26)
                     rxn04.y03.(y04,y05),         rxn15.y27.(y25,y26)
                     rxn05.y11.(y08,y09,y10),     rxn16.y14.(y03,y28,y29)
                     rxn06.y06.(y11,y12,y13),     rxn17.y32.(y30,y31,y12)
                     rxn07.y15.(y14,y09,y10,y05), rxn18.y08.(y30,y31,y12)
                     rxn08.y06.(y15,y16,y17),     rxn19.y30.(y25,y33)
                     rxn09.y06.(y18,y19,y12),     rxn20.y13.(y25,y33)
                     rxn10.y20.(y18,y19,y12),     rxn21.y01.(y34,y03)
                     rxn11.y09.(y21,y22),         rxn22.y34.(y14,y28)     /
   rxv(rx,v) 'rx to v mapping';

rxv(rx,v) = sum(vv, logicc(rx,v,vv));

Binary Variable y(v);

Variable totsum;

Equation
   obj       'minimize y06 to determine if acetone can be produced'
   leq(rx,v) 'logic constraints';

obj..            totsum =e= y('y06');

leq(rxv(rx,v)).. sum(logicc(rxv,vv), 1 - y(vv)) =g= 1 - y(v);

Set
   yavail(v)    'available raw materials and catalysts'
                / y02, y03, y05, y10, y12, y13, y17, y22, y25, y26, y28, y31, y33 /
   ynotavail(v) 'raw materials and catalysts not available'
                / y16, y19 /;

y.fx(yavail)    = 1;
y.fx(ynotavail) = 0;

Model rulebase / all /;

solve rulebase minimizing totsum using mip;