Abstract
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 language | English (US) |
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Pages (from-to) | 1761-1775 |
Number of pages | 15 |
Journal | AIChE Journal |
Volume | 49 |
Issue number | 7 |
DOIs | |
State | Published - Jul 1 2003 |
ASJC Scopus subject areas
- Biotechnology
- Environmental Engineering
- General Chemical Engineering