Generic mathematical programming formulation and solution for computer-aided molecular design |
| |
| Affiliation: | 1. Carnegie Mellon University, Pittsburgh, PA, USA;2. The Dow Chemical Company, Freeport, TX, USA;1. Chair of Technical Thermodynamics, RWTH Aachen University, 52056 Aachen, Germany;2. Institute of Thermodynamics and Thermal Process Engineering, Stuttgart University, Pfaffenwaldring 9, 70569 Stuttgart, Germany;1. Université de Toulouse, INP, UPS, LGC (Laboratoire de Génie Chimique), 4 allée Emile Monso, F-31432 Toulouse Cedex 04, France;2. CNRS, LGC (Laboratoire de Génie Chimique), F-31432 Toulouse Cedex 04, France |
| |
| Abstract: | This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model. |
| |
| Keywords: | Molecular design CAMD Chemical structure Group contribution MILP/MINLP |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
