Computer-aided mixture design using molecule superstructures

Philipp Rehner

doi:10.1016/j.compchemeng.2025.109232

Computer-aided mixture design using molecule superstructures

2025-07-05

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DOI：10.1016/j.compchemeng.2025.109232

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Abstract

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• Integrated molecular and process design for mixtures. • Molecule superstructures encode the full molecular structure during optimization. • Fast and accurate implicit automatic differentiation of process models. • Fine-tuned outer approximation algorithm for non-convex integrated design problems. • Application to organic Rankine cycle case study.

Keywords:

Molecular design

MINLP

Outer approximation

Automatic differentiation

ORC

Computer-aided mixture design using molecule superstructures

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