Design of alternative refrigerants via global optimization

Nikolaos V. Sahinidis, Mohit Tawarmalani, Minrui Yu

Research output: Contribution to journalArticlepeer-review


Accurate and fast enumeration of large, combinatorial search spaces presents a central conceptual challenge in molecular design. To address this challenge, an algorithm is developed that guarantees globally optimal solutions to a mixed-integer nonlinear programming formulation for molecular design. The formulation includes novel structural feasibility constraints, while the algorithm provides all feasible solutions to this formulation through the implicit enumeration of a single branch-and-reduce tree. This algorithm is used to provide the complete solution set to a refrigerant design problem posed elsewhere. In addition to rediscovering CFCs, the proposed methodology identifies a number of novel potential replacements of Freon 12.

Original languageEnglish (US)
Pages (from-to)1761-1775
Number of pages15
JournalAIChE Journal
Issue number7
StatePublished - Jul 1 2003

ASJC Scopus subject areas

  • Biotechnology
  • Environmental Engineering
  • Chemical Engineering(all)


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